From duaphdph at iitr.ernet.in  Thu Apr  1 01:47:06 2004
From: duaphdph at iitr.ernet.in (Dua Piyush)
Date: Wed, 31 Mar 2004 18:47:06 -0500 (GMT)
Subject: [CPMD-list] New user!
Message-ID: <Pine.GSO.4.05.10403311839020.19676-100000@iitr.ernet.in>

Hi every body,

	I am a new user of CPMD code.
	
	I have a problem with the installation of the code.

	I was trying to install CPMD in "Pentium IV machine"
	with "RED HAT Linux 9". I am having a RAM of 256 MB
	and processor 1.5 GH.

	First, I tried the option "Configure" as given in the manual
	but it is not working.

	I tried this option in all the available shells, still it is
	not working.

	Can any body tell me what is happening wrong with the procedure.

	With regards,

	Piyush Dua



	*************************************************
	Piyush Dua
	Physics Department,
	Indian Institute of Technology, Roorkee,
	Uttaranchal - 247667, INDIA.
	Ph.:	+91 1332 284348
		+91 1332 284413
	Mob.	+91 98373 76893
	Fax.	+91 1332 273560
	Other Mail id's:
	piyush_dua at yahoo.co.in
	piyush_dua at rediffmail.com
	My web page:
	http://www.geocities.com/piyush_dua/pdua_page.html
	**************************************************
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From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Thu Apr  1 12:21:49 2004
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Thu, 01 Apr 2004 12:21:49 +0200
Subject: [CPMD-list] New user! 
In-Reply-To: Your message of "Wed, 31 Mar 2004 18:47:06 CDT."
             <Pine.GSO.4.05.10403311839020.19676-100000@iitr.ernet.in> 
Message-ID: <200404011021.i31ALnX02364@yello.theochem.ruhr-uni-bochum.de>

>>> "DP" == Dua Piyush <duaphdph at iitr.ernet.in> writes:


DP> Hi every body,

DP> 	I am a new user of CPMD code.
	
DP> 	I have a problem with the installation of the code.

DP> 	I was trying to install CPMD in "Pentium IV machine"
DP> 	with "RED HAT Linux 9". I am having a RAM of 256 MB
DP> 	and processor 1.5 GH.

DP> 	First, I tried the option "Configure" as given in the manual
DP> 	but it is not working.


please tell us the error message, that you are seing or give a 
decription of _what_ is not working.

on a (redhat) linux machine you'd usually run the configure 
command as:

        ./Configure PC-IFC > Makefile
        
or 

        ./Configure PC-PGI > Makefile

depending on whether you have the PGI compiler or the
intel fortran compiler installed.

after that you usually have to adapt the LFLAGS 
and sometimes also the FFLAGS definition in 
the Makefile to match your system, especially where
to find the BLAS/LAPACK libraries and then run 

        make

to compile the cpmd executable.

some further help on how to compile and optimize cpmd on
linux machines is at:
<http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html>
       
DP> 	I tried this option in all the available shells, still it is
DP> 	not working.

this has nothing to do with a shell. my guess is, that you
typed 'Configure' instead of './Configure'.
contrary to DOS/Windows, on unix machines the current working
directory is not in the search path for executables (for
good security reasons), let alone the first entry.

hope this helps,
     axel.

DP> 	Can any body tell me what is happening wrong with the procedure.

DP> 	With regards,

DP> 	Piyush Dua



DP> 	*************************************************
DP> 	Piyush Dua
DP> 	Physics Department,
DP> 	Indian Institute of Technology, Roorkee,
DP> 	Uttaranchal - 247667, INDIA.
DP> 	Ph.:	+91 1332 284348
DP> 		+91 1332 284413
DP> 	Mob.	+91 98373 76893
DP> 	Fax.	+91 1332 273560
DP> 	Other Mail id's:
DP> 	piyush_dua at yahoo.co.in
DP> 	piyush_dua at rediffmail.com
DP> 	My web page:
DP> 	http://www.geocities.com/piyush_dua/pdua_page.html
DP> 	**************************************************

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DP> Content-Type: text/plain; charset=us-ascii
DP> Content-Transfer-Encoding: 7bit

DP> ----------------------------------------- (on isc)

DP> ________________________________________________________________________

DP> Powered by TREND VirusWall: Information Superhighway Centre, IIT Roorkee


DP> ---------------------------------------------------------

DP> --=_IS_MIME_Boundary--
DP> _______________________________________________
DP> CPMD-list mailing list
DP> CPMD-list at cpmd.org
DP> http://www.cpmd.org/mailman/listinfo/cpmd-list



--

=======================================================================
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 eesantis at unity.ncsu.edu  Thu Apr  1 23:41:06 2004
From: eesantis at unity.ncsu.edu (Erik Emilio Santiso)
Date: Thu, 1 Apr 2004 16:41:06 -0500 (EST)
Subject: [CPMD-list] BFGS update
In-Reply-To: <E1B3GRo-0000nn-00@wing5.herald.ox.ac.uk>
References: <E1B3GRo-0000nn-00@wing5.herald.ox.ac.uk>
Message-ID: <Pine.GSO.4.58.0404011637500.17438@uni00du.unity.ncsu.edu>

Hi all,

I have (yet another) question about geometry optimization in CPMD. Is it
possible to use anything other than a BFGS update (say, a Powell update)
when running a geometry optimization with GDIIS?

Thanks!

Erik.


From g0306324 at nus.edu.sg  Fri Apr  2 11:16:00 2004
From: g0306324 at nus.edu.sg (Dai Ling)
Date: Fri, 2 Apr 2004 17:16:00 +0800
Subject: [CPMD-list] Segmentation fault
Message-ID: <16995C828ADE054BA57ABEC32E7B3F377B488A@MBXSRV26.stu.nus.edu.sg>

Dear Sir:
 
I am running a Car-Parrinello type molecular dynamics program with input file as below. I met an error message of "Segmentation fault ". If I change the job from "molecular dynamics CP" to "Geometry optimization", there will be no more such an error. 
I just wonder for a MD run, what is the root cause the error message and how to fix it?  
 
Thanks & Best Regards!
Scott
 
Input file: 
 
&CPMD
MOLECULAR DYNAMICS CP 
SPLINE POINTS
500
TEMPERATURE 
300.0
&END
 
&SYSTEM
ANGSTROM
CELL ABSOLUTE DEGREE
10.3651   10.3651   33.6851   90.0000   90.0000   90.0000
SYMMETRY
1
CUTOFF
29.4009555 
400eV      
&END
 
&DFT
FUNCTIONAL BLYP
&END
 
&ATOMS
Carbon
*C_SG_BLYP KLEINMAN-BYLANDER
LMAX=P LOC=P
64
-19.20210313 -3.587443091 25.32538232
-18.14576286 -3.043353024 25.12142016
-16.94841022 -2.305312396 24.78318206
-16.54725201 -1.201889119 25.55318643
-16.20179299 -2.64754531 23.64403353
-15.48145992 -0.409139894 25.14862211
-15.13707656 -1.858614154 23.24366841
-14.78210706 -0.708376131 23.96765839
-13.74694115 0.154725101 23.44046684
-13.02640973 0.829254065 22.74669294
-12.33699182 1.515724959 21.67342698
-12.30410979 2.918549335 21.57400977
-11.79042183 3.554017555 20.44993824
-11.78311579 0.762778166 20.63412863
-11.30719616 2.790701611 19.37546417
-11.28148954 1.395422086 19.51126426
-10.93651149 3.345107874 18.08901058
-10.61707665 3.361974165 16.9265419
-10.17234356 1.688000233 14.11657526
-9.95477891 2.934132842 15.64850788
-8.894885544 -0.082417329 9.764612903
-8.875091437 1.51149813 13.0761296
-8.460979637 3.740187234 15.74610715
-8.342954551 0.874379278 9.284599194
-7.732845486 3.240410769 9.574143851
-7.700235568 2.068764841 8.806427452
-7.493292042 2.374148497 13.34971322
-7.303820385 3.443156597 14.62903535
-6.97924316 4.338819438 9.199590101
-6.96057561 2.039746505 7.619238761
-6.418271203 2.164787332 12.42923919
-6.236497615 3.150883517 7.229577365
-6.222642358 4.311757275 8.020494577
-5.71345991 1.847237306 11.50981414
-5.371360224 5.406634639 7.620605826
-5.068590508 0.089958666 9.891820565
-5.05144294 1.431691902 10.30817661
-4.590799641 6.050466143 6.968078684
-4.417362544 2.398436092 9.524336042
-4.389797321 -0.295439226 8.747237905
-3.863277779 5.490550814 4.732010761
-3.785309906 2.024150955 8.357945514
-3.769740941 6.361721296 5.822793283
-3.723373409 0.675115065 7.986251355
-3.141159858 5.712699665 3.580039174
-2.896355446 7.456612995 5.748926566
-2.868615868 0.358183644 6.878525134
-2.256828492 6.794572226 3.502710904
-2.145295183 7.667564245 4.599841642
-1.950581419 0.567031895 6.1313513
-1.506638089 2.595725668 4.507503323
-1.456952932 6.953964881 2.312925946
-0.941003744 1.31774199 5.433793262
-0.733966852 6.991999426 1.350968716
-0.553471671 3.571020971 3.602329123
-0.244890901 7.046864202 -1.074090631
0.20161758 7.058781225 0.25480853
0.66100347 7.17264385 -2.121914088
0.672531627 0.93103695 5.563327819
1.107109481 3.311014854 3.57678755
1.5724317 7.195928644 0.517957688
1.806809068 1.831039807 4.691836306
2.022572875 7.341672345 -1.849451751
2.476591432 7.367474757 -0.526378802

Hydrogen                            
*H_SG_BLYP KLEINMAN-BYLANDER                             
LMAX=S LOC=S 
36
-20.13753265 -4.06245517 25.49264706
-17.10827511 -0.93768386 26.46029257
-16.47552537 -3.521306566 23.03791138
-15.21021676 0.475377932 25.73994263
-14.58168051 -2.123485512 22.33213941
-12.76739412 3.518627317 22.36042501
-11.84193509 4.648533085 20.38001474
-11.80914503 -0.334648183 20.66727408
-10.96259722 0.981157782 13.75817813
-10.90368301 0.778826508 18.6849384
-9.456837837 -0.863460631 10.20096699
-8.940575982 0.811806058 12.22664294
-8.296091458 3.268504109 10.5157631
-8.269269482 4.455905326 16.56413905
-6.934453495 5.196265937 9.874431608
-6.912350852 1.122351109 7.021028799
-6.359182935 3.996741278 14.71023974
-5.622637436 3.087822144 6.322996569
-5.59800591 -0.658025045 10.49291731
-4.506605016 4.606596937 4.790372506
-4.407408545 3.452710497 9.832418626
-4.348499466 -1.356405049 8.471295104
-3.282269808 2.796820588 7.758466579
-3.263719613 5.017115483 2.742760462
-2.791741035 8.145364538 6.598784744
-2.596429577 2.76929415 4.493269385
-1.465539381 8.530095885 4.55245604
-1.315365439 6.948906613 -1.300487293
-0.96866237 4.388046534 2.990455629
0.305887411 7.155058757 -3.161563284
1.002921497 0.091067599 6.198223452
1.564639813 4.07229386 2.888845826
1.929463782 7.219979553 1.556955262
2.739436237 7.459957265 -2.676096661
2.826838753 1.410917923 4.891937333
3.547557372 7.514140589 -0.318285368
&END
 
&CONSTRAINTS    
FIX COORDINATES 
2               
98  0 0 0       
99  0 0 0       
&END CONSTRAINTS



From ZRLSRB at ch.ibm.com  Fri Apr  2 13:39:05 2004
From: ZRLSRB at ch.ibm.com (Salomon Billeter)
Date: Fri, 2 Apr 2004 13:39:05 +0200
Subject: [CPMD-list] BFGS update
Message-ID: <OFFBE10C98.95E08710-ONC1256E6A.003F3036-C1256E6A.004000BE@ch.ibm.com>




Hi,

for the nuclear Hessian, both BFGS and Powell updates are implemented.
However, Powell is only called if RFO (not P-RFO which uses its own Hessian
and its own implementation of the Powell formula) is used and a saddle
point is searched for. In all other cases, the BFGS update is used because
it preserves the positive definiteness of the Hessian which is a
prerequisite of a energy minimum. Why do you want to use Powell with GDIIS?

Best regards,
Salomon



From eesantis at unity.ncsu.edu  Fri Apr  2 18:32:16 2004
From: eesantis at unity.ncsu.edu (Erik Santiso)
Date: Fri, 2 Apr 2004 11:32:16 -0500 (EST)
Subject: [CPMD-list] BFGS update
In-Reply-To: 
     <OFFBE10C98.95E08710-ONC1256E6A.003F3036-C1256E6A.004000BE@ch.ibm.com>
References: 
    <OFFBE10C98.95E08710-ONC1256E6A.003F3036-C1256E6A.004000BE@ch.ibm.com>
Message-ID: <3039.24.74.147.174.1080923536.squirrel@webmail.ncsu.edu>

Hi,

I thought that it may be useful if one wants to run a constrained
optimization for a structure that is at (or close to) a transition state.
I was trying to optimize a 1,3-butadiene molecule in the cis conformation
(which is a transition state) by constraining the torsion angle between
the carbons, but could not get it to converge. I guess the reason is that
in this case the Hessian for the optimum structure is not positive
definite and hence the BFGS update doesn't work.

I guess the solution in this case is to use RFO ORDER=1. Thanks again for
all your help!

Erik.

>
>
>
>
> Hi,
>
> for the nuclear Hessian, both BFGS and Powell updates are implemented.
> However, Powell is only called if RFO (not P-RFO which uses its own
> Hessian
> and its own implementation of the Powell formula) is used and a saddle
> point is searched for. In all other cases, the BFGS update is used because
> it preserves the positive definiteness of the Hessian which is a
> prerequisite of a energy minimum. Why do you want to use Powell with
> GDIIS?
>
> Best regards,
> Salomon
>
>





From a.soon at auckland.ac.nz  Sun Apr  4 02:16:23 2004
From: a.soon at auckland.ac.nz (Aloysius Soon Sze Lok)
Date: Sun, 4 Apr 2004 12:16:23 +1200
Subject: [CPMD-list] Uranium Plane-wave Pseudopotential
Message-ID: <200404041216.23431.a.soon@auckland.ac.nz>

Hi,
I'm currently working on uranium dioxide surfaces and would like to use CPMD 
to study the surface. But I have checked through the various pseudopotential 
libraries and have found none. If you happen to find one or know of how to 
generate one, please drop me a note.

Cheers!




-- 
Aloysius Soon SL
Postgraduate Student
Structural & Computational Chemistry
Chemistry Department
The University Of Auckland, New Zealand
Phone: +64 9 373 7599 ext 88291
Email: a.soon at auckland.ac.nz



From Davide.Provasi at mi.infn.it  Mon Apr  5 11:50:12 2004
From: Davide.Provasi at mi.infn.it (Davide.Provasi at mi.infn.it)
Date: Mon, 5 Apr 2004 11:50:12 +0200 (CEST)
Subject: [CPMD-list] vibrational analysis problem
Message-ID: <43608.193.205.79.145.1081158612.squirrel@ptt.mi.infn.it>

 Dear cpmd users,

 we are studying a fcc metal with 8 sodium atoms in the elementary cell.

 Starting from a configuration with very small ionic gradients,
 the frozen-phonon vibrational analysis gives positive frequencies;
 but while investigating an instability signalled by another dft code
 (pwscf) we found that moving the atoms along one direction, the total
 energy decreases!

 Do you have any suggestion about why this could happen?
 We use the 3.7.0 version, the CPMD and the SYSTEM sections are:

 &CPMD
 ...
 LANCZOS DIAGONALISATION
 LANCZOS PARAMETER
 80 8 0 1.0D-8
 &END

 &SYSTEM
 STATES
 8
 SYMMETRY
 2
 CELL
 20.66  0.0  0.0   0.0 0.0 0.0
 CUTOFF
 30.
 TESR
 8
 KPOINTS MONKHORST-PACK
 6 6 6
 &END

 the vibrational analysis gives:

HARMONIC FREQUENCIES [cm**-1]:

        111.0800        114.4757        117.3849        117.6129
        124.1423        126.5976        126.9388        138.9402
        139.2090        145.9753        146.5589        150.6921
        173.6433        183.7564        189.9268        190.5546
        201.1518        201.1939        211.6997        217.7247
        230.0807        230.2023        265.7553        270.3765

 PURIFICATION OF DYNAMICAL MATRIX

 ****************************************************************
 HARMONIC FREQUENCIES [cm**-1]:

          0.0000          0.0000          0.0000        111.0807
        114.4758        118.0039        118.2398        125.1590
        127.9322        128.3548        146.5566        150.6920
        173.6432        183.7506        189.4964        190.1283
        201.1518        201.1938        211.6997        217.7247
        230.0797        230.2013        265.7553        270.3713


but moving the coordinates of 0.05 A.U. along the phonon with frequency
114.476 cm^-1, we obtain the following energies:

                                ground state   displaced
(B+E2+X-V)     TOTAL ENERGY =   -1.89976113  -1.89978242   <----------

(B)             BAND ENERGY =   -1.34175466  -1.34169936
(E2=I-H-S+R)  ELECT. ENERGY =   -0.84487243  -0.84491995
(S)                   ESELF =    2.65961520   2.65961520
(R)                     ESR =    0.00000413   0.00000412
(X)     XCORRELATION ENERGY =   -1.37071847  -1.37080495
(V)     XCORRELATION POTEN. =   -1.65758443  -1.65764184


thank you in advance


 ------------------------------------------
|Davide Provasi                            |
|Dept. of Physics, University of Milano    |
|Tel. +39 02 5031 7 717                    |
 ------------------------------------------







From cpmd at kressworks.com  Mon Apr  5 16:07:17 2004
From: cpmd at kressworks.com (Jim Kress)
Date: Mon, 5 Apr 2004 10:07:17 -0400
Subject: [CPMD-list] BLYP Trouiller-Martins normconserving PP for Oxygen
Message-ID: <000701c41b17$4def1b50$0901a8c0@mmserver>

Anyone know where I can get a BLYP Trouiller-Martins normconserving PP for
Oxygen?  I can't find one in the files distributed with CPMD or in the
'contributors' section.

Thanks.

Jim




From hutter at pci.unizh.ch  Mon Apr  5 18:17:03 2004
From: hutter at pci.unizh.ch (Juerg Hutter)
Date: Mon, 5 Apr 2004 18:17:03 +0200 (MEST)
Subject: [CPMD-list] BLYP Trouiller-Martins normconserving PP for Oxygen
In-Reply-To: <000701c41b17$4def1b50$0901a8c0@mmserver>
References: <000701c41b17$4def1b50$0901a8c0@mmserver>
Message-ID: <Pine.A41.4.58.0404051815380.24826@zisp0303.unizh.ch>

Hi

you can find a rather extensive library of pesudopotentials
collected by Mauro Boero on my web page
http://pciwww.unizh.ch/pci/hutter/information/information.html

Towards the end of the page there is

Pseudo potentials (containing HCTH functional)
atomc (code for generating pp's; originally from D.R. Hamann)
pseudo potential library (collection of pp's, including HCTH functional;
courtesy of Mauro Boero)

regards

Juerg Hutter


----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Mon, 5 Apr 2004, Jim Kress wrote:

> Anyone know where I can get a BLYP Trouiller-Martins normconserving PP for
> Oxygen?  I can't find one in the files distributed with CPMD or in the
> 'contributors' section.
>
> Thanks.
>
> Jim
>
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>


From cpmd at kressworks.com  Mon Apr  5 22:26:41 2004
From: cpmd at kressworks.com (Jim Kress)
Date: Mon, 5 Apr 2004 16:26:41 -0400
Subject: Summary: [CPMD-list] BLYP Trouiller-Martins normconserving PP for Oxygen
References: <000701c41b17$4def1b50$0901a8c0@mmserver>
Message-ID: <002b01c41b4c$4f249b00$0901a8c0@mmserver>

Thanks to Magali Benoit, Eduardo Lamas, and Juerg Hutter for their responses
to my request.

The original message and their replies are listed below.

Jim

----- Original Message ----- 
From: "Jim Kress" <cpmd at kressworks.com>
To: <cpmd-list at cpmd.org>
Sent: Monday, April 05, 2004 10:07 AM
Subject: [CPMD-list] BLYP Trouiller-Martins normconserving PP for Oxygen


> Anyone know where I can get a BLYP Trouiller-Martins normconserving PP for
> Oxygen?  I can't find one in the files distributed with CPMD or in the
> 'contributors' section.
>
> Thanks.
>
> Jim
>
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>

Here is one.

Magali Benoit




----------------------------------------------------------------------------
----


&ATOM
 Z  =    8
 ZV =    6
 XC = 1312        .666667
 TYPE = NORMCONSERVING NUMERIC
&END
&INFO
    ============================================================
    |    Pseudopotential Report     Thu Nov 30 13:19:26 1995   |
    ------------------------------------------------------------
    |  Atomic Symbol                   :   O                   |
    |  Atomic Number                   :   8                   |
    |  Number of core states           :   1                   |
    |  Number of valence states        :   2                   |
    |  Exchange-Correlation Functional :                       |
    |     Slater exchange :   .6667                            |
    |     LDA correlation : Lee-Yang-Parr                      |
    |     Exchange GC     : Becke (1988)                       |
    |     Correlation GC  : Lee-Yang-Parr                      |
    |  Electron Configuration :   N   L  Occupation            |
    |                             1   S    2.0000              |
    |                             2   S    2.0000              |
    |                             2   P    4.0000              |
    |  Full Potential Total Energy   -75.023693                |
    |  Trouiller-Martins normconserving PP                     |
    |     n    l        rc       energy                        |
    |     2    S    1.0500      -.87404                        |
    |     2    P    1.0500      -.33186                        |
    |     3    D    1.0500      -.33186                        |
    |  Number of Mesh Points :   631                           |
    |  Pseudoatom Total Energy  -15.775323                     |
    ============================================================
&END
&POTENTIAL
   631
  .78125000E-03      -.10010538E+02 -.25377186E+02 -.20655870E+02
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  .99780984E+01       .42290016E-05  .22463027E-03  .00000000E+00
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  .10330388E+02       .26604851E-05  .16855276E-03  .00000000E+00
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  .12287423E+02       .20185817E-06  .34100988E-04  .00000000E+00
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  .12943867E+02       .84920529E-07  .19951762E-04  .00000000E+00
  .13170385E+02       .62987454E-07  .16584273E-04  .00000000E+00
  .13400867E+02       .46475441E-07  .13741234E-04  .00000000E+00
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  .13874001E+02       .24899220E-07  .93416237E-05  .00000000E+00
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  .14363840E+02       .00000000E+00  .62653927E-05  .00000000E+00
  .14615207E+02       .00000000E+00  .00000000E+00  .00000000E+00
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  .15396012E+02       .00000000E+00  .00000000E+00  .00000000E+00
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  .18312701E+02       .00000000E+00  .00000000E+00  .00000000E+00
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  .21407314E+02       .00000000E+00  .00000000E+00  .00000000E+00
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  .24171472E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .24594473E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .25024876E+02       .00000000E+00  .00000000E+00  .00000000E+00
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  .28256142E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .28750624E+02       .00000000E+00  .00000000E+00  .00000000E+00
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  .33609112E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .34197271E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .34795724E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .35404649E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .36024230E+02       .00000000E+00  .00000000E+00  .00000000E+00
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  .37296111E+02       .00000000E+00  .00000000E+00  .00000000E+00
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  .38612896E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .39288622E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .39976173E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .40675756E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .41387582E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .42111864E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .42848822E+02       .00000000E+00  .00000000E+00  .00000000E+00
  .43598676E+02       .00000000E+00  .00000000E+00  .00000000E+00
&END

----------------------------------------------------------------------------
-

Hi there is one at

http://pciwww.unizh.ch/pci/hutter/information/information.html

where it says pseudopotential library. There are several O PP some of
them TM
with different functionals.

Regards,

Eduardo

----------------------------------------------------------------------------
-

Hi

you can find a rather extensive library of pesudopotentials
collected by Mauro Boero on my web page
http://pciwww.unizh.ch/pci/hutter/information/information.html

Towards the end of the page there is

Pseudo potentials (containing HCTH functional)
atomc (code for generating pp's; originally from D.R. Hamann)
pseudo potential library (collection of pp's, including HCTH functional;
courtesy of Mauro Boero)

regards

Juerg Hutter




From cpmd at kressworks.com  Tue Apr  6 03:48:28 2004
From: cpmd at kressworks.com (Jim Kress)
Date: Mon, 5 Apr 2004 21:48:28 -0400
Subject: [CPMD-list] Pseudopotentials and diferences in results
Message-ID: <000c01c41b79$42477ab0$0901a8c0@mmserver>

I'm using CPMD v3.7.2 on a small Linux cluster and am a novice in the
application of the CPMD code.   I am a Computational Chemist by education
and experience with quite a bit of experience working with pcGAMESS and
similar Quantum Chemistry codes.

To familiarize myself with the CPMD code and its applications I have been
performing some single molecule calculations.  I recently tried some
calculations where I used different pseudopotentials.  I got some rather (to
me) strange looking results, i.e., for my molecule of interest (using the
Goedecker pseudopotentials distributed with CPMD) I calculated a total
energy of -54.265019 au.  However, using exactly the same input file but
specifying the Trouiller-Martins pseudopotentials (also distributed with
CPMD) I calculate a total energy of -85.349239 au.

Is this to be expected or do I have a whopper of an error in my input?

I've attached in input and output files for inspection.

Any comments, suggestions, or explanations of why these results are observed
would be greatly appreciated.


Jim
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From hutter at pci.unizh.ch  Tue Apr  6 09:12:28 2004
From: hutter at pci.unizh.ch (Juerg Hutter)
Date: Tue, 6 Apr 2004 09:12:28 +0200 (MEST)
Subject: [CPMD-list] Pseudopotentials and diferences in results
In-Reply-To: <000c01c41b79$42477ab0$0901a8c0@mmserver>
References: <000c01c41b79$42477ab0$0901a8c0@mmserver>
Message-ID: <Pine.A41.4.58.0404060908400.17066@zisp0303.unizh.ch>

Dear Jim

the problem is related to your input using MT pseudos
You probably want to use the Kleinman-Bylander form of
these pseudopotentials. However, not specifying anything
defaults in the current version to a Gauss-Hermite
integration using 0 points -> neglect of non-local part.

I suggest you use
*C_MT_BLYP_2 Kleinman-Bylander
 LMAX=P

for all elements with LMAX > S.
To get good numerical results you should also increase
the cutoff. 70-85 Ry for TM pseudos and 80-120 Ry
for the Goedecker pseudos.

regards

Juerg Hutter


----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Mon, 5 Apr 2004, Jim Kress wrote:

> I'm using CPMD v3.7.2 on a small Linux cluster and am a novice in the
> application of the CPMD code.   I am a Computational Chemist by education
> and experience with quite a bit of experience working with pcGAMESS and
> similar Quantum Chemistry codes.
>
> To familiarize myself with the CPMD code and its applications I have been
> performing some single molecule calculations.  I recently tried some
> calculations where I used different pseudopotentials.  I got some rather (to
> me) strange looking results, i.e., for my molecule of interest (using the
> Goedecker pseudopotentials distributed with CPMD) I calculated a total
> energy of -54.265019 au.  However, using exactly the same input file but
> specifying the Trouiller-Martins pseudopotentials (also distributed with
> CPMD) I calculate a total energy of -85.349239 au.
>
> Is this to be expected or do I have a whopper of an error in my input?
>
> I've attached in input and output files for inspection.
>
> Any comments, suggestions, or explanations of why these results are observed
> would be greatly appreciated.
>
>
> Jim
>


From miro at kasr.elf.stuba.sk  Mon Apr  5 12:14:41 2004
From: miro at kasr.elf.stuba.sk (Miroslav Capkovic)
Date: Mon, 5 Apr 2004 12:14:41 +0200 (CEST)
Subject: [CPMD-list] PGF90 64bit version / Opteron 64b / MALLOC / memory.F problem
Message-ID: <20040405120141.Y59475@pid.kasr.elf.stuba.sk>

Hello,

I have problemm running CPMD v. 3.7.2 (3.7.1 also) on 64b opteron
machine. Code fails with MPI User Abort message. The output file
claims that problem with memory allocation on each processor.

I have used both -DPOINTER8 and -DMALLOC8 defines on the mpif90
command line as it is in the my Makefile attachment. The probem in
the CPMD code fails in memory.F module, when malloc() returns negative
number. Because i'm not a fortran guru i have no idea what is a problem.




Thanx, Miro

------------------------------------- Makefile --------------------------

 ...



FFLAGS = -Mr8 -pc 64  -Msignextend  -DMALLOC8 -DPOINTER8
LFLAGS = -L $(LIBACMLDIR)  $(QMMM_LIBS)
CFLAGS =
CPP = /lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DMALLOC8 -DPOINTER8\
               -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET
NOOPT_FLAG =
CC = mpicc -O2 -Wall
FC = mpif90 -c -fast
LD = mpif90 -fast
AR =


 ...

-------------------------------------------------------------------------


From FB153746 at atil.cea.fr  Mon Apr  5 15:30:00 2004
From: FB153746 at atil.cea.fr (=?iso-8859-1?Q?BOUYER_Fr=E9d=E9ric_153746?=)
Date: Mon, 5 Apr 2004 15:30:00 +0200 
Subject: [CPMD-list] Cell optimization / symmetry
Message-ID: <601BA98F9E8C7645B7A0052ADBFCC714066EB779@atil.valrho.cea.fr>

Dear all,
 
Is the keyword CELL VECTORS (given in &SYSTEM) compatible with the STEEPEST
DESCENT CELL (given in &CPMD) ?
 
One more question : is the STEEPEST DESCENT CELL keyword works with SYMMETRY
?
 
Many thanks in advance for any reply about these keywords.
 
Regards
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From cur at zurich.ibm.com  Tue Apr  6 11:31:41 2004
From: cur at zurich.ibm.com (Alessandro Curioni)
Date: Tue, 6 Apr 2004 11:31:41 +0200
Subject: [CPMD-list] CPMD List and Varia
Message-ID: <OF8317E768.2299DD6C-ONC1256E6E.00324EC0-C1256E6E.0034575C@ch.ibm.com>




Dear User,

 in order to make the cpmd-list  quicker (and therefore more useful),
 I  ask you to use  only  the e-mail  address  you gave  when you
registered
 to  submit questions and/or answers to the list,

 All  mails that don't  come from registered  addresses (and are ~ 100 per
day)   are filtered out and require
 a specific approval from the list administrator, with consequent delay.

 If you have recently changed your e-mail address, please change it using
the list web interface at:
 http://www.cpmd.org/mailman/listinfo/cpmd-list/

I take this opportunity to announce that  during the next  weeks  the cpmd
hosting infrastructure will be upgraded,
together with the web site and just before the distribution of the new CPMD
version 3.9,  so that short interruptions
of the web services will be possible.

Best Regards,

Alessandro CURIONI
for  the CPMD Team.



From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Tue Apr  6 13:26:50 2004
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Tue, 6 Apr 2004 13:26:50 +0200 (CEST)
Subject: [CPMD-list] PGF90 64bit version / Opteron 64b / MALLOC / memory.F
 problem
In-Reply-To: <20040405120141.Y59475@pid.kasr.elf.stuba.sk>
Message-ID: <Pine.LNX.4.44.0404061325020.20155-100000@yello.theochem.ruhr-uni-bochum.de>

On Mon, 5 Apr 2004, Miroslav Capkovic wrote:

MC> 
MC> Hello,
MC> 
MC> I have problemm running CPMD v. 3.7.2 (3.7.1 also) on 64b opteron
MC> machine. Code fails with MPI User Abort message. The output file
MC> claims that problem with memory allocation on each processor.
MC> 
MC> I have used both -DPOINTER8 and -DMALLOC8 defines on the mpif90
MC> command line as it is in the my Makefile attachment. The probem in
MC> the CPMD code fails in memory.F module, when malloc() returns negative
MC> number. Because i'm not a fortran guru i have no idea what is a problem.

try without -DMALLOC8. works fine for me and others.
malloc with the x86_64 pgi compiler seems to be limited
to 2GB anyways.

axel kohlmeyer.

MC> 
MC> 
MC> 
MC> 
MC> Thanx, Miro
MC> 
MC> ------------------------------------- Makefile --------------------------
MC> 
MC>  ...
MC> 
MC> 
MC> 
MC> FFLAGS = -Mr8 -pc 64  -Msignextend  -DMALLOC8 -DPOINTER8
MC> LFLAGS = -L $(LIBACMLDIR)  $(QMMM_LIBS)
MC> CFLAGS =
MC> CPP = /lib/cpp -P -C -traditional
MC> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DMALLOC8 -DPOINTER8\
MC>                -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET
MC> NOOPT_FLAG =
MC> CC = mpicc -O2 -Wall
MC> FC = mpif90 -c -fast
MC> LD = mpif90 -fast
MC> AR =
MC> 
MC> 
MC>  ...
MC> 
MC> -------------------------------------------------------------------------
MC> _______________________________________________
MC> CPMD-list mailing list
MC> CPMD-list at cpmd.org
MC> http://www.cpmd.org/mailman/listinfo/cpmd-list
MC> 
MC> 

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.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/
=======================================================================




From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Tue Apr  6 14:57:20 2004
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Tue, 6 Apr 2004 14:57:20 +0200 (CEST)
Subject: [CPMD-list] Cell optimization / symmetry
In-Reply-To: <601BA98F9E8C7645B7A0052ADBFCC714066EB779@atil.valrho.cea.fr>
Message-ID: <Pine.LNX.4.44.0404061327200.20155-100000@yello.theochem.ruhr-uni-bochum.de>

On Mon, 5 Apr 2004, BOUYER Fr?d?ric 153746 wrote:


FB> Dear all,
FB>  
FB> Is the keyword CELL VECTORS (given in &SYSTEM) compatible with the STEEPEST
FB> DESCENT CELL (given in &CPMD) ?
FB>  
FB> One more question : is the STEEPEST DESCENT CELL keyword works with SYMMETRY
FB> ?
FB>  
FB> Many thanks in advance for any reply about these keywords.

dear frederic,

do you have any specific problems with those flags?

it 'should' work (i just tried it).
please note, using CELL VECTORS and SYMMETRY are
mutually exclusive (in fact the symmetry is implicitely
set to triclinic IBRAV=14).
 
also STEEPEST DESCEND CELL implicitely sets the symmetry 
to 14 unless ISOTROPIC CELL is also specified.

STEPEST DESCEND CELL has to be used with some care, as cpmd 
does not change the number of plane waves during the calculation, 
so the effective cutoff changes. you therefor have to make sure
that your stress tensor is converged with respect to the
cutoff (i.e. you have to use a rather large cutoff). the situation
is similar to performing constant pressure MD simulations,
which have been discussed before (CUTOFF, use of REFERENCE CELL, etc...
check out the mailing list archives). if you only want to 
optimize the lattice constant, performing a series of single
point calculations with different lattice constants,
is usually much faster and more reliable in that case.


hope this helps,

	axel kohlmeyer.

FB>  
FB> Regards
FB> 

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.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/
=======================================================================




From cpmd at kressworks.com  Tue Apr  6 17:40:43 2004
From: cpmd at kressworks.com (Jim Kress)
Date: Tue, 6 Apr 2004 11:40:43 -0400
Subject: [CPMD-list] Pseudopotentials and diferences in results
References: <000c01c41b79$42477ab0$0901a8c0@mmserver> <Pine.A41.4.58.0404060908400.17066@zisp0303.unizh.ch>
Message-ID: <000701c41bed$85b901f0$0901a8c0@mmserver>

Dear Dr. Hutter,

Thank you for your reply.

Should I also be using Kleinman-Bylander with the Goedecker
pseudopotentials?

Thanks for your help.

Jim


----- Original Message ----- 
From: "Juerg Hutter" <hutter at pci.unizh.ch>
To: "Jim Kress" <cpmd at kressworks.com>
Cc: <cpmd-list at cpmd.org>
Sent: Tuesday, April 06, 2004 3:12 AM
Subject: Re: [CPMD-list] Pseudopotentials and diferences in results


> Dear Jim
>
> the problem is related to your input using MT pseudos
> You probably want to use the Kleinman-Bylander form of
> these pseudopotentials. However, not specifying anything
> defaults in the current version to a Gauss-Hermite
> integration using 0 points -> neglect of non-local part.
>
> I suggest you use
> *C_MT_BLYP_2 Kleinman-Bylander
>  LMAX=P
>
> for all elements with LMAX > S.
> To get good numerical results you should also increase
> the cutoff. 70-85 Ry for TM pseudos and 80-120 Ry
> for the Goedecker pseudos.
>
> regards
>
> Juerg Hutter
>
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 1 635 4491
> Physical Chemistry Institute   FAX   : ++41 1 635 6838
> University of Zurich           E-mail: hutter at pci.unizh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
>
> On Mon, 5 Apr 2004, Jim Kress wrote:
>
> > I'm using CPMD v3.7.2 on a small Linux cluster and am a novice in the
> > application of the CPMD code.   I am a Computational Chemist by
education
> > and experience with quite a bit of experience working with pcGAMESS and
> > similar Quantum Chemistry codes.
> >
> > To familiarize myself with the CPMD code and its applications I have
been
> > performing some single molecule calculations.  I recently tried some
> > calculations where I used different pseudopotentials.  I got some rather
(to
> > me) strange looking results, i.e., for my molecule of interest (using
the
> > Goedecker pseudopotentials distributed with CPMD) I calculated a total
> > energy of -54.265019 au.  However, using exactly the same input file but
> > specifying the Trouiller-Martins pseudopotentials (also distributed with
> > CPMD) I calculate a total energy of -85.349239 au.
> >
> > Is this to be expected or do I have a whopper of an error in my input?
> >
> > I've attached in input and output files for inspection.
> >
> > Any comments, suggestions, or explanations of why these results are
observed
> > would be greatly appreciated.
> >
> >
> > Jim
> >
>




From hutter at pci.unizh.ch  Tue Apr  6 19:35:33 2004
From: hutter at pci.unizh.ch (Juerg Hutter)
Date: Tue, 6 Apr 2004 19:35:33 +0200 (MEST)
Subject: [CPMD-list] Pseudopotentials and diferences in results
In-Reply-To: <000701c41bed$85b901f0$0901a8c0@mmserver>
References: <000c01c41b79$42477ab0$0901a8c0@mmserver>
 <Pine.A41.4.58.0404060908400.17066@zisp0303.unizh.ch>
 <000701c41bed$85b901f0$0901a8c0@mmserver>
Message-ID: <Pine.A41.4.58.0404061934210.27314@zisp0303.unizh.ch>

On Tue, 6 Apr 2004, Jim Kress wrote:

> Dear Dr. Hutter,
>
> Thank you for your reply.
>
> Should I also be using Kleinman-Bylander with the Goedecker
> pseudopotentials?

Goedecker pseudopotentials are already in a fully non-local form.
There's no need to do the Kleinman-Bylander transform.
In fact the keyword would be ignored by CPMD.

regards

Juerg Hutter


>
> Thanks for your help.
>
> Jim
>
>
> ----- Original Message -----
> From: "Juerg Hutter" <hutter at pci.unizh.ch>
> To: "Jim Kress" <cpmd at kressworks.com>
> Cc: <cpmd-list at cpmd.org>
> Sent: Tuesday, April 06, 2004 3:12 AM
> Subject: Re: [CPMD-list] Pseudopotentials and diferences in results
>
>
> > Dear Jim
> >
> > the problem is related to your input using MT pseudos
> > You probably want to use the Kleinman-Bylander form of
> > these pseudopotentials. However, not specifying anything
> > defaults in the current version to a Gauss-Hermite
> > integration using 0 points -> neglect of non-local part.
> >
> > I suggest you use
> > *C_MT_BLYP_2 Kleinman-Bylander
> >  LMAX=P
> >
> > for all elements with LMAX > S.
> > To get good numerical results you should also increase
> > the cutoff. 70-85 Ry for TM pseudos and 80-120 Ry
> > for the Goedecker pseudos.
> >
> > regards
> >
> > Juerg Hutter
> >
> >
> > ----------------------------------------------------------
> > Juerg Hutter                   Phone : ++41 1 635 4491
> > Physical Chemistry Institute   FAX   : ++41 1 635 6838
> > University of Zurich           E-mail: hutter at pci.unizh.ch
> > Winterthurerstrasse 190
> > CH-8057 Zurich, Switzerland
> > ----------------------------------------------------------
> >
> >
> > On Mon, 5 Apr 2004, Jim Kress wrote:
> >
> > > I'm using CPMD v3.7.2 on a small Linux cluster and am a novice in the
> > > application of the CPMD code.   I am a Computational Chemist by
> education
> > > and experience with quite a bit of experience working with pcGAMESS and
> > > similar Quantum Chemistry codes.
> > >
> > > To familiarize myself with the CPMD code and its applications I have
> been
> > > performing some single molecule calculations.  I recently tried some
> > > calculations where I used different pseudopotentials.  I got some rather
> (to
> > > me) strange looking results, i.e., for my molecule of interest (using
> the
> > > Goedecker pseudopotentials distributed with CPMD) I calculated a total
> > > energy of -54.265019 au.  However, using exactly the same input file but
> > > specifying the Trouiller-Martins pseudopotentials (also distributed with
> > > CPMD) I calculate a total energy of -85.349239 au.
> > >
> > > Is this to be expected or do I have a whopper of an error in my input?
> > >
> > > I've attached in input and output files for inspection.
> > >
> > > Any comments, suggestions, or explanations of why these results are
> observed
> > > would be greatly appreciated.
> > >
> > >
> > > Jim
> > >
> >
>
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>


From g0306324 at nus.edu.sg  Wed Apr  7 04:34:47 2004
From: g0306324 at nus.edu.sg (Dai Ling)
Date: Wed, 7 Apr 2004 10:34:47 +0800
Subject: [CPMD-list] Segmentation fault for a molecular dynamics run
Message-ID: <16995C828ADE054BA57ABEC32E7B3F377B489B@MBXSRV26.stu.nus.edu.sg>

I met a problem when runing a molecular dynamics (CP) run with some benzene ring structures. There is some odd marks  as "NaNQ" in the output file as shown below. Then the running failed with "Segmentation fault". Who can help me to point out what goes wrong?
 
Thanks in advance!
 
Scott
 
Outpupt:
 
....
....
TOTAL INTEGRATED ELECTRONIC DENSITY
    IN G-SPACE =                                       292.000000
    IN R-SPACE =                                       292.000000
 (K+E1+L+N+X)           TOTAL ENERGY =         -370.10939613 A.U.
 (K)                  KINETIC ENERGY =          247.71353333 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =         -328.45005481 A.U.
 (S)                           ESELF =          352.39900035 A.U.
 (R)                             ESR =           17.54351703 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =         -214.10105210 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =           41.28274138 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =         -116.55456393 A.U.
          GRADIENT CORRECTION ENERGY =           -5.18331838 A.U.
 
       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM     DIS    TCPU
         1  3.11966   309.0    -370.10940    -369.96407    -366.84441    .000   48.41
 FILE ./TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
 FILE ./MOVIE EXISTS, NEW DATA WILL BE APPENDED
         2  4.88578   320.2    -371.88325    -371.73269    -366.84691    .000   49.49
         3  3.92472   319.0    -370.49747    -370.34748    -366.42276    .000   48.96
         4  4.22976   305.3    -371.13380    -370.99025    -366.76049    .000   52.20
         5  3.52748   288.6    -370.19907    -370.06334    -366.53586    .001   55.75
         6  3.28840   276.3    -369.96661    -369.83670    -366.54830    .001   54.76
         7  3.79151   269.8    -370.58147    -370.45460    -366.66309    .001   43.70
         8  3.77854   268.6    -370.52295    -370.39664    -366.61810    .001   43.22
         9  3.59004   273.2    -370.32378    -370.19530    -366.60527    .002   44.05
        10  3.48053   283.8    -370.23346    -370.09998    -366.61946    .002   43.19
      .......................
      .......................
       248  3.57992  1050.5    -370.66655    -370.17254    -366.59262    .270   42.99
       249  3.57719  1046.8    -370.66159    -370.16935    -366.59216    .269   41.47
       250  3.57912  1042.9    -370.66254    -370.17212    -366.59300    .269   38.90
       251  3.57836  1039.3    -370.65993    -370.17121    -366.59285    .268   43.86
       252  3.57595  1036.0    -370.65579    -370.16860    -366.59265    .267   42.58
       253  3.57593  1033.0    -370.65463    -370.16889    -366.59296    .267   40.59
       254  3.57641  1029.8    -370.65402    -370.16977    -366.59335    .266   44.35
       255  3.57504  1026.4    -370.65056    -370.16789    -366.59285    .266   44.05
       256  3.57670  1022.9    -370.65037    -370.16934    -366.59264    .265   43.99
       257  3.58117  1019.5    -370.65368    -370.17426    -366.59308    .265   44.41
       258    -NaNQ  1016.4****************************         -NaNQ    .265   42.87
       259     NaNQ   -NaNQ          NaNQ         -NaNQ         -NaNQ    .264   43.87
       260     NaNQ   -NaNQ          NaNQ         -NaNQ         -NaNQ    NaNQ   42.20
       261     NaNQ   -NaNQ          NaNQ         -NaNQ         -NaNQ    NaNQ   37.84
       262     NaNQ   -NaNQ          NaNQ         -NaNQ         -NaNQ    NaNQ   38.56
 


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Wed Apr  7 06:48:18 2004
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Wed, 7 Apr 2004 06:48:18 +0200 (CEST)
Subject: [CPMD-list] Segmentation fault for a molecular dynamics run
In-Reply-To: <16995C828ADE054BA57ABEC32E7B3F377B489B@MBXSRV26.stu.nus.edu.sg>
Message-ID: <Pine.LNX.4.44.0404070635410.26329-100000@yello.theochem.ruhr-uni-bochum.de>

On Wed, 7 Apr 2004, Dai Ling wrote:

DL> I met a problem when runing a molecular dynamics (CP) run with some benzene ring structures. There is some odd marks  as "NaNQ" in the output file as shown below. Then the running failed with "Segmentation fault". Who can help me to point out what goes wrong?
DL>  
DL> Thanks in advance!
DL>  
DL> Scott
DL>  
DL> Outpupt:
DL>  
DL> ....
DL> ....
DL> TOTAL INTEGRATED ELECTRONIC DENSITY
DL>     IN G-SPACE =                                       292.000000
DL>     IN R-SPACE =                                       292.000000
DL>  (K+E1+L+N+X)           TOTAL ENERGY =         -370.10939613 A.U.
DL>  (K)                  KINETIC ENERGY =          247.71353333 A.U.
DL>  (E1=A-S+R)     ELECTROSTATIC ENERGY =         -328.45005481 A.U.
DL>  (S)                           ESELF =          352.39900035 A.U.
DL>  (R)                             ESR =           17.54351703 A.U.
DL>  (L)    LOCAL PSEUDOPOTENTIAL ENERGY =         -214.10105210 A.U.
DL>  (N)      N-L PSEUDOPOTENTIAL ENERGY =           41.28274138 A.U.
DL>  (X)     EXCHANGE-CORRELATION ENERGY =         -116.55456393 A.U.
DL>           GRADIENT CORRECTION ENERGY =           -5.18331838 A.U.
DL>  
DL>        NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM     DIS    TCPU
DL>          1  3.11966   309.0    -370.10940    -369.96407    -366.84441    .000   48.41

DL>  FILE ./TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
DL>  FILE ./MOVIE EXISTS, NEW DATA WILL BE APPENDED
DL>          2  4.88578   320.2    -371.88325    -371.73269    -366.84691    .000   49.49

hmmmm, EKINC seems a bit high, and is fluctaing quite a bit.
also EHAM ist not the conserved quantity that is should be.
seems like are not very close to the BO-surface anymore 
(if ever) as you should be.

could you please post your input file, so that we can have
a better guess at the problem. my guess would be that you 
have a too large timestep or starte from a non-converged
wavefunction.

DL>          3  3.92472   319.0    -370.49747    -370.34748    -366.42276    .000   48.96
DL>          4  4.22976   305.3    -371.13380    -370.99025    -366.76049    .000   52.20
DL>          5  3.52748   288.6    -370.19907    -370.06334    -366.53586    .001   55.75
DL>          6  3.28840   276.3    -369.96661    -369.83670    -366.54830    .001   54.76
DL>          7  3.79151   269.8    -370.58147    -370.45460    -366.66309    .001   43.70
DL>          8  3.77854   268.6    -370.52295    -370.39664    -366.61810    .001   43.22
DL>          9  3.59004   273.2    -370.32378    -370.19530    -366.60527    .002   44.05
DL>         10  3.48053   283.8    -370.23346    -370.09998    -366.61946    .002   43.19
DL>       .......................
DL>       .......................
DL>        248  3.57992  1050.5    -370.66655    -370.17254    -366.59262    .270   42.99
DL>        249  3