From ara_1357_2416 at yahoo.com Sun May 1 08:48:14 2005 From: ara_1357_2416 at yahoo.com (Younes Ansari) Date: Sat, 30 Apr 2005 23:48:14 -0700 (PDT) Subject: [CPMD-list] Pair correlation function calculation Message-ID: <20050501064814.82971.qmail@web50907.mail.yahoo.com> Dear CPMD-list: I have written a pair correlation function program using CPMD trajec.xyz by MATLAB6P: 1- I told it to input the No. of (1-iterations 2-timestep 3-volume 4-the distance you want to calculate from 0 to the distance 5-the Delta: so if r =1 the program calculates r+delta to r-deta and if there is a R between this distance it will add LL=LL+1 else LL remains 0. ) 2- I have calculated the distances for each iteration=R11 to Rij 3- calculations of RHO: (V/Z)*6.02E-7 4- my g(r)=(4/3)*3.141595*RHO*((1-delta)^3))*(LL)/(average) So I want to Know if You can send me a simple program of calculating g(r) using trajec.xyz. I can tell the program to read data from which columns and line of the file trajec.xyz. just I want a SCHEMATIC type of the g(r) calcultion. I have seen the books on the CPMD refrences [1,4] but there is not enough details to get it . I want to know how to normalize my data. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20050430/08de0076/attachment.html -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: pcf.m Url: http://cpmd.org/pipermail/cpmd-list/attachments/20050430/08de0076/attachment.cc From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sun May 1 11:09:11 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sun, 1 May 2005 11:09:11 +0200 (CEST) Subject: [CPMD-list] Pair correlation function calculation In-Reply-To: <20050501064814.82971.qmail@web50907.mail.yahoo.com> Message-ID: On Sat, 30 Apr 2005, Younes Ansari wrote: YA> Dear CPMD-list: YA> I have written a pair correlation function program using CPMD trajec.xyz by MATLAB6P: YA> 1- I told it to input the No. of (1-iterations 2-timestep 3-volume YA> 4-the distance you want to calculate from 0 to the distance 5-the YA> Delta: so YA> if r =1 the program calculates r+delta to r-deta and if there is a R YA> between this distance it will add LL=LL+1 else LL remains 0. ) YA> 2- I have calculated the distances for each iteration=R11 to Rij YA> 3- calculations of RHO: (V/Z)*6.02E-7 YA> 4- my g(r)=(4/3)*3.141595*RHO*((1-delta)^3))*(LL)/(average) dear younes ansari, your scheme seems a little complicated and - as far as i can tell - does not consider the periodic boundary conditions. there are many ways how you can do this. here is what i prefer to do: lets assume you want to calculate the oxygen-hydrogen radial distribution function for a bulk water system with 32 water molecules. lets also assume, that in your input file the 32 oxygen coordinates come first and then the 64 hydrogens, that means that the coordinates will be in the same order in your trajectory file. and finally you need to know the dimensions of your supercell for the PBC treatment: let's assume a cubic box with 10.0 angstrom sidelength, but the following scheme will work with any orthorhombic supercell. now you you read in the trajectory step by step and for each step you loop over the oxygen indices and then over the hydrogen indices to collect the oxygen-hydrogen distances into a histogram with delta(r) 0.1 angstrom: do i=1,32 do j=33,96 call rdftohist(x(i),y(i),z(i),x(j),y(j),z(j),hist,0.1,boxx,boxy,boxz) end do end do in the rdftohist subroutine you now add or subtract boxx so many times from dx=xi-xj that its value is between -boxx/2 and boxx/2 and the same for dy and dz. now you compute the minimum image distance from sqrt(dx*dx+dy*dy+dz*dz) divide by delta add 0.5 and make it integer. this number is the histogram index, that you have to increment by one to count this pair. this you repeat for each time step and divide by the number of time steps. each histogram entry i now represents the number of hydrogens in the distance from delta*(i-1) to delta*i. the final rdf is the ratio of this quantity to a ideal gas distribution in the same volume. the normalization coefficient is thus the volume of the reference particle divided by the volume of each sphere shell of the histogram particle_vol = boxx * boxy * boxz / 32; do i=1,nhist slice_vol = 4.0 / 3.0 * PI * ((delta*i)**3 - ((delta*(i-1))**3)) g(i) = hist(i)*particle_vol/slice_vol end do to have g(oo) -> 1 you can additionally multiply by the ratio between the reference and pair particles (= 0.5 in this case). YA> So I want to Know if You can send me a simple program of calculating YA> g(r) using trajec.xyz. I can tell the program to read data from which YA> columns and line of the file trajec.xyz. just I want a SCHEMATIC type YA> of the g(r) calcultion. I have seen the books on the CPMD refrences YA> [1,4] but there is not enough details to get it . I want to know how YA> to normalize my data. i beg to differ: equation 2.94 in allen and tildesley describes _exactly_ the algorithm and the following section give a few hints on how to implement it. and section 6.2 outlines in detail the same algorithm as above for a monoatomic liquid (where you can save time by taking advantage of the fact, that the pair A-B is the same a B-A). algorithm 7 in frenkel and smit is another version of what you want to calculate, also with example code. regards, axel kohlmeyer. YA> YA> YA> __________________________________________________ YA> Do You Yahoo!? YA> Tired of spam? Yahoo! Mail has the best spam protection around YA> http://mail.yahoo.com -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From snarooka at yahoo.com Mon May 2 09:28:02 2005 From: snarooka at yahoo.com (sanjeev narooka) Date: Mon, 2 May 2005 00:28:02 -0700 (PDT) Subject: [CPMD-list] question about charge and cell dimension Message-ID: <20050502072802.70103.qmail@web54303.mail.yahoo.com> hi All cpmd user, i have some questions in cpmd input should we define the charge on each and every atoms as it was in system specification part of moldy reference input(see Axel web page) and one more, when we define cell dimension in cpmd-input file something like as CELL 8.00 1.0 1.0 0.0 0.0 0.0 then its output shows the cell dimension which is same as CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000 why it does not show the same cell dimension as it was defined in input file thanks sanjeev __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From ari.p.seitsonen at iki.fi Mon May 2 19:10:39 2005 From: ari.p.seitsonen at iki.fi (Ari P Seitsonen) Date: Mon, 2 May 2005 19:10:39 +0200 (CEST) Subject: [CPMD-list] question about charge and cell dimension In-Reply-To: <20050502072802.70103.qmail@web54303.mail.yahoo.com> References: <20050502072802.70103.qmail@web54303.mail.yahoo.com> Message-ID: Dear Sanjeev, On Mon, 2 May 2005, sanjeev narooka wrote: > hi All cpmd user, > > i have some questions > > in cpmd input should we define the charge on each and > every atoms as it was in system specification part of > moldy reference input(see Axel web page) No, this information is not necessary in the calculation. The valence charge is read from the pseudo potential file, and all the rest - the electron-electron, electron-ion, (ion-ion = nucleus-nucleus) interactions are defined in the density functional calculation. > and one more, when we define cell dimension in > cpmd-input file something like as > > CELL > 8.00 1.0 1.0 0.0 0.0 0.0 > > then its output shows the cell dimension which is same > as > > CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 > 0.0000 0.0000 > > why it does not show the same cell dimension as it was > defined in input file CPMD works internally in atomic units, thus the output is in Bohr atomic units (the conversion factor is given in the manual, 1 Bohr = 0.529... Angstrom). This is true for almost all the output unless explicitly mentioned (dipoles are given in Debye as well, TRAJEC.xyz and GEOMETRY.xyz are in Angstrom, ...). Greetings from warm Paris!, apsi > thanks > sanjeev > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ CNRS & IMPMC, Universit? Pierre et Marie Curie 4 place Jussieu, case 115 / F-75252 Paris Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820 From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon May 2 19:24:04 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 2 May 2005 19:24:04 +0200 (CEST) Subject: [CPMD-list] question about charge and cell dimension In-Reply-To: <20050502072802.70103.qmail@web54303.mail.yahoo.com> Message-ID: On Mon, 2 May 2005, sanjeev narooka wrote: SN> hi All cpmd user, SN> hi sanjeev, SN> i have some questions SN> SN> in cpmd input should we define the charge on each and SN> every atoms as it was in system specification part of SN> moldy reference input(see Axel web page) no you don't _need_ to define those. they are only used to improve the initial guess of the wavefunction from a set of atomic slater orbitals. that is all. SN> and one more, when we define cell dimension in SN> cpmd-input file something like as SN> SN> CELL SN> 8.00 1.0 1.0 0.0 0.0 0.0 SN> SN> then its output shows the cell dimension which is same SN> as SN> SN> CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 SN> 0.0000 0.0000 cpmd uses internally only atomic units. 8.0/15.1178 = 0.5291775... = 1 bohr in angstrom. regards, axel. SN> why it does not show the same cell dimension as it was SN> defined in input file SN> SN> SN> thanks SN> sanjeev SN> SN> __________________________________________________ SN> Do You Yahoo!? SN> Tired of spam? Yahoo! Mail has the best spam protection around SN> http://mail.yahoo.com SN> _______________________________________________ SN> CPMD-list mailing list SN> CPMD-list at cpmd.org SN> http://cpmd.org/mailman/listinfo/cpmd-list SN> SN> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From zhenyu.li at gmail.com Mon May 2 20:53:15 2005 From: zhenyu.li at gmail.com (Zhenyu LI) Date: Mon, 2 May 2005 14:53:15 -0400 Subject: [CPMD-list] Fermi Energy of Bulk Gold Message-ID: <36bbab89050502115351ebfe4a@mail.gmail.com> Dear All, When I used the following input file to calculate the electronic strucuture of gold, I got the chemical potential as 1.41 eV. But the popular value is about -5.3 eV. What's the problem? &CPMD OPTIMIZE WAVEFUNCTION MAXSTEP 500 LANCZOS DIAGONALISATION LANCZOS PARAMETER 100 16 0 1.E-8 &END &DFT FUNCTIONAL PBE &END &SYSTEM ANGSTROM SCALE SYMMETRY 1 CELL 4.0782 1.0 1.0 0.0 0.0 0.0 CUTOFF 70 STATES 30 KPOINTS MONKHORST-PACK 9 9 9 &END &ATOMS *Au_GO_PBE LMAX=D LOC=P 4 0.0000 0.000 0.00 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 &END Best Wishes, Zhenyu From cur at zurich.ibm.com Mon May 2 22:38:45 2005 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Mon, 2 May 2005 22:38:45 +0200 Subject: [CPMD-list] New stable CPMD version - CPMD V3.9.2 Message-ID: Dear CPMD users, finally the long awaited CPMD update is ready for you!!! ( CPMD V 3.9.2). This version contains several bug fixes, improved OpenMP parallelization, ports for Mac OS-X, CrayX1, IBM POWER5 (AIX and PowerLinux) and IBM JS20 blades(PowerLinux). Moreover the utility cpmd2cube has been greatly improved (many thanks to Axel Kohlmeyer), the tests cases cleaned and extended, and a more complete pseudo potential library is now available ( many thanks to Mauro Boero). The pubblication list on the web site has been updated to 2004 (please check and report error and/or omissis). We suggest to have a look also to the new CPMD tutorial http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-tutor/ (thanks to Axel Kohlmeyer, Carmen Rovira and Roger Russeau). Best Regards, Your CPMD team. Alessandro CURIONI, PhD Research Staff Member Computational Biochemistry and Material Science group IBM Research Division - Zurich Research Laboratory Saumerstrasse 4 8003 Rueschlikon - Switzerland e-mail: cur at zurich.ibm.com www: www.zurich.ibm.com Tel: +41-1-7248633 Fax: +41-1-7248958 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20050502/d7622e4c/attachment.html From ari.p.seitsonen at iki.fi Mon May 2 23:15:30 2005 From: ari.p.seitsonen at iki.fi (Ari P Seitsonen) Date: Mon, 2 May 2005 23:15:30 +0200 (CEST) Subject: [CPMD-list] Fermi Energy of Bulk Gold In-Reply-To: <36bbab89050502115351ebfe4a@mail.gmail.com> References: <36bbab89050502115351ebfe4a@mail.gmail.com> Message-ID: Dear Zhenyu, I guess that you took the value for chemical potential directly from the output from the bulk calculation for gold, right? That value is arbitrary, since it hasn't been adjusted with respect to the vacuum level, what is probably the case with the value of 5.3 eV. Another point: I strongly suggest you to use Fermi broadening (keyword 'FREE ENERGY FUNCTIONAL') for this calculation! It might be that the calculation converges, however the probability that you're trapped in a local minimum is high. And should you experience problems with convergence, you should employ some mixing of the electron density. Greetings, apsi On Mon, 2 May 2005, Zhenyu LI wrote: > Dear All, > > When I used the following input file to calculate the electronic > strucuture of gold, > I got the chemical potential as 1.41 eV. But the popular value is about -5.3 eV. > What's the problem? > > &CPMD > OPTIMIZE WAVEFUNCTION > MAXSTEP > 500 > LANCZOS DIAGONALISATION > LANCZOS PARAMETER > 100 16 0 1.E-8 > &END > > &DFT > FUNCTIONAL PBE > &END > > &SYSTEM > ANGSTROM > SCALE > SYMMETRY > 1 > CELL > 4.0782 1.0 1.0 0.0 0.0 0.0 > CUTOFF > 70 > STATES > 30 > KPOINTS MONKHORST-PACK > 9 9 9 > &END > > &ATOMS > *Au_GO_PBE > LMAX=D LOC=P > 4 > 0.0000 0.000 0.00 > 0.5 0.5 0.0 > 0.0 0.5 0.5 > 0.5 0.0 0.5 > &END > > Best Wishes, > Zhenyu > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ CNRS & IMPMC, Universit? Pierre et Marie Curie 4 place Jussieu, case 115 / F-75252 Paris Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820 From radbalu at comcast.net Tue May 3 00:37:06 2005 From: radbalu at comcast.net (Rad Balu) Date: Mon, 2 May 2005 18:37:06 -0400 Subject: [CPMD-list] (no subject) References: Message-ID: <000701c54f67$7a930b50$6401a8c0@D3B9FD51> Hi, I am working on the second approach and when I get things working and tested against few systems I will provide the group with the scripts. I can't find enough details about the geo interface either in the documentation or in the code. There are couple of lines of comments in the code that is not even saying how to invoke the interface for properties such as dipoles (local). I am also running the MD runs (dipole dynamics) for a system with 56 atoms. So far it has accumulated around 50000 dipole data points. When I run the fourier program that I downloaded from the tutorial web site, I only get about 25 - 30 frequencies. Do I have do accumulate lot more points for such a calculation and if so, roughly how many more points may be required? I am also exploring the package pwscf for intensity calculations. From the document for the package it appears that it supports IR intensity calculations and it also has cpmd as part of the package. What is the relation between these two packages ?(that is pwscf and cpmd) Is it possible to use the code in pwscf for intensity calculations with cpmd modules? Can pwscf be compiled with intel compiler for IA64 and MPI architecture? Thanks in advance for providing any pointers. Rad ----- Original Message ----- From: "Salomon Billeter" To: ; "Rad Balu" Cc: Sent: Friday, April 15, 2005 3:40 AM Subject: Re: [CPMD-list] (no subject) > Dear Rad, dear Axel, > > > RB> I am wondering whether it is possible to invoke cpmd programmatically > to > > RB> perform a sequence of single point energy calculations. My intent is > to > > RB> perform such calculations to calculcate intensities and anharmonic > > RB> frequencies. I would like to have any suggestions on how to go about > it > > RB> if it is feasible at all. > > > > dear rad, > > > > i see two ways how you can do this: > > > > a) you modify the sourcecode of CPMD and write a 'driver' > > routine to repeatedly call the subroutine wfopts and > > then just modify any parameters you see fit (within the > > constraints of what can be changed without initializing > > everything from scratch). > > a starting point for this already exists, see c) > > > b) you write a script/program to generate a series of input > > files and then run them one after another (or in parallel, > > if you have the resources). > > if you just move some coordinates around a little bit, you > > can also just modify the GEOMETRY file between runs and do a > > RESTART WAVEFUNCTION COORDINATES GEOFILE LATEST with the _same_ > > input file. this way you can re-use the wavefunction of the > > previous runs and may be able to save some time. > > c) you can use the EGO interface by choosing INTERFACE EGO in the > &CPMD section. This interface is very versatile and not limited > to QM/MM. You'll find more information in the file egointer.F > and in the manual. There is a simple handshake using files, and > both the input and the output are exchanged using files. > > Best regards, > Salomon > From ara_1357_2416 at yahoo.com Tue May 3 13:31:09 2005 From: ara_1357_2416 at yahoo.com (Younes Ansari) Date: Tue, 3 May 2005 04:31:09 -0700 (PDT) Subject: [CPMD-list] Cs_qi_LDA Message-ID: <20050503113109.65479.qmail@web50909.mail.yahoo.com> Dear Dr.kohlmeyer and CPMD list: First I want to thank you for helping me calculate pair corr .. function I have used the GEODECKER file to use Cs_q1_LDA and got NAN in my output files. So I send you the files to see if there is a problem with it. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20050503/b8e4fcd5/attachment.html -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Cs_q1_LDA Url: http://cpmd.org/pipermail/cpmd-list/attachments/20050503/b8e4fcd5/attachment.cc -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Cs_q9_LDA Url: http://cpmd.org/pipermail/cpmd-list/attachments/20050503/b8e4fcd5/attachment-0001.cc From rendres at molbio.Princeton.EDU Tue May 3 16:02:52 2005 From: rendres at molbio.Princeton.EDU (Endres, Robert) Date: Tue, 3 May 2005 10:02:52 -0400 Subject: [CPMD-list] from phonons to spring constants Message-ID: <5642616551FFB140B0086023731A5580033FBF50@molbio.Princeton.EDU> Hi all, I tried to calculate the phonon frequencies of a single, initially relaxed water molecule. The idea is to derive spring constants and to subsequently use Hook's law to calculate the forces on the three atoms for an arbitrary water structure. In addition to files HESSIAN and MOLVIB, the data below is the raw output from CPMD. First, does anyone know what "Projection (by PURGED routine)" means? Furthermore, any ideas on how to obtain the vibrational modes corresponding to the frequencies below? The deviations from equilibrium for each mode times its sping constant would presumably give the negative force. Any help is appreciated? Regards, Robert ********************************************************* Raw second derivative matrix: No trans/rot elimination Harmonic frequencies in cm^-1: -736.9 -634.5 -574.4 -339.5 -229.5 19.9 1517.4 4121.3 4238.3 Translations eliminated from second derivative matrix Harmonic frequencies in cm^-1: -735.6 -634.3 -574.4 0.0 0.0 0.0 1517.4 4121.3 4238.3 Projection (by PURGED routine): Harmonic frequencies in cm^-1: -1002.3 -692.8 -574.4 0.0 0.0 0.0 1520.7 4122.8 4223.3 From zhenyu.li at gmail.com Tue May 3 16:11:17 2005 From: zhenyu.li at gmail.com (Zhenyu LI) Date: Tue, 3 May 2005 10:11:17 -0400 Subject: [CPMD-list] Re: Fermi Energy of Bulk Gold In-Reply-To: References: <36bbab89050502115351ebfe4a@mail.gmail.com> Message-ID: <36bbab89050503071167b2fbdc@mail.gmail.com> Dear Ari, Eyvaz, and Abraham Thanks for your suggestions. > I guess that you took the value for chemical potential directly from the > output from the bulk calculation for gold, right? That value is arbitrary, > since it hasn't been adjusted with respect to the vacuum level, what is > probably the case with the value of 5.3 eV. How to get the vacuum level then? For surface system, it seems that I can use ELECTROSTATIC POTENTIAL keyword, and find the electrostatic potential value at vacuum position. right? But I don't know how to do it for bulk system. > Another point: I strongly suggest you to use Fermi broadening (keyword > 'FREE ENERGY FUNCTIONAL') for this calculation! It might be that the > calculation converges, however the probability that you're trapped in a > local minimum is high. The default electron temperature for FREE ENERGY FUNCTIONAL is high. If I want to calculate the electronic structure for zero temperature, how about to directly set TEMPERATURE ELECTRON to zero with FREE ENERGY FUNCTIONAL? >And should you experience problems with convergence, > you should employ some mixing of the electron density. I have expected that if I don't specify any mixing keywords in my input file, a default mixing scheme ( Anderson ? ) will be used, right? And if anybody can share some experience on choosing mixing method, it will be greatly appreciated. There are a few mixing methods in CPMD, but I don't know which one should be chosen for a specific problem. Best wishes, Zhenyu From jhouska at kfy.zcu.cz Tue May 3 16:17:07 2005 From: jhouska at kfy.zcu.cz (Jiri Houska) Date: Tue, 3 May 2005 16:17:07 +0200 Subject: [CPMD-list] Memory allocation Message-ID: <1115129827.427787e3569c6@webmail.zcu.cz> Hi all CPMD users, I am now running CPMD on Intel Pentium 4 with 4GB memory. The CPMD version is 3.9.1, compiled with ifc 8.1.0.24 using configuration file BOCHUM-P4 downloaded from http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux. The OS is Suse9.2 with bigsmp Kernel which should support up to 64 GB memory. My problem is that the program ends with error message "memory allocation failed" when it needs more than (approx.) 1 GB of memory. For example, a WfOptimization (approx. 100 atoms, 10A cubic cell) with cutoff of 45Ry runs well with peak memory usage (declared at the end of the output file) of 992 MB (~25% of computer limit), while the same job with cutoff of 50Ry ends with "memory allocaton failed". Of course, for most of the run the memory usage was much lower than the peak. I have checked using another programs that usage of at least 2 GB of memory for one process is no problem for the computer, so I believe that the problem (lack of my knowledge) is related to the CPMD program itself. Using "INITIALIZE WAVEFUNCTION RANDOM" (not "... ATOM") improved the limit slightly (45 -> 50 Ry), but nothing more. Does anybody have any idea how to use with CPMD whole memory of the computer (4 GB)? Thanks a lot for any help! Jiri Houska PhD student University of West Bohemia Czech Republic From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue May 3 16:54:38 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 3 May 2005 16:54:38 +0200 (CEST) Subject: [CPMD-list] Memory allocation In-Reply-To: <1115129827.427787e3569c6@webmail.zcu.cz> Message-ID: On Tue, 3 May 2005, Jiri Houska wrote: JH> Hi all CPMD users, hi jiri, JH> I am now running CPMD on Intel Pentium 4 with 4GB memory. The CPMD version is JH> 3.9.1, compiled with ifc 8.1.0.24 using configuration file BOCHUM-P4 downloaded JH> from http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux. The OS JH> is Suse9.2 with bigsmp Kernel which should support up to 64 GB memory. stile you have a 32-bit operating system, so you address space per process is limited to 3GB minus a little bit. now you can improve the current situation a little bit by changing the code in memory.F around line 100 from #if defined(__HP) IF(IP_XM.EQ.0) THEN IERROR=1 ENDIF to #if defined(__HP) || defined(__PGI) || defined(LINUX_IFC) || defined(__OSX) IF(IP_XM.EQ.0) THEN IERROR=1 ENDIF so you'll get at least 2GB. for more you'll have to run a parallel job with multiple copies on your single node (as stated before, the limit is per process), but from previous experience, a job needing so much memory usually needs a parallel machine for a decent performance anyway. the new version 3.9.2 should have that fix already included. JH> My problem is that the program ends with error message "memory allocation JH> failed" when it needs more than (approx.) 1 GB of memory. For example, a JH> WfOptimization (approx. 100 atoms, 10A cubic cell) with cutoff of 45Ry runs well JH> with peak memory usage (declared at the end of the output file) of 992 MB (~25% JH> of computer limit), while the same job with cutoff of 50Ry ends with "memory JH> allocaton failed". Of course, for most of the run the memory usage was much JH> lower than the peak. JH> JH> I have checked using another programs that usage of at least 2 GB of memory for JH> one process is no problem for the computer, so I believe that the problem (lack JH> of my knowledge) is related to the CPMD program itself. Using "INITIALIZE JH> WAVEFUNCTION RANDOM" (not "... ATOM") improved the limit slightly (45 -> 50 Ry), JH> but nothing more. JH> JH> Does anybody have any idea how to use with CPMD whole memory of the computer (4 JH> GB)? Thanks a lot for any help! the best solution is probably to put the memory into an opteron machine ;-). SMP intel xeon machines do not respond very well to the memory bandwidth requirements of a CPMD calculation. i've had cases, where running in parallel over both cpus was slower than running a single copy of the parallel binary (which in turn is about 10% slower than the serial binary). regards, axel. JH> Jiri Houska JH> PhD student JH> University of West Bohemia JH> Czech Republic JH> JH> JH> JH> JH> JH> JH> _______________________________________________ JH> CPMD-list mailing list JH> CPMD-list at cpmd.org JH> http://cpmd.org/mailman/listinfo/cpmd-list JH> JH> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue May 3 16:56:32 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 3 May 2005 16:56:32 +0200 (CEST) Subject: [CPMD-list] Cs_qi_LDA In-Reply-To: <20050503113109.65479.qmail@web50909.mail.yahoo.com> Message-ID: On Tue, 3 May 2005, Younes Ansari wrote: YA> Dear Dr.kohlmeyer and CPMD list: YA> First I want to thank you for helping me calculate pair corr YA> .. function YA> I have used the GEODECKER file to use Cs_q1_LDA and got NAN in my YA> output files. So I send you the files to see if there is a problem YA> with it. please enlighten us and tell us _where_ you got the NaNs and what kind of calculation you were trying to run (and possibly on what hardware). regards, axel. -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue May 3 17:35:10 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 3 May 2005 17:35:10 +0200 (CEST) Subject: [CPMD-list] (no subject) In-Reply-To: <000701c54f67$7a930b50$6401a8c0@D3B9FD51> Message-ID: On Mon, 2 May 2005, Rad Balu wrote: RB> Hi, hi rad, RB> I am working on the second approach and when I get things working and RB> tested against few systems I will provide the group with the scripts. RB> I can't find enough details about the geo interface either in the RB> documentation or in the code. There are couple of lines of comments in RB> the code that is not even saying how to invoke the interface for RB> properties such as dipoles (local). you have to dig a little deeper to figure out the handshake. basically it boils down (salomon please correct me, if i am getting it wrong). 1.) if the name of the input file contains .run, then cpmd waits on start until a file QMSTART appears. this is supposed to be written by the 'driver' program -> control.F around line 338 cpmd will delete the file and thus the driver knows, that cpmd is running. 2.) the rest of the handshake should be in egointer.F where the two codes tell each other to get started by creating a file name QMCONTINUE or EGOCONTINUE respectively RB> I am also running the MD runs (dipole dynamics) for a system with 56 atoms. RB> So far it has accumulated around 50000 dipole data points. When I run the RB> fourier program that I downloaded from the tutorial web site, I only get RB> about 25 - 30 frequencies. Do I have do accumulate lot more points for such RB> a calculation and if so, roughly how many more points may be required? you probably have a continued run. those have lines with '<< NEW DATA >>' the code posted on the tutorial page does not know how to handle those. try removing those lines (best on a copy, if the job is still running). RB> I am also exploring the package pwscf for intensity calculations. From the RB> document for the package it appears that it supports IR intensity RB> calculations and it also has cpmd as part of the package. What is the RB> relation between these two packages ?(that is pwscf and cpmd) Is it possible RB> to use the code in pwscf for intensity calculations with cpmd modules? the CP-MD in pwscf (or quantum-espresso to be more precise) are actually (still) two codes that implement the same car-parrinello hamiltonian as cpmd does, also several developers worked at some point in time on either or both codes and there may even be some stuff in them that dates back to the first car-parrinello code. from a practical point of view the CPMD code has its strong points in running CP molecular dynamics at the gamma point with excellent parallel scaling, whereas the pwscf code has much better support for k-points (including ultrasoft pseudopotentials) and metals. many of its features seem to be more geared towards solid state physics. of course this is an oversimplification and my personal impression but that should at least represent the general trend. to move code from pwscf to cpmd you have to be aware of the fact that pwscf is licensend under GPL and cpmd is not. also pwscf is (mostly) fortran 90 whereas cpmd is (mostly) fortran 77. as far as i understand it, you may interface cpmd to pwscf, at the very least when you do it only for youself, but you should consult alessandro curioni about the implications when you want to contribute such code for inclusion into the cpmd distribution. RB> Can pwscf be compiled with intel compiler for IA64 and MPI architecture? yes, pwscf works with IA64 and MPI. the intel compilers and MKL (needed for IA64) are a primary development platform (on ia32, though). for more details, please see the www.pwscf.org and there also is a pwscf mailing list. regards, axel. RB> RB> Thanks in advance for providing any pointers. RB> Rad -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From zhenyu.li at gmail.com Tue May 3 20:06:55 2005 From: zhenyu.li at gmail.com (Zhenyu LI) Date: Tue, 3 May 2005 14:06:55 -0400 Subject: [CPMD-list] Re: Fermi Energy of Bulk Gold In-Reply-To: <36bbab89050503071167b2fbdc@mail.gmail.com> References: <36bbab89050502115351ebfe4a@mail.gmail.com> <36bbab89050503071167b2fbdc@mail.gmail.com> Message-ID: <36bbab89050503110618138d90@mail.gmail.com> Hi again, I find that the calculation with FREE ENERGY FUNCTIONAL at zero temperature gives different result from the calculation without FREE ENERGY FUNCTIONAL. strange, right? Zhenyu > The default electron temperature for FREE ENERGY FUNCTIONAL is high. > If I want to calculate the electronic structure for zero temperature, how > about > to directly set TEMPERATURE ELECTRON to zero with FREE ENERGY FUNCTIONAL? > > >And should you experience problems with convergence, > > you should employ some mixing of the electron density. > > I have expected that if I don't specify any mixing keywords in my > input file, a default > mixing scheme ( Anderson ? ) will be used, right? > > And if anybody can share some experience on choosing mixing method, it > will be greatly > appreciated. There are a few mixing methods in CPMD, but I don't know > which one should > be chosen for a specific problem. > > Best wishes, > Zhenyu > From snarooka at yahoo.com Wed May 4 06:44:06 2005 From: snarooka at yahoo.com (sanjeev narooka) Date: Tue, 3 May 2005 21:44:06 -0700 (PDT) Subject: [CPMD-list] classical MD velocity incorporation in CPMD input file Message-ID: <20050504044406.80995.qmail@web54305.mail.yahoo.com> Hello All cpmd user I have one more question, in Axel web page it is indicated that "Archive the coordinates and velocities of the last 50 ----------------------------- ps of the trajectory at 2 fs distance for late" i can have the coordinates of all atoms from moldy to be used in cpmd run, but it is not possible to get the velocity of every atoms separately by using moldy utility "dumpext" as it is providing only centre of mass velocity not the velocity of all 32 oxygen atom, or the velocity of 64 Hydrogen atom. and i think in order to have cpmd read the old velocity, we first have to generate a Gemetry file in the cpmd format using these velocities obtained from previous classical md run. And then start cpmd specifying Restart,if i am right so how it is possible to label the velocity of all atoms in the supercell of cpmd. or we have to make cpmd read only the velocity of centre of mass and that will be the incorporation of old velocity from classical run in cpmd input file thanks your truly sanjeev __________________________________ Do you Yahoo!? Yahoo! Small Business - Try our new resources site! http://smallbusiness.yahoo.com/resources/ From jhouska at kfy.zcu.cz Wed May 4 12:17:42 2005 From: jhouska at kfy.zcu.cz (Jiri Houska) Date: Wed, 4 May 2005 12:17:42 +0200 Subject: [CPMD-list] Memory allocation - CORRUPTED In-Reply-To: References: Message-ID: <1115201862.4278a146def70@webmail.zcu.cz> Hi Axel, thank you very much for your reply. I made the suggested change (planned for version 3.9.2) and recompiled the program. Unfortunately, the result was that the program (including jobs with very low memory requirements) ends now always immediately with error message "PROGRAM STOPS IN SUBROUTINE MEMORY CHECK| CORRUPTED MEMORY" - please find the attachement "Axel" if you want. I tried also to set IERROR always to 1 or always to 0 by adding this command just after the #if-#endif sequence changed (attachements IERROR=1 and IERROR=0). It seems that the case IERROR=0 is equivalent to the version without this setting (attachement Axel). However, the program is not working. Please do you (or anybody) have any idea how to fix it (not only delete the changes and use the original 3.9.1 version, but how to use at least 2 GB of memory for 1 cpmd process which was my original question)? Thanks in advance! Jiri Houska > now you can improve the current situation a little bit by > changing the code in memory.F around line 100 from > #if defined(__HP) > IF(IP_XM.EQ.0) THEN > IERROR=1 > ENDIF > > to > > #if defined(__HP) || defined(__PGI) || defined(LINUX_IFC) || defined(__OSX) > IF(IP_XM.EQ.0) THEN > IERROR=1 > ENDIF > > so you'll get at least 2GB. > -------------- next part -------------- A non-text attachment was scrubbed... Name: Axel Type: application/octet-stream Size: 5410 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20050504/973398b6/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: IERROR=0 Type: application/octet-stream Size: 5410 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20050504/973398b6/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: IERROR=1 Type: application/octet-stream Size: 4140 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20050504/973398b6/attachment-0002.obj From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed May 4 12:44:44 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 4 May 2005 12:44:44 +0200 (CEST) Subject: [CPMD-list] classical MD velocity incorporation in CPMD input file In-Reply-To: <20050504044406.80995.qmail@web54305.mail.yahoo.com> Message-ID: On Tue, 3 May 2005, sanjeev narooka wrote: SN> Hello All cpmd user hello sanjeev, SN> I have one more question, in Axel web page it is SN> indicated that SN> SN> "Archive the coordinates and velocities of the last SN> 50 SN> ----------------------------- SN> ps of the trajectory at 2 fs distance for late" this is just so you can analyze the data (e.g. calculate velocity autocorrelation functions) and compare to the equivalent results from CPMD runs. SN> i can have the coordinates of all atoms from moldy to SN> be used in cpmd run, but it is not possible to get the SN> velocity of every atoms separately by using moldy SN> utility "dumpext" as it is providing only centre of SN> mass velocity not the velocity of all 32 oxygen atom, SN> or the velocity of 64 Hydrogen atom. well, you _can_ get the angular velocites of the molecules from the quaternion velocities and compute from that the velocities of the individual atoms. that is a bit of not so obvious vector algebra, but doable (i have some code to do that for water, if you really, really want to do that). SN> and i think in order to have cpmd read the old SN> velocity, we first have to generate a Gemetry file in SN> the cpmd format using these velocities obtained from SN> previous classical md run. And then start cpmd SN> specifying Restart,if i am right no. since the classical water geometry is a bit different from the one obtained by the cpmd you will have to do some additional equilibration anyways and for that using a new velocity distribution (as generated by the TEMPERATURE keyword) is just as good. SN> so how it is possible to label the velocity of all SN> atoms in the supercell of cpmd. or we have to make SN> cpmd read only the velocity of centre of mass and that SN> will be the incorporation of old velocity from SN> classical run in cpmd input file in the given example you just use the xyz2cpmd script to create the &ATOMS and &SYSTEM section to complete the given cpmd input template. for other systems, you can also take an old input and just adjust/rewrite the &SYSTEM/&ATOMS sections to match your new system with a text editor. please see the manual for a more detailed description of the input syntax and http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-tutor/part3.html for a simpler example with more detailed commentary. in fact, i'd recommend to start with the tutorial - however incomplete it currently is - before you work through water example (it has been integrated into the tutorial, but without the classical pre-equilibration). regards, axel. SN> thanks SN> your truly SN> sanjeev SN> SN> SN> SN> SN> SN> SN> SN> __________________________________ SN> Do you Yahoo!? SN> Yahoo! Small Business - Try our new resources site! SN> http://smallbusiness.yahoo.com/resources/ SN> _______________________________________________ SN> CPMD-list mailing list SN> CPMD-list at cpmd.org SN> http://cpmd.org/mailman/listinfo/cpmd-list SN> SN> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From pis_diez at yahoo.com.ar Wed May 4 15:43:49 2005 From: pis_diez at yahoo.com.ar (Reinaldo Pis Diez) Date: Wed, 04 May 2005 10:43:49 -0300 Subject: [CPMD-list] Compilation of version 3.9.2 under SGI Origin Message-ID: <4278D195.5080001@yahoo.com.ar> Dear folks, I'm trying to compile the new version of CPMD, 3.9.2, in a SGI Origin using MPI. The OS is IRIX64 c2 6.5 10070055 IP27 (as output of "uname -a") and the compilers are MIPSpro Compilers: Version 7.3.1.1m (output of "f90 -version"). I generated the Makefile using SGI-ORIGIN-MPI for the platform. The compilation stops in file fileopen.f with the following message: OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='OLD',ACCESS='APPEND') ^ f90-24 f90: ERROR FILEOPEN, File = ./fileopen.f, Line = 19, Column = 63 The character constant "APPEND ", for the I/O control information list item ACCESS, is not allowed. I know from fortran77 that ACCESS can be DIRECT or SEQUENTIAL. Since I don't know how F77 evolved to F90 then I ask for help to the list. Thanks in advance. Regards, Reinaldo From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed May 4 16:21:23 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 4 May 2005 16:21:23 +0200 (CEST) Subject: [CPMD-list] Compilation of version 3.9.2 under SGI Origin In-Reply-To: <4278D195.5080001@yahoo.com.ar> Message-ID: On Wed, 4 May 2005, Reinaldo Pis Diez wrote: RD> Dear folks, dear reinaldo, there must be an error in your makefile. CPPFLAGS has to contain -D__SGI and in that case fileopen.f should contain OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='OLD', POSITION='APPEND') which works. APPEND is non-standard with fortran77, so several vendors have used different conventions. regards, axel. RD> RD> I'm trying to compile the new version of CPMD, 3.9.2, in a SGI RD> Origin using MPI. The OS is IRIX64 c2 6.5 10070055 IP27 (as output of RD> "uname -a") and the compilers are MIPSpro Compilers: Version 7.3.1.1m RD> (output of "f90 -version"). I generated the Makefile using RD> SGI-ORIGIN-MPI for the platform. RD> The compilation stops in file fileopen.f with the following message: RD> RD> OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='OLD',ACCESS='APPEND') RD> ^ RD> f90-24 f90: ERROR FILEOPEN, File = ./fileopen.f, Line = 19, Column = 63 RD> The character constant "APPEND ", for the I/O control information RD> list item ACCESS, is not allowed. RD> RD> I know from fortran77 that ACCESS can be DIRECT or SEQUENTIAL. Since RD> I don't know how F77 evolved to F90 then I ask for help to the list. RD> Thanks in advance. RD> Regards, RD> RD> Reinaldo RD> RD> _______________________________________________ RD> CPMD-list mailing list RD> CPMD-list at cpmd.org RD> http://cpmd.org/mailman/listinfo/cpmd-list RD> RD> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From pis_diez at yahoo.com.ar Wed May 4 17:24:35 2005 From: pis_diez at yahoo.com.ar (Reinaldo Pis Diez) Date: Wed, 04 May 2005 12:24:35 -0300 Subject: [CPMD-list] Compilation of version 3.9.2 under SGI Origin In-Reply-To: References: Message-ID: <4278E933.40609@yahoo.com.ar> Dear Axel, > > there must be an error in your makefile. CPPFLAGS has to contain > -D__SGI and in that case fileopen.f should > contain > > OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='OLD', POSITION='APPEND') > > which works. > You're right. The Makefile has the flag -D__SGI in CPPFLAGS. I changed ACCESS to POSITION in fileopen.f and the compilation suceeded. Now, I'm running some test jobs to check that cpmd.x was correctly built. Thanks for your help. Regards, Reinaldo From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed May 4 18:06:07 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 4 May 2005 18:06:07 +0200 (CEST) Subject: [CPMD-list] Compilation of version 3.9.2 under SGI Origin In-Reply-To: <4278E933.40609@yahoo.com.ar> Message-ID: On Wed, 4 May 2005, Reinaldo Pis Diez wrote: RD> Dear Axel, RD> RD> > RD> > there must be an error in your makefile. CPPFLAGS has to contain RD> > -D__SGI and in that case fileopen.f should RD> > contain RD> > RD> > OPEN(UNIT=IUNIT,FILE=FILEN(IA:IE),STATUS='OLD', POSITION='APPEND') RD> > RD> > which works. RD> > RD> RD> You're right. The Makefile has the flag -D__SGI in CPPFLAGS. I RD> changed ACCESS to POSITION in fileopen.f and the compilation suceeded. RD> Now, I'm running some test jobs to check that cpmd.x was correctly built. dear reinaldo, if fileopen.f had ACCESS instead of POSITION then there is a high chance, that other files have been preprocessed wrong as well. perhaps those files were a leftover from a previous compile. you _always_ should do a 'make clean; make' to recompile everything after changing the makefile. the real source is fileopen.F and not fileopen.f. the latter one is just created from the former by running it through the preprocessor. i just checked, and there are several files, that have #ifdef __SGI clauses, so you should really check carefully. regards, axel. RD> Thanks for your help. RD> Regards, RD> RD> Reinaldo RD> RD> _______________________________________________ RD> CPMD-list mailing list RD> CPMD-list at cpmd.org RD> http://cpmd.org/mailman/listinfo/cpmd-list RD> RD> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From ara_1357_2416 at yahoo.com Mon May 9 16:12:27 2005 From: ara_1357_2416 at yahoo.com (Younes Ansari) Date: Mon, 9 May 2005 07:12:27 -0700 (PDT) Subject: [CPMD-list] still get NAN Message-ID: <20050509141227.1471.qmail@web50906.mail.yahoo.com> Dear Dr.Kohlmeyer and mailing list: You have told me to send you the output files ,to check if there would be a problem with the input file. So I have sent you the files that CPMD made.I add that I am using parallel computing with 2 (2.81 GHZ) intell proces... . 2-Cs.in" &CPMD MOLECULAR DYNAMICS CP RESTART WAVEFUNCTION COORDINATE LATEST TRAJECTORY XYZ TEMPERATURE 500 TEMPCONTROL IONS 500 5 ALEXANDER MIXING 0.9 TIMESTEP 1000 MAXSTEP 1000 &END &SYSTEM SYMMETRY 1 CELL 9.000 1.0 1.0 0 0 0 CUTOFF 70.0 ANGSTROM &END &ATOMS *Cs_q1_LDA KLEINMAN-BYLANDER LMAX 22 -3.779452 -3.779452 -1.889726 -3.779452 -3.779452 1.889726 -1.889726 -1.889726 0.000000 -3.779452 0.000000 -1.889726 -3.779452 3.779452 -1.889726 -3.779452 0.000000 1.889726 -3.779452 3.779452 1.889726 -1.889726 1.889726 0.000000 0.000000 -3.779452 -1.889726 3.779452 -3.779452 -1.889726 0.000000 -3.779452 1.889726 3.779452 -3.779452 1.889726 1.889726 -1.889726 0.000000 0.000000 0.000000 -1.889726 3.779452 0.000000 -1.889726 0.000000 3.779452 -1.889726 0.000000 0.000000 1.889726 3.779452 3.779452 -1.889726 0.000000 3.779452 1.889726 3.779452 3.779452 1.889726 3.779452 0.000000 1.889726 1.889726 1.889726 0.000000 &END &DFT FUNCTIONAL LDA &END --0-1840122182-1115439036=:22910 Content-Type: text/plain; name="2-Cs-cp.out" Content-Description: 3947020112-2-Cs-cp.out Content-Disposition: inline; filename="2-Cs-cp.out" PROGRAM CPMD STARTED AT: Wed May 4 11:42:34 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.1 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** Apr 30 2005 -- 11:24:59 *** THE INPUT FILE IS: 2-Cs.in THIS JOB RUNS ON: localhost THE CURRENT DIRECTORY IS: /home/ghatee/cpmd/work THE TEMPORARY DIRECTORY IS: /home/ghatee/cpmd/work THE PROCESS ID IS: 2696 CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS RESTART WITH LATEST RESTART FILE ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 1000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 1001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 1000.0000 TIME STEP FOR IONS: 1000.0000 TRAJECTORIES ARE SAVED ON FILE TRAJEC.xyz IS SAVED ON FILE ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS WITH RESCALING OF VELOCITIES TEMPERATURE(KELVIN): 5.000000E+02 TOLERANCE: 5.000000E+00 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| THE NEW SIZE OF THE PROGRAM IS 4976/ 15296 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Cs -7.142129 -7.142129 -3.571064 3 2 Cs -7.142129 -7.142129 3.571064 3 3 Cs -3.571064 -3.571064 0.000000 3 4 Cs -7.142129 0.000000 -3.571064 3 5 Cs -7.142129 7.142129 -3.571064 3 6 Cs -7.142129 0.000000 3.571064 3 7 Cs -7.142129 7.142129 3.571064 3 8 Cs -3.571064 3.571064 0.000000 3 9 Cs 0.000000 -7.142129 -3.571064 3 10 Cs 7.142129 -7.142129 -3.571064 3 11 Cs 0.000000 -7.142129 3.571064 3 12 Cs 7.142129 -7.142129 3.571064 3 13 Cs 3.571064 -3.571064 0.000000 3 14 Cs 0.000000 0.000000 -3.571064 3 15 Cs 7.142129 0.000000 -3.571064 3 16 Cs 0.000000 7.142129 -3.571064 3 17 Cs 0.000000 0.000000 3.571064 3 18 Cs 7.142129 7.142129 -3.571064 3 19 Cs 0.000000 7.142129 3.571064 3 20 Cs 7.142129 7.142129 3.571064 3 21 Cs 7.142129 0.000000 3.571064 3 22 Cs 3.571064 3.571064 0.000000 3 **************************************************************** NUMBER OF STATES: 11 NUMBER OF ELECTRONS: 22.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> > CESIUM LDA-PSEUDOPOTENTIAL (GOEDECKER TYPE) > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Cs 132.9050 1.2000 NO GOEDECKER S NONLOCAL * * P NONLOCAL * * D NONLOCAL * * F LOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 12125 97317 48 806 3230 5 1 1 12126 97263 48 803 3231 6 1 G=0 COMPONENT ON PROCESSOR : 1 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 8712/ 18152 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 12144/ 21576 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 17.00753 CELL DIMENSION: 17.0075 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 4919.53478 LATTICE VECTOR A1(BOHR): 17.0075 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 17.0075 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 17.0075 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0588 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0588 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0588 REAL SPACE MESH: 96 96 96 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 24251 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 194580 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 23216/ 33380 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 37640/ 47788 kBYTES *** GENERATE ATOMIC BASIS SET Cs SLATER ORBITALS 6S ALPHA= 0.5238 OCCUPATION= 1.00 INITIALIZATION TIME: 0.64 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 39384/ 55572 kBYTES *** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART.1 *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 42056/ 75680 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Cs -7.142129 -7.142129 -3.571064 2 Cs -7.142129 -7.142129 3.571064 3 Cs -3.571064 -3.571064 0.000000 4 Cs -7.142129 0.000000 -3.571064 5 Cs -7.142129 7.142129 -3.571064 6 Cs -7.142129 0.000000 3.571064 7 Cs -7.142129 7.142129 3.571064 8 Cs -3.571064 3.571064 0.000000 9 Cs 0.000000 -7.142129 -3.571064 10 Cs 7.142129 -7.142129 -3.571064 11 Cs 0.000000 -7.142129 3.571064 12 Cs 7.142129 -7.142129 3.571064 13 Cs 3.571064 -3.571064 0.000000 14 Cs 0.000000 0.000000 -3.571064 15 Cs 7.142129 0.000000 -3.571064 16 Cs 0.000000 7.142129 -3.571064 17 Cs 0.000000 0.000000 3.571064 18 Cs 7.142129 7.142129 -3.571064 19 Cs 0.000000 7.142129 3.571064 20 Cs 7.142129 7.142129 3.571064 21 Cs 7.142129 0.000000 3.571064 22 Cs 3.571064 3.571064 0.000000 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 63 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Cs -7.142129 -7.142129 -3.571064 2 Cs -7.142129 -7.142129 3.571064 3 Cs -3.571064 -3.571064 0.000000 4 Cs -7.142129 0.000000 -3.571064 5 Cs -7.142129 7.142129 -3.571064 6 Cs -7.142129 0.000000 3.571064 7 Cs -7.142129 7.142129 3.571064 8 Cs -3.571064 3.571064 0.000000 9 Cs 0.000000 -7.142129 -3.571064 10 Cs 7.142129 -7.142129 -3.571064 11 Cs 0.000000 -7.142129 3.571064 12 Cs 7.142129 -7.142129 3.571064 13 Cs 3.571064 -3.571064 0.000000 14 Cs 0.000000 0.000000 -3.571064 15 Cs 7.142129 0.000000 -3.571064 16 Cs 0.000000 7.142129 -3.571064 17 Cs 0.000000 0.000000 3.571064 18 Cs 7.142129 7.142129 -3.571064 19 Cs 0.000000 7.142129 3.571064 20 Cs 7.142129 7.142129 3.571064 21 Cs 7.142129 0.000000 3.571064 22 Cs 3.571064 3.571064 0.000000 **************************************************************** CPU TIME FOR INITIALIZATION: 2.34 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 Cs -7.0338 -6.8825 -3.5027 NaN NaN NaN 2 Cs -6.8532 -7.0469 3.5179 NaN NaN NaN 3 Cs -3.7396 -3.5937 0.0611 NaN NaN NaN 4 Cs -6.9288 -0.0912 -3.4984 NaN NaN NaN 5 Cs -6.9540 6.8821 -3.6030 NaN NaN NaN 6 Cs -6.9806 -0.1582 3.5437 NaN NaN NaN 7 Cs -6.9365 6.9185 3.4261 NaN NaN NaN 8 Cs -3.5598 3.4954 0.0566 NaN NaN NaN 9 Cs -0.0718 -6.9585 -3.5349 NaN NaN NaN 10 Cs 7.0576 -7.1589 -3.4767 NaN NaN NaN 11 Cs -0.0196 -6.8479 3.5332 NaN NaN NaN 12 Cs 7.0397 -6.9336 3.6180 NaN NaN NaN 13 Cs 3.6742 -3.6710 -0.1029 NaN NaN NaN 14 Cs 0.0994 0.0342 -3.5699 NaN NaN NaN 15 Cs 6.8825 0.0593 -3.5904 NaN NaN NaN 16 Cs -0.0547 7.1140 -3.5897 NaN NaN NaN 17 Cs 0.0689 -0.0478 3.5614 NaN NaN NaN 18 Cs 6.9562 7.0485 -3.4882 NaN NaN NaN 19 Cs -0.1435 7.0348 3.6060 NaN NaN NaN 20 Cs 6.9758 7.1307 3.5893 NaN NaN NaN 21 Cs 6.9043 -0.0477 3.4272 NaN NaN NaN 22 Cs 3.6171 3.7205 0.0161 NaN NaN NaN TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = NaN IN R-SPACE = NaN (K+E1+L+N+X) TOTAL ENERGY = NaN A.U. (K) KINETIC ENERGY = NaN A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = NaN A.U. (S) ESELF = 7.31394181 A.U. (R) ESR = 0.04527471 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = NaN A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = NaN A.U. (X) EXCHANGE-CORRELATION ENERGY = 0.00000000 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 NaN NaN NaN NaN NaN 0.496E-01 178.56 2 NaN NaN NaN NaN NaN NaN 219.32 3 NaN NaN NaN NaN NaN NaN 219.32 4 NaN NaN NaN NaN NaN NaN 219.32 5 NaN NaN NaN NaN NaN NaN 219.32 6 NaN NaN NaN NaN NaN NaN 219.57 7 NaN NaN NaN NaN NaN NaN 219.77 8 NaN NaN NaN NaN NaN NaN 219.64 9 NaN NaN NaN NaN NaN NaN 219.67 10 NaN NaN NaN NaN NaN NaN 219.74 11 NaN NaN NaN NaN NaN NaN 219.72 --0-1840122182-1115439036=:22910 Content-Type: text/plain; name="2-Cs-geo.out" Content-Description: 3746626159-2-Cs-geo.out Content-Disposition: inline; filename="2-Cs-geo.out" PROGRAM CPMD STARTED AT: Wed May 4 10:23:16 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.1 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** Apr 30 2005 -- 11:24:59 *** THE INPUT FILE IS: 2-Cs.in THIS JOB RUNS ON: localhost THE CURRENT DIRECTORY IS: /home/ghatee/cpmd/work THE TEMPORARY DIRECTORY IS: /home/ghatee/cpmd/work THE PROCESS ID IS: 2518 OPTIMIZATION OF IONIC POSITIONS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH LATEST RESTART FILE GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 1000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 1001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 1000.0000 TIME STEP FOR IONS: 1000.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04 GEOMETRY OPTIMIZATION BY GDIIS/BFGS SIZE OF GDIIS MATRIX: 5 EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION) SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| THE NEW SIZE OF THE PROGRAM IS 4968/ 15296 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Cs -7.142129 -7.142129 -3.571064 3 2 Cs -7.142129 -7.142129 3.571064 3 3 Cs -3.571064 -3.571064 0.000000 3 4 Cs -7.142129 0.000000 -3.571064 3 5 Cs -7.142129 7.142129 -3.571064 3 6 Cs -7.142129 0.000000 3.571064 3 7 Cs -7.142129 7.142129 3.571064 3 8 Cs -3.571064 3.571064 0.000000 3 9 Cs 0.000000 -7.142129 -3.571064 3 10 Cs 7.142129 -7.142129 -3.571064 3 11 Cs 0.000000 -7.142129 3.571064 3 12 Cs 7.142129 -7.142129 3.571064 3 13 Cs 3.571064 -3.571064 0.000000 3 14 Cs 0.000000 0.000000 -3.571064 3 15 Cs 7.142129 0.000000 -3.571064 3 16 Cs 0.000000 7.142129 -3.571064 3 17 Cs 0.000000 0.000000 3.571064 3 18 Cs 7.142129 7.142129 -3.571064 3 19 Cs 0.000000 7.142129 3.571064 3 20 Cs 7.142129 7.142129 3.571064 3 21 Cs 7.142129 0.000000 3.571064 3 22 Cs 3.571064 3.571064 0.000000 3 **************************************************************** NUMBER OF STATES: 11 NUMBER OF ELECTRONS: 22.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> > CESIUM LDA-PSEUDOPOTENTIAL (GOEDECKER TYPE) > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Cs 132.9050 1.2000 NO GOEDECKER S NONLOCAL * * P NONLOCAL * * D NONLOCAL * * F LOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 12125 97317 48 806 3230 5 1 1 12126 97263 48 803 3231 6 1 G=0 COMPONENT ON PROCESSOR : 1 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 8704/ 18152 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 12136/ 21576 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 17.00753 CELL DIMENSION: 17.0075 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 4919.53478 LATTICE VECTOR A1(BOHR): 17.0075 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 17.0075 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 17.0075 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0588 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0588 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0588 REAL SPACE MESH: 96 96 96 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 24251 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 194580 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 23208/ 33380 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 37632/ 47788 kBYTES *** GENERATE ATOMIC BASIS SET Cs SLATER ORBITALS 6S ALPHA= 0.5238 OCCUPATION= 1.00 INITIALIZATION TIME: 0.65 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 39392/ 66516 kBYTES *** RESTART INFORMATION READ ON FILE ./RESTART.1 *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 41972/ 86624 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Cs -7.142129 -7.142129 -3.571064 2 Cs -7.142129 -7.142129 3.571064 3 Cs -3.571064 -3.571064 0.000000 4 Cs -7.142129 0.000000 -3.571064 5 Cs -7.142129 7.142129 -3.571064 6 Cs -7.142129 0.000000 3.571064 7 Cs -7.142129 7.142129 3.571064 8 Cs -3.571064 3.571064 0.000000 9 Cs 0.000000 -7.142129 -3.571064 10 Cs 7.142129 -7.142129 -3.571064 11 Cs 0.000000 -7.142129 3.571064 12 Cs 7.142129 -7.142129 3.571064 13 Cs 3.571064 -3.571064 0.000000 14 Cs 0.000000 0.000000 -3.571064 15 Cs 7.142129 0.000000 -3.571064 16 Cs 0.000000 7.142129 -3.571064 17 Cs 0.000000 0.000000 3.571064 18 Cs 7.142129 7.142129 -3.571064 19 Cs 0.000000 7.142129 3.571064 20 Cs 7.142129 7.142129 3.571064 21 Cs 7.142129 0.000000 3.571064 22 Cs 3.571064 3.571064 0.000000 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 63 INITIALIZE EMPIRICAL HESSIAN <<<<< ASSUMED BONDS >>>>> 2 <--> 1 3 <--> 1 3 <--> 2 4 <--> 1 4 <--> 2 4 <--> 3 5 <--> 1 5 <--> 2 5 <--> 3 5 <--> 4 6 <--> 1 6 <--> 2 6 <--> 3 6 <--> 4 6 <--> 5 7 <--> 1 7 <--> 2 7 <--> 3 7 <--> 4 7 <--> 5 7 <--> 6 8 <--> 1 8 <--> 2 8 <--> 3 8 <--> 4 8 <--> 5 8 <--> 6 8 <--> 7 9 <--> 1 9 <--> 2 9 <--> 3 9 <--> 4 9 <--> 5 9 <--> 7 9 <--> 8 10 <--> 1 10 <--> 2 10 <--> 3 10 <--> 4 10 <--> 5 10 <--> 6 10 <--> 7 10 <--> 8 10 <--> 9 11 <--> 1 11 <--> 2 11 <--> 3 11 <--> 5 11 <--> 6 11 <--> 7 11 <--> 8 11 <--> 9 11 <--> 10 12 <--> 1 12 <--> 2 12 <--> 3 12 <--> 4 12 <--> 5 12 <--> 6 12 <--> 7 12 <--> 8 12 <--> 9 12 <--> 10 12 <--> 11 13 <--> 1 13 <--> 2 13 <--> 3 13 <--> 4 13 <--> 5 13 <--> 6 13 <--> 7 13 <--> 8 13 <--> 9 13 <--> 10 13 <--> 11 13 <--> 12 14 <--> 1 14 <--> 3 14 <--> 4 14 <--> 5 14 <--> 6 14 <--> 8 14 <--> 9 14 <--> 10 14 <--> 11 14 <--> 13 15 <--> 1 15 <--> 2 15 <--> 3 15 <--> 4 15 <--> 5 15 <--> 6 15 <--> 7 15 <--> 8 15 <--> 9 15 <--> 10 15 <--> 12 15 <--> 13 15 <--> 14 16 <--> 1 16 <--> 2 16 <--> 3 16 <--> 4 16 <--> 5 16 <--> 7 16 <--> 8 16 <--> 9 16 <--> 10 16 <--> 11 16 <--> 12 16 <--> 13 16 <--> 14 16 <--> 15 17 <--> 2 17 <--> 3 17 <--> 4 17 <--> 6 17 <--> 7 17 <--> 8 17 <--> 9 17 <--> 11 17 <--> 12 17 <--> 13 17 <--> 14 17 <--> 15 17 <--> 16 18 <--> 1 18 <--> 2 18 <--> 3 18 <--> 4 18 <--> 5 18 <--> 6 18 <--> 7 18 <--> 8 18 <--> 9 18 <--> 10 18 <--> 11 18 <--> 12 18 <--> 13 18 <--> 14 18 <--> 15 18 <--> 16 19 <--> 1 19 <--> 2 19 <--> 3 19 <--> 5 19 <--> 6 19 <--> 7 19 <--> 8 19 <--> 9 19 <--> 10 19 <--> 11 19 <--> 12 19 <--> 13 19 <--> 14 19 <--> 16 19 <--> 17 19 <--> 18 20 <--> 1 20 <--> 2 20 <--> 3 20 <--> 4 20 <--> 5 20 <--> 6 20 <--> 7 20 <--> 8 20 <--> 9 20 <--> 10 20 <--> 11 20 <--> 12 20 <--> 13 20 <--> 15 20 <--> 16 20 <--> 17 20 <--> 18 20 <--> 19 21 <--> 1 21 <--> 2 21 <--> 3 21 <--> 4 21 <--> 5 21 <--> 6 21 <--> 7 21 <--> 8 21 <--> 10 21 <--> 11 21 <--> 12 21 <--> 13 21 <--> 14 21 <--> 15 21 <--> 17 21 <--> 18 21 <--> 19 21 <--> 20 22 <--> 1 22 <--> 2 22 <--> 3 22 <--> 4 22 <--> 5 22 <--> 6 22 <--> 7 22 <--> 8 22 <--> 9 22 <--> 10 22 <--> 11 22 <--> 12 22 <--> 13 22 <--> 14 22 <--> 15 22 <--> 16 22 <--> 17 22 <--> 18 22 <--> 19 22 <--> 20 22 <--> 21 TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Cs -7.142129 -7.142129 -3.571064 2 Cs -7.142129 -7.142129 3.571064 3 Cs -3.571064 -3.571064 0.000000 4 Cs -7.142129 0.000000 -3.571064 5 Cs -7.142129 7.142129 -3.571064 6 Cs -7.142129 0.000000 3.571064 7 Cs -7.142129 7.142129 3.571064 8 Cs -3.571064 3.571064 0.000000 9 Cs 0.000000 -7.142129 -3.571064 10 Cs 7.142129 -7.142129 -3.571064 11 Cs 0.000000 -7.142129 3.571064 12 Cs 7.142129 -7.142129 3.571064 13 Cs 3.571064 -3.571064 0.000000 14 Cs 0.000000 0.000000 -3.571064 15 Cs 7.142129 0.000000 -3.571064 16 Cs 0.000000 7.142129 -3.571064 17 Cs 0.000000 0.000000 3.571064 18 Cs 7.142129 7.142129 -3.571064 19 Cs 0.000000 7.142129 3.571064 20 Cs 7.142129 7.142129 3.571064 21 Cs 7.142129 0.000000 3.571064 22 Cs 3.571064 3.571064 0.000000 **************************************************************** CPU TIME FOR INITIALIZATION 0.71 SECONDS ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ NFI GEMAX CNORM ETOT DETOT TCPU EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS 1 1.082E-04 2.707E-06 -4.397336 -4.397E+00 1.72 2 1.135E-04 2.753E-06 -4.397338 -2.251E-06 1.75 3 1.167E-04 2.749E-06 -4.397338 -5.031E-07 1.77 4 1.060E-04 2.648E-06 -4.397334 4.906E-06 1.77 5 1.005E-04 2.563E-06 -4.397332 2.028E-06 1.80 6 1.040E-04 2.498E-06 -4.397332 -9.119E-07 1.81 7 1.039E-04 2.493E-06 -4.397335 -2.641E-06 1.82 8 1.051E-04 2.469E-06 -4.397336 -1.160E-06 1.84 9 1.051E-04 2.469E-06 -4.397336 1.809E-08 1.86 10 1.051E-04 2.469E-06 -4.397336 -7.363E-09 1.89 11 1.051E-04 2.469E-06 -4.397336 3.379E-10 1.88 12 1.062E-04 2.460E-06 -4.397337 -6.845E-07 1.87 13 1.060E-04 2.458E-06 -4.397336 5.018E-07 1.89 ODIIS| Insufficient progress; reset! 14 1.051E-04 2.472E-06 -4.397336 8.744E-07 1.75 15 1.080E-04 2.459E-06 -4.397337 -1.860E-06 1.75 16 1.086E-04 2.451E-06 -4.397338 -6.045E-07 1.78 17 1.060E-04 2.439E-06 -4.397336 2.347E-06 1.78 18 1.007E-04 2.447E-06 -4.397331 4.957E-06 1.78 19 9.967E-05 2.411E-06 -4.397329 1.906E-06 1.80 20 1.028E-04 2.382E-06 -4.397330 -1.046E-06 1.83 21 1.071E-04 2.430E-06 -4.397332 -2.613E-06 1.84 22 1.068E-04 2.437E-06 -4.397332 4.667E-08 1.85 23 1.078E-04 2.427E-06 -4.397333 -2.249E-07 1.87 24 1.081E-04 2.436E-06 -4.397332 2.769E-07 1.86 ODIIS| Insufficient progress; reset! 25 1.166E-04 3.352E-06 -4.397337 -4.917E-06 1.72 26 1.198E-04 2.574E-06 -4.397339 -2.154E-06 1.74 27 1.228E-04 2.586E-06 -4.397341 -1.096E-06 1.76 28 1.227E-04 2.585E-06 -4.397340 4.601E-08 1.78 29 1.256E-04 2.644E-06 -4.397341 -7.891E-07 1.80 30 1.256E-04 2.644E-06 -4.397341 -5.409E-10 1.81 31 1.256E-04 2.644E-06 -4.397341 -5.320E-09 1.81 32 1.255E-04 2.645E-06 -4.397341 2.576E-08 1.82 33 1.258E-04 2.672E-06 -4.397341 -6.243E-08 1.85 34 1.257E-04 2.663E-06 -4.397341 3.138E-09 1.86 35 1.257E-04 2.663E-06 -4.397341 1.228E-11 1.86 ODIIS| Insufficient progress; reset! 36 1.307E-04 2.763E-06 -4.397343 -1.905E-06 1.73 37 1.350E-04 2.872E-06 -4.397346 -2.374E-06 1.74 38 1.354E-04 2.874E-06 -4.397346 -1.333E-07 1.76 39 1.281E-04 2.881E-06 -4.397343 2.791E-06 1.77 40 1.173E-04 2.999E-06 -4.397339 4.044E-06 1.79 41 1.160E-04 2.703E-06 -4.397339 -1.230E-07 1.80 42 1.173E-04 2.483E-06 -4.397340 -1.234E-06 1.81 43 1.187E-04 2.460E-06 -4.397341 -7.304E-07 1.83 44 1.177E-04 2.455E-06 -4.397339 1.788E-06 1.85 45 1.063E-04 5.372E-06 -4.397303 3.651E-05 1.85 46 1.041E-04 5.135E-06 -4.397302 8.634E-07 1.86 47 9.384E-05 2.394E-06 -4.397323 -2.074E-05 1.86 48 9.015E-05 2.482E-06 -4.397319 3.710E-06 1.85 49 9.042E-05 2.234E-06 -4.397321 -1.993E-06 1.86 50 9.693E-05 2.716E-06 -4.397323 -1.697E-06 1.86 51 9.956E-05 2.332E-06 -4.397323 -5.193E-07 1.86 52 1.039E-04 2.274E-06 -4.397324 -7.338E-07 1.86 ODIIS| Insufficient progress; reset! 53 1.014E-04 2.225E-06 -4.397322 1.921E-06 1.72 54 1.086E-04 2.252E-06 -4.397323 -1.486E-06 1.74 55 1.099E-04 2.228E-06 -4.397324 -3.732E-07 1.75 56 9.080E-05 2.173E-06 -4.397320 3.824E-06 1.77 57 8.451E-05 2.128E-06 -4.397319 7.605E-07 1.80 58 9.203E-05 2.104E-06 -4.397321 -2.285E-06 1.80 59 9.407E-05 2.887E-06 -4.397310 1.095E-05 1.82 60 1.006E-04 2.875E-06 -4.397314 -3.789E-06 1.84 61 1.160E-04 2.152E-06 -4.397330 -1.571E-05 1.85 62 1.183E-04 2.107E-06 -4.397331 -6.177E-07 1.86 63 1.037E-04 3.232E-06 -4.397332 -9.504E-07 1.85 ODIIS| Insufficient progress; reset! 64 7.498E-04 7.059E-05 -4.397103 2.287E-04 1.73 65 8.087E-04 1.370E-05 -4.397276 -1.731E-04 1.75 66 9.014E-04 1.450E-05 -4.397328 -5.247E-05 1.76 67 9.060E-04 1.451E-05 -4.397331 -2.828E-06 1.76 68 6.773E-04 1.464E-05 -4.397230 1.010E-04 1.78 69 4.703E-04 2.722E-05 -4.397055 1.752E-04 1.81 70 4.889E-04 2.949E-05 -4.397044 1.062E-05 1.81 71 4.304E-04 2.167E-05 -4.397197 -1.525E-04 1.83 72 3.407E-04 8.405E-06 -4.397173 2.370E-05 1.84 73 3.487E-04 8.124E-06 -4.397183 -9.921E-06 1.85 74 3.210E-04 8.074E-06 -4.397175 7.813E-06 1.85 75 3.311E-04 8.457E-06 -4.397160 1.550E-05 1.87 76 3.666E-04 1.104E-05 -4.397154 6.027E-06 1.87 77 3.923E-04 8.611E-06 -4.397160 -5.710E-06 1.86 78 5.411E-04 6.557E-06 -4.397196 -3.651E-05 1.87 79 6.186E-04 6.272E-06 -4.397208 -1.188E-05 1.86 80 6.223E-04 6.247E-06 -4.397208 -5.735E-07 1.87 81 6.832E-04 6.755E-06 -4.397214 -5.163E-06 1.85 82 6.648E-04 6.380E-06 -4.397212 1.441E-06 1.86 83 6.418E-04 6.321E-06 -4.397210 2.058E-06 1.86 84 4.369E-04 1.353E-05 -4.397197 1.282E-05 1.86 ODIIS| Insufficient progress; reset! 85 3.070E-04 1.795E-05 -4.397188 8.897E-06 1.73 86 2.828E-04 8.026E-06 -4.397212 -2.358E-05 1.74 87 3.298E-04 7.679E-06 -4.397221 -9.103E-06 1.76 88 3.559E-04 7.728E-06 -4.397230 -8.857E-06 1.78 89 3.349E-04 6.731E-06 -4.397196 3.444E-05 1.80 90 2.529E-04 6.020E-06 -4.397179 1.674E-05 1.80 91 2.798E-04 5.641E-06 -4.397185 -6.673E-06 1.82 92 3.098E-04 5.557E-06 -4.397207 -2.115E-05 1.82 93 3.706E-04 5.380E-06 -4.397217 -1.089E-05 1.84 94 4.072E-04 5.339E-06 -4.397224 -6.283E-06 1.87 95 3.991E-04 5.330E-06 -4.397223 1.052E-06 1.87 96 4.088E-04 5.365E-06 -4.397223 -1.479E-07 1.86 97 4.161E-04 5.412E-06 -4.397225 -2.130E-06 1.85 98 3.592E-04 7.547E-06 -4.397233 -7.833E-06 1.86 ODIIS| Insufficient progress; reset! 99 3.350E-04 8.136E-06 -4.397242 -9.297E-06 1.73 100 3.832E-04 4.794E-06 -4.397250 -8.344E-06 1.75 101 4.146E-04 4.779E-06 -4.397255 -4.280E-06 1.75 102 4.469E-04 4.743E-06 -4.397259 -4.112E-06 1.78 103 3.843E-04 4.688E-06 -4.397252 6.742E-06 1.77 104 2.728E-04 4.666E-06 -4.397243 9.121E-06 1.79 105 2.476E-04 4.508E-06 -4.397244 -1.243E-06 1.82 106 2.662E-04 4.448E-06 -4.397256 -1.185E-05 1.83 107 2.999E-04 4.450E-06 -4.397276 -1.984E-05 1.85 108 3.092E-04 4.245E-06 -4.397282 -6.316E-06 1.85 109 3.130E-04 4.234E-06 -4.397284 -1.368E-06 1.84 110 3.006E-04 4.296E-06 -4.397283 1.074E-06 1.87 111 1.445E-03 1.952E-04 -4.396188 1.095E-03 1.87 ODIIS| Insufficient progress; reset! 112 2.869E-03 3.515E-04 -4.392723 3.465E-03 1.72 113 3.202E-03 6.001E-05 -4.397194 -4.471E-03 1.76 114 3.292E-03 6.052E-05 -4.397871 -6.780E-04 1.76 115 3.339E-03 5.590E-05 -4.398450 -5.785E-04 1.77 116 3.286E-03 5.385E-05 -4.398057 3.931E-04 1.79 117 3.049E-03 4.340E-05 -4.396417 1.640E-03 1.80 118 3.231E-03 3.550E-05 -4.395842 5.746E-04 1.81 119 3.547E-03 2.850E-05 -4.395909 -6.676E-05 1.83 120 4.060E-03 2.707E-05 -4.396177 -2.684E-04 1.85 121 4.341E-03 2.733E-05 -4.396282 -1.052E-04 1.87 122 3.834E-03 2.657E-05 -4.396091 1.914E-04 1.85 123 2.429E-03 2.816E-05 -4.395730 3.606E-04 1.86 124 2.154E-03 2.257E-05 -4.395750 -1.927E-05 1.86 125 2.195E-03 2.105E-05 -4.395991 -2.417E-04 1.87 126 2.249E-03 1.872E-05 -4.396090 -9.834E-05 1.88 127 2.385E-03 1.756E-05 -4.396176 -8.653E-05 1.85 128 2.576E-03 1.714E-05 -4.396282 -1.060E-04 1.87 129 2.593E-03 1.711E-05 -4.396287 -4.879E-06 1.85 130 2.589E-03 1.711E-05 -4.396287 3.345E-07 1.87 131 2.574E-03 1.715E-05 -4.396285 1.627E-06 1.86 132 2.584E-03 1.713E-05 -4.396281 4.120E-06 1.86 133 2.707E-03 1.726E-05 -4.396308 -2.673E-05 1.86 134 2.717E-03 1.760E-05 -4.396310 -2.250E-06 1.85 135 2.338E-03 1.958E-05 -4.396243 6.648E-05 1.86 ODIIS| Insufficient progress; reset! 136 4.292E-03 3.869E-05 -4.396592 -3.487E-04 1.73 137 4.945E-03 2.175E-05 -4.396770 -1.778E-04 1.74 138 5.175E-03 2.180E-05 -4.396851 -8.147E-05 1.76 139 5.032E-03 2.155E-05 -4.396814 3.693E-05 1.78 140 1.422E-03 4.359E-05 -4.395986 8.288E-04 1.79 141 4.044E-03 6.671E-05 -4.396063 -7.715E-05 1.80 142 7.299E-03 6.720E-05 -4.397309 -1.246E-03 1.82 143 2.616E-03 1.783E-05 -4.396499 8.101E-04 1.83 144 2.638E-03 1.741E-05 -4.396516 -1.673E-05 1.85 145 2.384E-03 1.944E-05 -4.396390 1.251E-04 1.85 146 9.170E-04 5.628E-05 -4.395585 8.055E-04 1.87 147 9.017E-04 5.782E-05 -4.395585 3.255E-07 1.86 148 1.412E-03 1.886E-05 -4.396209 -6.248E-04 1.86 149 7.890E-04 2.057E-05 -4.396048 1.610E-04 1.85 150 6.795E-04 1.958E-05 -4.396161 -1.126E-04 1.86 151 9.232E-04 1.578E-05 -4.396351 -1.901E-04 1.86 152 6.142E-04 1.722E-05 -4.396600 -2.488E-04 1.87 153 7.446E-04 1.559E-05 -4.396607 -7.546E-06 1.86 154 1.502E-02 9.554E-04 -4.363717 3.289E-02 1.87 ODIIS| Insufficient progress; reset! 155 7.579E-04 1.387E-05 -4.396619 -3.290E-02 1.73 156 8.273E-04 1.442E-05 -4.396679 -6.012E-05 1.75 157 7.065E-04 1.385E-05 -4.396588 9.092E-05 1.75 158 5.536E-04 1.276E-05 -4.396474 1.142E-04 1.78 159 5.840E-04 1.229E-05 -4.396511 -3.709E-05 1.79 160 1.309E-03 3.562E-05 -4.397190 -6.796E-04 1.80 161 1.752E-03 4.095E-05 -4.397374 -1.836E-04 1.82 162 9.514E-04 2.251E-05 -4.396689 6.848E-04 1.83 163 1.124E-03 1.291E-05 -4.396934 -2.452E-04 1.85 164 1.013E-03 1.321E-05 -4.396919 1.531E-05 1.86 165 7.590E-04 1.734E-05 -4.396999 -7.939E-05 1.85 166 7.198E-04 1.482E-05 -4.397043 -4.433E-05 1.86 ODIIS| Insufficient progress; reset! 167 7.851E-04 8.602E-06 -4.397147 -1.045E-04 1.72 168 1.024E-03 7.996E-06 -4.397167 -1.944E-05 1.75 169 9.874E-04 7.660E-06 -4.397176 -8.734E-06 1.77 170 9.690E-04 7.652E-06 -4.397172 3.702E-06 1.76 171 1.120E-03 8.086E-06 -4.397195 -2.338E-05 1.79 172 1.102E-03 7.994E-06 -4.397193 2.523E-06 1.80 173 1.066E-03 8.027E-06 -4.397189 4.026E-06 1.82 174 1.191E-03 9.474E-06 -4.397202 -1.303E-05 1.83 175 1.151E-03 9.318E-06 -4.397198 3.411E-06 1.85 176 8.810E-04 8.530E-06 -4.397176 2.266E-05 1.85 177 7.371E-04 8.756E-06 -4.397172 3.467E-06 1.87 178 7.838E-04 8.377E-06 -4.397185 -1.233E-05 1.87 179 7.372E-04 8.607E-06 -4.397176 8.721E-06 1.85 180 3.844E-04 1.126E-05 -4.397112 6.367E-05 1.86 181 2.982E-04 1.773E-05 -4.397018 9.430E-05 1.87 182 5.839E-04 7.380E-06 -4.397149 -1.308E-04 1.86 183 2.876E-04 7.461E-06 -4.397121 2.799E-05 1.86 184 2.833E-04 6.783E-06 -4.397131 -1.080E-05 1.86 185 2.858E-04 6.517E-06 -4.397155 -2.359E-05 1.86 186 2.776E-04 7.539E-06 -4.397197 -4.213E-05 1.86 187 2.639E-04 6.954E-06 -4.397193 4.388E-06 1.86 188 2.930E-04 7.972E-06 -4.397195 -2.008E-06 1.87 189 2.778E-04 6.392E-06 -4.397160 3.456E-05 1.86 190 2.803E-04 6.364E-06 -4.397163 -2.357E-06 1.86 191 2.998E-04 6.307E-06 -4.397168 -5.417E-06 1.87 192 2.997E-04 6.316E-06 -4.397168 4.502E-07 1.86 193 3.035E-04 6.322E-06 -4.397169 -1.092E-06 1.86 ODIIS| Insufficient progress; reset! 194 3.017E-04 6.328E-06 -4.397168 5.355E-07 1.73 195 3.849E-04 6.395E-06 -4.397181 -1.277E-05 1.74 196 3.750E-04 6.383E-06 -4.397177 3.799E-06 1.76 197 2.586E-04 6.221E-06 -4.397155 2.170E-05 1.77 198 2.684E-04 6.094E-06 -4.397151 4.443E-06 1.79 199 2.555E-04 5.968E-06 -4.397159 -8.070E-06 1.81 200 2.554E-04 6.022E-06 -4.397210 -5.067E-05 1.82 201 2.502E-04 5.855E-06 -4.397239 -2.899E-05 1.83 202 2.582E-04 5.711E-06 -4.397250 -1.115E-05 1.85 203 2.499E-04 5.754E-06 -4.397247 2.727E-06 1.85 204 2.412E-04 1.141E-05 -4.397258 -1.082E-05 1.86 205 2.587E-04 1.650E-05 -4.397288 -3.011E-05 1.86 206 2.475E-04 1.282E-05 -4.397286 1.545E-06 1.86 207 2.256E-04 5.903E-06 -4.397289 -2.886E-06 1.85 208 2.047E-04 4.897E-06 -4.397297 -7.274E-06 1.87 209 1.963E-04 4.943E-06 -4.397295 1.683E-06 1.87 210 1.979E-04 5.125E-06 -4.397287 8.331E-06 1.85 211 2.336E-04 4.974E-06 -4.397282 5.130E-06 1.86 212 1.842E-04 4.623E-06 -4.397276 5.417E-06 1.86 213 1.709E-04 4.264E-06 -4.397271 5.366E-06 1.87 214 1.611E-04 4.058E-06 -4.397273 -2.631E-06 1.86 215 1.649E-04 4.030E-06 -4.397277 -3.744E-06 1.86 216 1.728E-04 4.034E-06 -4.397282 -4.583E-06 1.87 217 1.769E-04 4.032E-06 -4.397282 -2.752E-07 1.86 218 1.751E-04 4.016E-06 -4.397281 1.149E-06 1.86 219 1.543E-04 4.286E-06 -4.397276 4.785E-06 1.86 220 1.613E-04 4.124E-06 -4.397275 1.209E-06 1.87 221 1.613E-04 4.099E-06 -4.397274 4.793E-07 1.87 222 1.679E-04 4.102E-06 -4.397277 -2.180E-06 1.86 ODIIS| Insufficient progress; reset! 223 1.749E-04 4.363E-06 -4.397280 -3.644E-06 1.73 224 1.681E-04 4.006E-06 -4.397285 -5.041E-06 1.75 225 1.745E-04 4.010E-06 -4.397286 -7.723E-07 1.76 226 1.503E-04 4.662E-06 -4.397268 1.756E-05 1.77 227 1.495E-04 6.351E-06 -4.397250 1.853E-05 1.80 228 7.763E-03 2.410E-04 -4.396801 4.488E-04 1.79 229 1.407E-04 3.770E-06 -4.397272 -4.713E-04 1.83 230 1.394E-04 3.840E-06 -4.397274 -1.574E-06 1.83 231 1.401E-04 3.783E-06 -4.397285 -1.145E-05 1.85 232 1.364E-04 3.717E-06 -4.397295 -9.438E-06 1.87 233 1.380E-04 3.850E-06 -4.397293 1.451E-06 1.87 234 1.223E-04 5.086E-06 -4.397295 -1.885E-06 1.87 235 1.310E-04 4.264E-06 -4.397306 -1.031E-05 1.85 236 1.457E-04 3.436E-06 -4.397315 -9.824E-06 1.86 237 1.452E-04 3.303E-06 -4.397319 -3.890E-06 1.86 238 1.371E-04 3.417E-06 -4.397317 2.276E-06 1.85 239 1.463E-04 3.320E-06 -4.397317 -2.784E-07 1.86 240 1.240E-04 3.176E-06 -4.397319 -1.627E-06 1.86 241 1.256E-04 2.870E-06 -4.397324 -4.543E-06 1.86 242 1.283E-04 2.862E-06 -4.397328 -4.086E-06 1.85 243 1.375E-04 2.838E-06 -4.397329 -1.496E-06 1.86 244 1.358E-04 2.830E-06 -4.397329 3.906E-07 1.86 245 1.525E-04 3.523E-06 -4.397336 -6.831E-06 1.87 ODIIS| Insufficient progress; reset! 246 1.530E-04 3.709E-06 -4.397334 1.496E-06 1.73 247 1.672E-04 3.382E-06 -4.397337 -3.233E-06 1.75 248 1.800E-04 3.284E-06 -4.397339 -1.455E-06 1.76 249 1.528E-04 3.131E-06 -4.397335 3.683E-06 1.77 250 1.395E-04 2.869E-06 -4.397327 8.231E-06 1.78 251 1.239E-04 2.727E-06 -4.397325 2.258E-06 1.81 252 1.282E-04 2.712E-06 -4.397326 -9.434E-07 1.82 253 1.253E-04 2.709E-06 -4.397325 8.520E-07 1.83 254 1.174E-04 2.711E-06 -4.397321 3.560E-06 1.85 255 9.710E-05 2.708E-06 -4.397315 5.763E-06 1.85 256 9.872E-05 2.580E-06 -4.397314 1.297E-06 1.87 257 9.115E-05 2.583E-06 -4.397315 -5.927E-07 1.86 258 9.477E-05 2.520E-06 -4.397316 -1.396E-06 1.87 259 9.610E-05 2.487E-06 -4.397318 -1.754E-06 1.86 260 9.639E-05 2.487E-06 -4.397318 -5.824E-09 1.86 261 9.564E-05 2.512E-06 -4.397318 3.040E-08 1.86 262 8.745E-05 3.360E-06 -4.397320 -1.765E-06 1.86 263 8.709E-05 3.367E-06 -4.397319 5.571E-08 1.85 264 8.791E-05 2.873E-06 -4.397319 4.068E-07 1.85 ODIIS| Insufficient progress; reset! 265 8.797E-05 2.899E-06 -4.397320 -9.944E-07 1.73 266 8.807E-05 2.498E-06 -4.397322 -1.945E-06 1.74 267 8.823E-05 2.502E-06 -4.397323 -6.336E-07 1.76 268 8.731E-05 2.451E-06 -4.397321 1.702E-06 1.78 269 8.434E-05 2.414E-06 -4.397317 3.623E-06 1.78 270 8.423E-05 2.345E-06 -4.397317 -1.465E-07 1.80 271 8.345E-05 2.304E-06 -4.397319 -1.462E-06 1.81 272 8.229E-05 2.321E-06 -4.397322 -3.562E-06 1.83 273 8.241E-05 2.305E-06 -4.397323 -8.019E-07 1.85 274 8.194E-05 2.329E-06 -4.397323 7.087E-07 1.86 275 8.099E-05 2.395E-06 -4.397321 1.374E-06 1.85 ODIIS| Insufficient progress; reset! 276 8.033E-05 2.346E-06 -4.397321 6.441E-07 1.73 277 7.910E-05 2.252E-06 -4.397322 -1.607E-06 1.74 278 7.902E-05 2.247E-06 -4.397323 -8.039E-07 1.76 279 7.885E-05 2.248E-06 -4.397324 -9.611E-07 1.78 280 7.920E-05 2.253E-06 -4.397323 1.270E-06 1.79 281 8.205E-05 2.451E-06 -4.397317 5.688E-06 1.80 282 8.191E-05 2.415E-06 -4.397316 1.069E-06 1.81 283 7.843E-05 2.221E-06 -4.397320 -3.661E-06 1.84 284 1.863E-04 1.735E-05 -4.397221 9.896E-05 1.84 285 1.881E-04 1.796E-05 -4.397219 1.851E-06 1.85 286 9.412E-05 2.860E-06 -4.397332 -1.131E-04 1.87 ODIIS| Insufficient progress; reset! 287 7.744E-05 3.606E-06 -4.397335 -2.591E-06 1.73 288 9.519E-05 2.236E-06 -4.397336 -1.690E-06 1.74 289 9.946E-05 2.251E-06 -4.397337 -7.991E-07 1.76 290 9.956E-05 2.251E-06 -4.397337 -5.974E-09 1.77 291 9.900E-05 2.250E-06 -4.397337 2.124E-08 1.78 292 9.912E-05 2.251E-06 -4.397337 -2.238E-08 1.81 293 9.723E-05 2.249E-06 -4.397337 9.071E-08 1.81 294 9.073E-05 2.275E-06 -4.397337 2.864E-07 1.84 295 8.508E-05 2.238E-06 -4.397336 1.684E-07 1.85 296 8.612E-05 2.175E-06 -4.397336 1.657E-07 1.86 297 9.053E-05 2.092E-06 -4.397336 -1.622E-07 1.87 ODIIS| Insufficient progress; reset! 298 8.895E-05 2.067E-06 -4.397337 -7.553E-07 1.73 299 8.947E-05 2.076E-06 -4.397339 -1.331E-06 1.75 300 8.945E-05 2.076E-06 -4.397339 1.060E-08 1.75 301 8.861E-05 2.072E-06 -4.397338 2.116E-07 1.76 302 8.399E-05 2.106E-06 -4.397337 1.536E-06 1.79 303 7.782E-05 2.267E-06 -4.397333 3.324E-06 1.81 304 7.840E-05 2.280E-06 -4.397331 2.139E-06 1.83 305 8.706E-05 2.167E-06 -4.397331 3.344E-07 1.83 306 8.725E-05 2.163E-06 -4.397331 -3.822E-08 1.85 307 8.711E-05 2.166E-06 -4.397331 4.344E-08 1.87 308 8.718E-05 2.165E-06 -4.397331 -1.748E-08 1.86 ODIIS| Insufficient progress; reset! 309 9.010E-05 2.090E-06 -4.397332 -9.901E-07 1.74 310 9.544E-05 2.064E-06 -4.397333 -1.237E-06 1.73 311 9.986E-05 1.992E-06 -4.397334 -5.728E-07 1.75 312 1.040E-04 2.003E-06 -4.397334 -6.136E-07 1.78 313 8.566E-05 1.948E-06 -4.397332 2.574E-06 1.78 314 8.166E-05 1.900E-06 -4.397330 2.111E-06 1.81 315 8.196E-05 1.834E-06 -4.397330 -6.975E-07 1.81 316 8.326E-05 1.862E-06 -4.397332 -1.982E-06 1.84 317 8.316E-05 1.925E-06 -4.397332 4.370E-08 1.85 318 9.229E-05 4.062E-06 -4.397333 -3.004E-07 1.86 319 9.213E-05 3.772E-06 -4.397333 -4.266E-07 1.87 ODIIS| Insufficient progress; reset! 320 8.085E-05 3.105E-06 -4.397329 3.693E-06 1.72 321 8.331E-05 1.913E-06 -4.397331 -1.277E-06 1.74 322 8.276E-05 1.864E-06 -4.397331 -6.172E-07 1.76 323 8.375E-05 1.858E-06 -4.397332 -7.795E-07 1.78 324 8.223E-05 1.842E-06 -4.397331 8.837E-07 1.80 325 7.984E-05 1.828E-06 -4.397329 1.824E-06 1.80 326 7.628E-05 1.794E-06 -4.397329 6.952E-07 1.82 327 7.464E-05 1.777E-06 -4.397329 -4.585E-07 1.84 328 7.484E-05 1.778E-06 -4.397330 -6.547E-07 1.84 329 7.479E-05 1.778E-06 -4.397329 3.427E-07 1.88 330 9.819E-05 6.769E-06 -4.397347 -1.800E-05 1.86 ODIIS| Insufficient progress; reset! 331 1.035E-04 7.085E-06 -4.397351 -3.197E-06 1.72 332 1.065E-04 2.672E-06 -4.397353 -2.819E-06 1.74 333 1.094E-04 2.565E-06 -4.397355 -1.162E-06 1.75 334 1.170E-04 2.586E-06 -4.397356 -9.158E-07 1.77 335 1.024E-04 2.505E-06 -4.397353 2.226E-06 1.79 336 1.018E-04 2.276E-06 -4.397348 5.271E-06 1.81 337 1.026E-04 2.180E-06 -4.397348 4.033E-07 1.81 338 1.023E-04 2.184E-06 -4.397347 1.333E-07 1.83 339 1.180E-04 4.662E-06 -4.397355 -7.765E-06 1.83 340 1.115E-04 3.136E-06 -4.397352 2.795E-06 1.87 341 9.843E-05 2.944E-06 -4.397346 6.257E-06 1.86 342 8.212E-05 2.655E-06 -4.397331 1.530E-05 1.86 343 7.955E-05 1.800E-06 -4.397328 3.394E-06 1.86 344 8.767E-05 1.381E-06 -4.397327 7.620E-07 1.86 345 9.032E-05 1.358E-06 -4.397327 -4.798E-08 1.86 346 9.274E-05 1.355E-06 -4.397327 -1.813E-07 1.86 347 8.701E-05 1.365E-06 -4.397326 5.363E-07 1.87 348 6.791E-05 1.616E-06 -4.397325 1.293E-06 1.86 349 6.640E-05 1.543E-06 -4.397325 -8.757E-08 1.87 350 6.913E-05 1.451E-06 -4.397326 -3.628E-07 1.86 351 7.179E-04 6.594E-05 -4.397175 1.508E-04 1.85 ODIIS| Insufficient progress; reset! 352 6.149E-05 2.883E-06 -4.397321 -1.461E-04 1.73 353 5.352E-05 1.382E-06 -4.397322 -7.192E-07 1.74 354 5.261E-05 1.325E-06 -4.397322 -3.627E-07 1.75 355 5.122E-05 1.291E-06 -4.397323 -5.683E-07 1.77 356 5.188E-05 1.273E-06 -4.397323 -8.557E-07 1.78 357 5.417E-05 1.266E-06 -4.397325 -1.117E-06 1.80 358 5.422E-05 1.266E-06 -4.397325 -8.389E-09 1.81 359 5.286E-05 2.028E-06 -4.397324 1.178E-07 1.84 360 5.478E-05 1.437E-06 -4.397325 -1.504E-07 1.84 361 5.478E-05 1.560E-06 -4.397325 4.869E-09 1.85 362 5.543E-05 1.917E-06 -4.397324 7.759E-08 1.86 ODIIS| Insufficient progress; reset! 363 5.547E-05 1.700E-06 -4.397325 -4.747E-08 1.73 364 5.974E-05 1.297E-06 -4.397325 -5.345E-07 1.73 365 6.005E-05 1.301E-06 -4.397325 -1.261E-07 1.77 366 5.356E-05 1.314E-06 -4.397324 9.303E-07 1.77 367 6.433E-05 1.676E-06 -4.397322 2.284E-06 1.78 368 6.489E-05 1.901E-06 -4.397322 4.203E-07 1.80 369 5.952E-05 1.234E-06 -4.397324 -2.420E-06 1.81 370 6.141E-05 1.230E-06 -4.397324 -1.250E-07 1.83 371 6.491E-05 1.225E-06 -4.397325 -5.520E-07 1.84 372 6.596E-05 1.225E-06 -4.397325 -2.055E-07 1.86 373 6.766E-05 1.648E-06 -4.397325 2.360E-07 1.87 ODIIS| Insufficient progress; reset! 374 6.528E-05 1.270E-06 -4.397325 -2.107E-07 1.73 375 6.839E-05 1.235E-06 -4.397325 -4.784E-07 1.74 376 6.928E-05 1.236E-06 -4.397325 -1.464E-07 1.76 377 6.692E-05 1.235E-06 -4.397325 4.177E-07 1.78 378 5.295E-05 1.465E-06 -4.397323 2.315E-06 1.79 379 5.316E-05 1.437E-06 -4.397323 -4.718E-08 1.80 380 5.424E-05 1.907E-06 -4.397321 1.380E-06 1.82 381 6.135E-05 1.245E-06 -4.397324 -2.877E-06 1.82 382 6.118E-05 1.231E-06 -4.397324 4.607E-08 1.85 383 6.384E-05 1.210E-06 -4.397325 -5.069E-07 1.87 384 6.435E-05 1.209E-06 -4.397325 -8.367E-08 1.86 ODIIS| Insufficient progress; reset! 385 6.389E-05 1.218E-06 -4.397325 5.022E-08 1.72 386 6.678E-05 1.205E-06 -4.397325 -4.556E-07 1.75 387 6.744E-05 1.206E-06 -4.397325 -1.204E-07 1.76 388 6.580E-05 1.204E-06 -4.397325 3.027E-07 1.77 389 5.910E-05 1.274E-06 -4.397324 1.093E-06 1.78 390 5.720E-05 1.268E-06 -4.397324 2.949E-07 1.81 391 5.793E-05 1.239E-06 -4.397324 -1.631E-07 1.81 392 6.052E-05 3.211E-06 -4.397318 6.246E-06 1.83 393 5.017E-05 1.889E-06 -4.397321 -3.525E-06 1.84 394 5.313E-05 1.593E-06 -4.397323 -1.787E-06 1.86 395 5.939E-05 1.393E-06 -4.397324 -1.086E-06 1.86 ODIIS| Insufficient progress; reset! 396 5.695E-05 1.681E-06 -4.397323 5.860E-07 1.74 397 5.631E-05 1.205E-06 -4.397324 -4.973E-07 1.75 398 5.973E-05 1.199E-06 -4.397324 -3.110E-07 1.76 399 6.116E-05 1.190E-06 -4.397324 -3.193E-07 1.79 400 6.162E-05 1.191E-06 -4.397325 -1.013E-07 1.79 401 6.121E-05 1.190E-06 -4.397325 6.683E-08 1.81 402 6.127E-05 1.190E-06 -4.397325 -7.131E-10 1.83 403 6.126E-05 1.190E-06 -4.397325 2.255E-09 1.82 404 6.120E-05 1.192E-06 -4.397325 2.165E-08 1.84 405 6.121E-05 1.191E-06 -4.397325 -2.013E-09 1.87 406 6.121E-05 1.192E-06 -4.397325 -9.598E-09 1.87 ODIIS| Insufficient progress; reset! 407 6.096E-05 1.191E-06 -4.397324 3.713E-08 1.73 408 6.327E-05 1.198E-06 -4.397325 -4.453E-07 1.75 409 6.302E-05 1.198E-06 -4.397325 4.231E-08 1.76 410 5.206E-05 1.321E-06 -4.397323 1.794E-06 1.76 411 8.094E-05 1.549E-06 -4.397328 -4.831E-06 1.79 412 6.639E-05 1.252E-06 -4.397325 2.513E-06 1.80 413 6.031E-05 1.191E-06 -4.397325 8.433E-07 1.81 414 6.330E-05 1.168E-06 -4.397325 -5.345E-07 1.83 415 6.673E-05 1.160E-06 -4.397326 -5.843E-07 1.84 416 6.646E-05 1.160E-06 -4.397326 4.966E-08 1.87 417 6.611E-05 1.180E-06 -4.397326 9.911E-08 1.86 ODIIS| Insufficient progress; reset! 418 1.274E-04 8.900E-06 -4.397327 -1.267E-06 1.73 419 1.211E-04 2.257E-06 -4.397330 -3.295E-06 1.76 420 1.339E-04 2.129E-06 -4.397331 -7.364E-07 1.75 421 1.394E-04 1.896E-06 -4.397332 -7.857E-07 1.77 422 1.394E-04 1.896E-06 -4.397332 4.279E-09 1.79 423 1.397E-04 1.896E-06 -4.397332 -4.309E-09 1.80 424 1.393E-04 1.896E-06 -4.397332 7.223E-09 1.83 425 1.390E-04 1.895E-06 -4.397332 1.352E-08 1.82 426 1.456E-04 1.990E-06 -4.397332 -1.641E-07 1.83 427 1.442E-04 1.945E-06 -4.397332 4.381E-08 1.87 428 1.522E-04 2.157E-06 -4.397332 -1.891E-07 1.86 ODIIS| Insufficient progress; reset! 429 1.537E-04 2.050E-06 -4.397332 -4.636E-08 1.72 430 1.607E-04 2.253E-06 -4.397333 -1.315E-06 1.75 431 1.684E-04 2.229E-06 -4.397334 -2.629E-07 1.76 432 1.107E-04 1.839E-06 -4.397330 3.070E-06 1.78 433 9.309E-05 1.620E-06 -4.397329 1.378E-06 1.78 434 1.013E-04 1.495E-06 -4.397329 -1.734E-07 1.81 435 1.033E-04 1.480E-06 -4.397330 -3.794E-07 1.81 436 1.032E-04 1.479E-06 -4.397330 4.298E-08 1.84 437 1.030E-04 1.473E-06 -4.397329 1.184E-07 1.85 438 9.948E-05 1.470E-06 -4.397329 5.618E-07 1.86 439 9.281E-05 1.502E-06 -4.397327 1.840E-06 1.87 440 8.316E-05 1.383E-06 -4.397326 8.140E-07 1.86 441 7.919E-05 1.328E-06 -4.397326 5.991E-07 1.87 442 7.927E-05 1.313E-06 -4.397326 3.955E-08 1.85 443 7.957E-05 1.311E-06 -4.397326 -1.288E-07 1.86 444 7.836E-05 1.307E-06 -4.397326 1.996E-07 1.86 445 7.529E-05 1.309E-06 -4.397325 1.433E-07 1.88 446 7.170E-05 1.352E-06 -4.397325 1.478E-07 1.86 447 7.269E-05 1.335E-06 -4.397325 -1.645E-07 1.86 448 7.393E-05 1.318E-06 -4.397326 -1.296E-07 1.85 449 7.307E-05 1.320E-06 -4.397325 1.558E-07 1.87 ODIIS| Insufficient progress; reset! 450 6.950E-05 3.065E-06 -4.397323 2.551E-06 1.73 451 7.271E-05 1.353E-06 -4.397324 -7.016E-07 1.75 452 5.299E-05 1.229E-06 -4.397324 -2.856E-07 1.76 453 5.663E-05 1.208E-06 -4.397324 -3.505E-07 1.77 454 5.966E-05 1.208E-06 -4.397324 -2.030E-07 1.79 455 5.846E-05 1.203E-06 -4.397324 2.082E-07 1.81 456 5.612E-05 1.197E-06 -4.397324 3.951E-07 1.82 457 5.396E-05 1.177E-06 -4.397324 -4.996E-08 1.84 458 5.643E-05 1.150E-06 -4.397324 -5.706E-07 1.84 459 6.278E-05 1.146E-06 -4.397326 -1.570E-06 1.86 460 6.608E-05 1.119E-06 -4.397327 -6.249E-07 1.87 461 6.796E-05 1.108E-06 -4.397327 -1.881E-07 1.86 ODIIS| Insufficient progress; reset! 462 6.731E-05 1.106E-06 -4.397327 9.156E-08 1.73 463 6.945E-05 1.113E-06 -4.397327 -3.800E-07 1.74 464 6.845E-05 1.110E-06 -4.397327 1.074E-07 1.76 465 6.347E-05 1.137E-06 -4.397326 1.121E-06 1.78 466 5.827E-05 1.144E-06 -4.397325 6.692E-07 1.79 467 5.536E-05 1.314E-06 -4.397324 7.131E-07 1.81 468 6.398E-05 1.075E-06 -4.397326 -1.672E-06 1.82 469 6.456E-05 1.070E-06 -4.397326 -1.764E-07 1.84 470 6.575E-05 1.069E-06 -4.397327 -2.001E-07 1.84 471 6.447E-05 1.070E-06 -4.397326 1.018E-07 1.85 472 6.504E-05 1.072E-06 -4.397326 -1.855E-08 1.86 ODIIS| Insufficient progress; reset! 473 6.657E-05 1.117E-06 -4.397327 -4.080E-07 1.73 474 7.186E-05 1.076E-06 -4.397327 -3.565E-07 1.74 475 7.110E-05 1.071E-06 -4.397327 -1.724E-07 1.76 476 7.208E-05 1.071E-06 -4.397327 -9.813E-08 1.78 477 9.675E-05 2.140E-06 -4.397331 -3.528E-06 1.78 478 7.848E-05 1.174E-06 -4.397328 2.559E-06 1.81 479 6.967E-05 1.139E-06 -4.397327 9.378E-07 1.81 480 5.675E-05 1.139E-06 -4.397326 1.792E-06 1.83 481 5.677E-05 1.138E-06 -4.397326 -2.702E-09 1.86 482 5.674E-05 1.139E-06 -4.397326 3.949E-09 1.85 483 5.674E-05 1.139E-06 -4.397326 -5.599E-10 1.88 484 5.672E-05 1.139E-06 -4.397326 2.862E-09 1.86 485 5.810E-05 1.113E-06 -4.397326 2.231E-08 1.88 486 5.365E-05 1.409E-06 -4.397325 2.989E-07 1.86 487 6.227E-05 1.047E-06 -4.397326 -1.075E-06 1.86 488 6.568E-05 1.048E-06 -4.397327 -4.088E-07 1.86 ODIIS| Insufficient progress; reset! 489 6.549E-05 1.048E-06 -4.397327 3.631E-08 1.73 490 6.730E-05 1.051E-06 -4.397327 -3.400E-07 1.75 491 6.681E-05 1.051E-06 -4.397327 4.659E-08 1.76 492 6.505E-05 1.050E-06 -4.397327 1.887E-07 1.76 493 6.098E-05 1.101E-06 -4.397326 1.217E-06 1.79 494 5.678E-05 1.087E-06 -4.397325 2.224E-07 1.79 495 3.957E-05 1.794E-06 -4.397323 2.674E-06 1.82 496 6.932E-05 1.083E-06 -4.397327 -4.388E-06 1.84 497 6.931E-05 1.083E-06 -4.397327 1.175E-09 1.85 498 6.931E-05 1.083E-06 -4.397327 -3.581E-11 1.85 499 6.931E-05 1.083E-06 -4.397327 -6.359E-13 1.86 ODIIS| Insufficient progress; reset! 500 7.587E-05 1.537E-06 -4.397328 -6.648E-07 1.72 501 7.155E-05 1.079E-06 -4.397328 -3.790E-07 1.75 502 7.767E-05 1.058E-06 -4.397328 -1.897E-07 1.77 503 7.903E-05 1.057E-06 -4.397329 -2.169E-07 1.77 504 7.718E-05 1.055E-06 -4.397328 4.375E-07 1.80 505 5.973E-05 1.113E-06 -4.397327 1.684E-06 1.80 506 5.738E-05 1.072E-06 -4.397326 2.817E-07 1.83 507 5.778E-05 1.062E-06 -4.397326 -3.951E-08 1.84 508 5.668E-05 1.088E-06 -4.397326 1.468E-07 1.84 509 5.840E-05 1.054E-06 -4.397326 -2.265E-07 1.86 510 6.088E-05 1.034E-06 -4.397327 -3.131E-07 1.88 511 6.039E-05 1.034E-06 -4.397327 6.589E-08 1.86 512 6.385E-05 1.039E-06 -4.397327 -4.594E-07 1.86 513 6.085E-05 1.070E-06 -4.397327 1.504E-07 1.86 514 6.528E-05 1.179E-06 -4.397327 -4.226E-07 1.85 ODIIS| Insufficient progress; reset! 515 6.436E-05 1.075E-06 -4.397327 2.360E-07 1.73 516 6.545E-05 1.040E-06 -4.397327 -3.320E-07 1.75 517 6.615E-05 1.040E-06 -4.397327 -4.743E-08 1.76 518 6.911E-05 1.124E-06 -4.397328 -5.448E-07 1.78 519 6.916E-05 1.126E-06 -4.397328 -5.962E-09 1.79 520 6.944E-05 1.132E-06 -4.397328 -2.782E-08 1.79 521 6.942E-05 1.132E-06 -4.397328 9.606E-10 1.83 522 6.956E-05 1.138E-06 -4.397328 -9.585E-10 1.83 523 6.953E-05 1.135E-06 -4.397328 -7.172E-10 1.84 524 6.952E-05 1.135E-06 -4.397328 2.168E-11 1.86 525 6.953E-05 1.135E-06 -4.397328 -1.178E-10 1.87 ODIIS| Insufficient progress; reset! 526 6.945E-05 1.136E-06 -4.397328 6.656E-10 1.73 527 7.606E-05 1.185E-06 -4.397328 -3.619E-07 1.75 528 7.610E-05 1.127E-06 -4.397329 -1.208E-07 1.75 529 7.189E-05 1.053E-06 -4.397328 8.621E-07 1.77 530 6.170E-05 1.017E-06 -4.397327 4.748E-07 1.79 531 6.444E-05 1.006E-06 -4.397327 -1.176E-07 1.81 532 6.563E-05 1.004E-06 -4.397327 -1.254E-07 1.81 533 6.487E-05 1.004E-06 -4.397327 1.289E-07 1.83 534 6.701E-05 1.007E-06 -4.397328 -1.948E-07 1.85 535 6.561E-05 1.007E-06 -4.397327 2.791E-07 1.87 536 4.504E-05 1.303E-06 -4.397324 2.982E-06 1.85 537 4.289E-05 1.203E-06 -4.397324 4.054E-07 1.86 538 5.033E-05 1.026E-06 -4.397326 -2.103E-06 1.86 539 4.168E-05 9.778E-07 -4.397325 8.247E-07 1.87 540 4.073E-05 9.768E-07 -4.397325 1.783E-07 1.87 541 3.995E-05 1.039E-06 -4.397326 -5.750E-07 1.86 542 3.853E-05 1.196E-06 -4.397326 -2.452E-07 1.87 543 3.918E-05 1.138E-06 -4.397326 -1.512E-07 1.86 544 3.811E-05 9.681E-07 -4.397326 2.853E-07 1.86 545 3.871E-05 9.352E-07 -4.397326 -3.944E-07 1.86 546 3.841E-05 9.579E-07 -4.397326 1.277E-07 1.86 547 3.858E-05 9.318E-07 -4.397326 5.906E-08 1.87 548 3.840E-05 9.322E-07 -4.397326 9.180E-08 1.88 549 3.845E-05 9.323E-07 -4.397326 -6.039E-08 1.85 ODIIS| Insufficient progress; reset! 550 3.875E-05 9.329E-07 -4.397326 -1.170E-08 1.74 551 4.001E-05 9.423E-07 -4.397326 -2.674E-07 1.74 552 3.990E-05 9.423E-07 -4.397326 1.013E-08 1.76 553 3.987E-05 9.298E-07 -4.397326 1.732E-07 1.77 554 3.970E-05 9.150E-07 -4.397326 3.766E-07 1.79 555 3.919E-05 8.962E-07 -4.397325 6.860E-08 1.80 556 3.878E-05 8.799E-07 -4.397326 -1.240E-07 1.82 557 3.967E-05 8.721E-07 -4.397326 -3.294E-07 1.84 558 4.721E-05 8.686E-07 -4.397326 -3.785E-07 1.85 559 5.062E-05 8.686E-07 -4.397327 -2.020E-07 1.87 560 4.839E-05 8.702E-07 -4.397326 7.251E-08 1.87 ODIIS| Insufficient progress; reset! 561 8.404E-05 2.318E-06 -4.397326 2.591E-07 1.72 562 8.731E-05 1.131E-06 -4.397327 -4.322E-07 1.74 563 9.767E-05 1.020E-06 -4.397327 -1.792E-07 1.76 564 1.052E-04 1.029E-06 -4.397327 -1.959E-07 1.77 565 9.427E-05 1.009E-06 -4.397327 2.651E-07 1.79 566 4.672E-05 9.993E-07 -4.397326 8.020E-07 1.80 567 3.972E-05 9.418E-07 -4.397326 5.713E-08 1.82 568 3.931E-05 9.060E-07 -4.397326 -1.466E-07 1.82 569 3.863E-05 9.177E-07 -4.397327 -5.594E-07 1.86 570 3.867E-05 9.165E-07 -4.397327 -7.572E-09 1.86 571 3.874E-05 9.165E-07 -4.397327 -4.169E-09 1.87 572 3.865E-05 9.143E-07 -4.397327 1.248E-08 1.87 573 3.891E-05 8.988E-07 -4.397326 1.511E-07 1.86 574 3.864E-05 9.009E-07 -4.397326 9.901E-08 1.87 575 4.014E-05 1.270E-06 -4.397327 -8.102E-07 1.86 576 4.020E-05 1.370E-06 -4.397327 1.266E-07 1.87 ODIIS| Insufficient progress; reset! 577 3.792E-05 9.046E-07 -4.397326 9.562E-07 1.74 578 3.870E-05 8.961E-07 -4.397326 -2.408E-07 1.74 579 3.850E-05 8.810E-07 -4.397326 -8.790E-08 1.76 580 3.852E-05 8.814E-07 -4.397326 -7.780E-08 1.78 581 3.829E-05 8.845E-07 -4.397326 1.743E-07 1.77 582 4.536E-05 2.809E-06 -4.397323 3.658E-06 1.80 583 4.764E-05 3.048E-06 -4.397322 2.947E-07 1.81 584 3.820E-05 8.901E-07 -4.397326 -4.106E-06 1.83 585 3.731E-05 9.340E-07 -4.397326 3.421E-07 1.85 586 4.120E-05 9.162E-07 -4.397326 -2.652E-07 1.87 587 4.823E-05 8.836E-07 -4.397327 -5.303E-07 1.85 ODIIS| Insufficient progress; reset! 588 4.702E-05 8.971E-07 -4.397327 1.135E-07 1.73 589 5.138E-05 8.684E-07 -4.397327 -2.358E-07 1.74 590 5.399E-05 8.693E-07 -4.397327 -9.537E-08 1.75 591 4.612E-05 8.738E-07 -4.397327 3.129E-07 1.77 592 5.146E-05 1.541E-06 -4.397324 3.249E-06 1.78 593 6.741E-05 1.883E-06 -4.397323 6.994E-07 1.80 594 3.756E-05 8.637E-07 -4.397327 -3.771E-06 1.83 595 3.778E-05 8.586E-07 -4.397326 1.053E-07 1.84 596 3.796E-05 8.592E-07 -4.397327 -2.415E-07 1.85 597 3.981E-05 8.668E-07 -4.397327 -4.764E-07 1.86 598 5.182E-04 3.695E-05 -4.397341 -1.337E-05 1.86 ODIIS| Insufficient progress; reset! 599 3.771E-05 9.333E-07 -4.397326 1.469E-05 1.73 600 3.764E-05 8.606E-07 -4.397326 -2.355E-07 1.75 601 3.756E-05 8.584E-07 -4.397326 -1.862E-07 1.77 602 3.760E-05 8.563E-07 -4.397327 -1.859E-07 1.76 603 3.774E-05 8.561E-07 -4.397327 -2.707E-07 1.79 604 3.850E-05 8.561E-07 -4.397327 -1.693E-07 1.80 605 3.819E-05 8.640E-07 -4.397327 7.384E-08 1.81 606 3.836E-05 1.010E-06 -4.397327 -5.361E-08 1.83 607 3.836E-05 9.878E-07 -4.397327 5.314E-09 1.85 608 3.847E-05 9.985E-07 -4.397327 1.782E-08 1.87 609 3.845E-05 1.003E-06 -4.397327 -7.441E-09 1.87 ODIIS| Insufficient progress; reset! 610 4.089E-05 2.220E-06 -4.397326 6.410E-07 1.72 611 4.422E-05 9.878E-07 -4.397327 -4.023E-07 1.75 612 4.147E-05 9.719E-07 -4.397327 -1.839E-07 1.76 613 4.456E-05 9.729E-07 -4.397327 -1.589E-07 1.77 614 4.046E-05 9.465E-07 -4.397327 2.848E-07 1.78 615 3.873E-05 9.069E-07 -4.397326 5.343E-07 1.79 616 3.900E-05 8.871E-07 -4.397326 -3.073E-08 1.82 617 4.270E-05 8.811E-07 -4.397326 -2.186E-07 1.83 618 4.924E-05 8.813E-07 -4.397327 -3.398E-07 1.84 619 5.089E-05 8.801E-07 -4.397327 -9.599E-08 1.86 620 4.962E-05 8.808E-07 -4.397327 6.697E-08 1.85 621 5.078E-05 8.803E-07 -4.397327 -5.257E-08 1.85 ODIIS| Insufficient progress; reset! 622 4.927E-05 8.803E-07 -4.397327 6.438E-08 1.74 623 5.441E-05 8.804E-07 -4.397327 -2.416E-07 1.74 624 5.415E-05 8.804E-07 -4.397327 1.505E-08 1.76 625 5.446E-05 8.806E-07 -4.397327 -1.698E-08 1.77 626 5.444E-05 8.806E-07 -4.397327 1.705E-09 1.78 627 5.444E-05 8.806E-07 -4.397327 -1.082E-10 1.81 628 5.444E-05 8.806E-07 -4.397327 2.524E-12 1.81 629 5.444E-05 8.806E-07 -4.397327 -1.599E-14 1.84 630 5.444E-05 8.806E-07 -4.397327 -1.834E-12 1.85 631 5.444E-05 8.806E-07 -4.397327 -3.730E-14 1.85 632 5.444E-05 8.806E-07 -4.397327 -1.954E-14 1.86 ODIIS| Insufficient progress; reset! 633 5.860E-05 8.842E-07 -4.397327 -2.404E-07 1.74 634 6.532E-05 8.898E-07 -4.397328 -2.445E-07 1.75 635 6.580E-05 8.891E-07 -4.397328 -2.597E-08 1.76 636 7.182E-05 9.150E-07 -4.397328 -2.431E-07 1.78 637 7.169E-05 9.184E-07 -4.397328 -1.557E-09 1.79 638 7.238E-05 9.174E-07 -4.397328 -1.848E-08 1.80 639 7.234E-05 9.175E-07 -4.397328 1.779E-09 1.83 640 7.237E-05 9.175E-07 -4.397328 -1.158E-09 1.83 641 7.236E-05 9.175E-07 -4.397328 3.306E-10 1.85 642 7.236E-05 9.175E-07 -4.397328 -1.342E-10 1.87 643 7.236E-05 9.175E-07 -4.397328 4.703E-11 1.86 ODIIS| Insufficient progress; reset! 644 6.757E-05 8.989E-07 -4.397328 1.224E-07 1.73 645 7.628E-05 8.993E-07 -4.397328 -2.500E-07 1.73 646 7.660E-05 8.992E-07 -4.397328 -1.643E-08 1.75 647 7.818E-05 9.042E-07 -4.397328 -4.763E-08 1.78 648 7.810E-05 9.062E-07 -4.397328 1.259E-09 1.78 649 7.856E-05 9.049E-07 -4.397328 -1.091E-08 1.81 650 7.840E-05 9.047E-07 -4.397328 3.647E-09 1.83 651 7.847E-05 9.048E-07 -4.397328 -1.772E-09 1.84 652 7.844E-05 9.047E-07 -4.397328 4.558E-10 1.84 653 7.844E-05 9.047E-07 -4.397328 -6.545E-11 1.86 654 7.844E-05 9.047E-07 -4.397328 9.093E-12 1.87 ODIIS| Insufficient progress; reset! 655 8.011E-05 9.077E-07 -4.397328 -1.399E-07 1.72 656 9.052E-05 9.188E-07 -4.397328 -2.580E-07 1.74 657 9.163E-05 9.171E-07 -4.397328 -4.386E-08 1.76 658 6.959E-05 9.611E-07 -4.397328 6.041E-07 1.78 659 4.491E-05 1.610E-06 -4.397325 2.557E-06 1.78 660 4.485E-05 1.598E-06 -4.397325 -4.176E-09 1.80 661 4.423E-05 1.499E-06 -4.397325 -1.530E