From mailadmin at swnu.edu.cn Tue Sep 2 23:31:48 2003 From: mailadmin at swnu.edu.cn (=?gb2312?B?zvfKptPKvP63/s7xxvc=?=) Date: Tue, 2 Sep 2003 21:31:48 +0000 (BEIST) Subject: [CPMD-list] =?gb2312?Q?=C4=FA=B7=A2=B8=F8jiangdk@swnu.edu.cn=B5=C4=D3=CA=BC=FE=D3=C9=D3=DA=BA=AC=D3=D0=B2=A1=B6=BE=B1=BB=BE=DC=CA=D5!?= Message-ID: <20030902213148.4D07F62AEF@swnu.edu.cn> ??????jiangdk at swnu.edu.cn????????????????????????! ????????????Re: Thank you! ??????????W32/Sobig.f at MM From holomb at ukr.net Wed Sep 3 21:15:31 2003 From: holomb at ukr.net (R.Holomb) Date: Wed, 3 Sep 2003 21:15:31 +0200 Subject: [CPMD-list] Help calculate energy levels from wrong bonds of cluster Message-ID: <1048431006.20030903211531@ukr.net> Hello, dear cpmd users. I am new cpmd user Please I need to calculate energy levels from wrong atoms bonds of cluster Please if You know then help me. send me example inputs files for do this Many thanks!!! -- Best regards, R.Holomb mailto:holomb at ukr.net PhD st. Uzhgorod National University, Physical Department From gianni.cardini at unifi.it Fri Sep 5 16:10:42 2003 From: gianni.cardini at unifi.it (Gianni Cardini) Date: Fri, 05 Sep 2003 16:10:42 +0200 Subject: [CPMD-list] WANNIER Message-ID: <200309051610.42689.Gianni.Cardini@unifi.it> We were doing a Wannier Center calculation for a monoclinic crystals and we have found that the contents of IONS+CENTERS.xyz was looking quite strange (wrong bond distances). Looking at the code it seems to us that a routine PBC3 is called to report the IONS and the Wannier Centers in the Simulation Box, but that the routine PBC3 does not work for a monoclinic structure. Are we wright? Thank you Gianni PS This both with 3.7.1 and 3.7.2 -- Prof. Gianni Cardini Dipartimento di Chimica Universita' di Firenze tel: +39 055 4573072 URL: http://www.chim.unifi.it/~cardini From gianni.cardini at unifi.it Mon Sep 8 09:37:31 2003 From: gianni.cardini at unifi.it (Gianni Cardini) Date: Mon, 08 Sep 2003 09:37:31 +0200 Subject: [CPMD-list] WANNIER Message-ID: <200309080937.31375.Gianni.Cardini@unifi.it> The problem we reported in our previous mail does not appear if we took the second set in IONS+CENTERS.xyz that looks perfect. Best regards Gianni -- Prof. Gianni Cardini Dipartimento di Chimica Universita' di Firenze tel: +39 055 4573072 URL: http://www.chim.unifi.it/~cardini From adrainzhou at yahoo.com.cn Mon Sep 8 10:09:23 2003 From: adrainzhou at yahoo.com.cn (=?gb2312?q?Adrain=20Zhou?=) Date: Mon, 8 Sep 2003 16:09:23 +0800 (CST) Subject: [CPMD-list] Thermostat! Message-ID: <20030908080923.4544.qmail@web15312.mail.bjs.yahoo.com> Dear all, I want to perform some calculations on energetic atoms or molecule incident on substrate with surface option. I just want to keep the four middle layers of the substrate in a constant temperature. but it seems the Nose thermostat is applied to the whole system. Can anyone tell me how to make some changes on the code? Many thanks in advance! Regards, Zhou --------------------------------- Do You Yahoo!? ????????????????????????[??????????????]??????????????????????????+???????????????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030908/383bc42e/attachment.html From klug at snu.ac.kr Wed Sep 10 12:23:42 2003 From: klug at snu.ac.kr (Yeohoon Yoon) Date: Wed, 10 Sep 2003 19:23:42 +0900 Subject: [CPMD-list] About RASTART file format Message-ID: <3F5EFBAE.000005.01540@blitz> Dear CPMDer, At first I'd like to thank you all for helping me through former Q&A. It's my first mail to CPMD-list. As you know, RESTART file is saved as binary. But I want to change it to ASCII and vice versa, because I use several machines of different architecture, for example COMPAQ, IBM, and LINUX machine. Please help me with any comments. Thank you in advance. Regard, Yeohoon Yoon ====================================== Yeohoon Yoon PhD. Candidate School of Chemistry, Seoul National University San56-1, Shillim-dong, Gwanak-gu, Seoul, Korea 151-742 Tel : ++82 2 879 2721 E-mail : klug at snu.ac.kr ====================================== From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Sep 10 13:56:25 2003 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 10 Sep 2003 13:56:25 +0200 Subject: [CPMD-list] About RASTART file format In-Reply-To: Your message of "Wed, 10 Sep 2003 19:23:42 +0900." <3F5EFBAE.000005.01540@blitz> Message-ID: <200309101156.h8ABuPL26400@yello.theochem.ruhr-uni-bochum.de> >>> "YY" == Yeohoon Yoon writes: YY> Dear CPMDer, YY> At first I'd like to thank you all for helping me through former Q&A. YY> It's my first mail to CPMD-list. YY> As you know, RESTART file is saved as binary. YY> But I want to change it to ASCII and vice versa, because I use several YY> machines YY> of different architecture, for example COMPAQ, IBM, and LINUX machine. YY> Please help me with any comments. hi, you may not need to do that. let's say you decide to use big-endian binary encoding (this is what e.g. ibm, sun and sgi machines do natively, iirc). with compaq machines there is a compiler flag, -convert, which you could set to big_endian (we only have here linuxalpha, but the compaq compiler should be basically the same). on a linux pc you can use the use the -Mbyteswapio or the -byteswapio flag, if you have the PGI compiler. for the intel compiler (ifc/efc) you simply set the environment variable F_UFMTENDIA to big (i.e. 'export F_UFMTENDIA=big' if you are in a bourne/korn shell and 'setenv F_UFMTENDIA big' if are in a (t)csh) check your compiler documentation for more details (search for endian). hope this helps, axel. YY> Thank you in advance. YY> Regard, YY> Yeohoon Yoon YY> ====================================== YY> Yeohoon Yoon YY> PhD. Candidate YY> School of Chemistry, Seoul National University YY> San56-1, Shillim-dong, Gwanak-gu, YY> Seoul, Korea 151-742 YY> Tel : ++82 2 879 2721 E-mail : klug at snu.ac.kr YY> ====================================== YY> _______________________________________________ YY> CPMD-list mailing list YY> CPMD-list at cpmd.org YY> 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 axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Sep 10 15:29:18 2003 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 10 Sep 2003 15:29:18 +0200 Subject: [CPMD-list] About RASTART file format In-Reply-To: <200309101156.h8ABuPL26400@yello.theochem.ruhr-uni-bochum.de> Message-ID: <200309101329.h8ADTIB29724@yello.theochem.ruhr-uni-bochum.de> On Wed, 10 Sep 2003 13:56:25 +0200 "Axel Kohlmeyer" wrote: > > on a linux pc you can use the use the -Mbyteswapio or > the -byteswapio flag, if you have the PGI compiler. > for the intel compiler (ifc/efc) you simply set the environment > variable F_UFMTENDIA to big (i.e. 'export F_UFMTENDIA=big' if you are in > a bourne/korn shell and 'setenv F_UFMTENDIA big' if are in a (t)csh) correction. the name of the variable is: F_UFMTENDIAN a. > > check your compiler documentation for more details (search for endian). > > hope this helps, > axel. > > YY> Thank you in advance. > > YY> Regard, > YY> Yeohoon Yoon > YY> ====================================== > YY> Yeohoon Yoon > YY> PhD. Candidate > YY> School of Chemistry, Seoul National University > YY> San56-1, Shillim-dong, Gwanak-gu, > YY> Seoul, Korea 151-742 > YY> Tel : ++82 2 879 2721 E-mail : klug at snu.ac.kr > YY> ====================================== > YY> _______________________________________________ > YY> CPMD-list mailing list > YY> CPMD-list at cpmd.org > YY> 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. > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > 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 ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From adrainzhou at yahoo.com.cn Wed Sep 10 19:53:24 2003 From: adrainzhou at yahoo.com.cn (=?gb2312?q?Adrain=20Zhou?=) Date: Thu, 11 Sep 2003 01:53:24 +0800 (CST) Subject: [CPMD-list] Convergence Problem with USPP! Message-ID: <20030910175324.51977.qmail@web15303.mail.bjs.yahoo.com> Dear all, I downloaded the pseudopotential of Scandium from Vanderbilt page. I just performed a single atom or dimer calculation to check this USPP. I use PCG to optimize the wavefunction. But even for a single atom, the convergence is very slow. The total energy sometimes suddenly increase and sometimes decrease for both LSD and LDA calculation. I don't know why. It should not be the problem of a small ECUTOFF because I have also tried a larger one. The input file is as follows, &CPMD OPTIMIZE WAVEFUNCTION rESTART WAVEFUNCTION COORDINATES LATEST LSD PCG CONVERGENCE 1.D-5 1.D-4 MAXSTEP 80 &END &DFT NEWCODE FUNCTIONAL BP GC-CUTOFF 5.D-5 &END &SYSTEM ANGSTROM SYMMETRY 8 CELL 10.0 1.0 1.0 0 0 0 CUTOFF 30.0 &END &ATOMS *021-Sc-gpw-nsp-campos.uspp NEWF BINARY LMAX=D 1 0.000 0.000 0.0000 &END The CPMD output is as follows, 4 3.403E-02 8.916E-03 -45.602951 -7.321E-01 7.30 5 2.888E-02 6.970E-03 -45.974281 -3.713E-01 5.85 6 2.762E-02 5.491E-03 -46.177619 -2.033E-01 6.92 7 2.367E-02 4.301E-03 -46.328164 -1.505E-01 7.35 8 2.352E-02 3.909E-03 -46.437055 -1.089E-01 8.48 9 2.763E-02 6.736E-03 -46.412699 2.436E-02 7.35 10 7.245E-02 1.144E-02 -46.202682 2.100E-01 6.79 11 9.437E-02 1.393E-02 -45.993694 2.090E-01 7.83 12 9.629E-02 1.406E-02 -45.910707 8.299E-02 6.77 13 8.807E-02 1.296E-02 -45.920446 -9.740E-03 6.67 14 9.071E-02 1.080E-02 -45.966492 -4.605E-02 6.83 15 9.638E-02 8.175E-03 -45.980198 -1.371E-02 6.31 16 9.359E-02 6.555E-03 -45.897131 8.307E-02 7.77 17 8.267E-02 6.863E-03 -45.745599 1.515E-01 6.88 18 6.752E-02 7.745E-03 -45.585839 1.598E-01 7.13 19 5.158E-02 8.487E-03 -45.457233 1.286E-01 7.51 20 3.854E-02 8.974E-03 -45.372361 8.487E-02 5.96 21 4.417E-02 9.255E-03 -45.326675 4.569E-02 6.59 22 4.827E-02 9.397E-03 -45.309583 1.709E-02 5.98 23 5.110E-02 9.451E-03 -45.310703 -1.120E-03 7.55 24 5.369E-02 9.454E-03 -45.325597 -1.489E-02 5.47 Could anyone tell me what's wrong with it? Many thanks! Regards, Zhou --------------------------------- Do You Yahoo!? ????????????????????????[??????????????]??????????????????????????+???????????????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030911/23cbe14b/attachment.html From Ari.P.Seitsonen at iki.fi Wed Sep 10 22:41:20 2003 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Wed, 10 Sep 2003 22:41:20 +0200 Subject: [CPMD-list] Convergence Problem with USPP! In-Reply-To: <20030910175324.51977.qmail@web15303.mail.bjs.yahoo.com> (message from =?gb2312?q?Adrain=20Zhou?= on Thu, 11 Sep 2003 01:53:24 +0800 (CST)) References: <20030910175324.51977.qmail@web15303.mail.bjs.yahoo.com> Message-ID: <200309102041.h8AKfKI25451@magadino.cscs.ch> Dear Zhou, Since you haven't specified the multiplicity of your system it will use SINGLET (even number of electrons) or DOUBLET (odd number of electrons). Is this the correct multiplicity? Greetings from Schloss Ringberg/Bavaria, apsi > I downloaded the pseudopotential of Scandium from Vanderbilt page. I just performed a single atom or dimer calculation to check this USPP. I use PCG to optimize the wavefunction. But even for a single atom, the convergence is very slow. The total energy sometimes suddenly increase and sometimes decrease for both LSD and LDA calculation. I don't know why. It should not be the problem of a small ECUTOFF because I have also tried a larger one. The input file is as follows, > > &CPMD > OPTIMIZE WAVEFUNCTION > rESTART WAVEFUNCTION COORDINATES LATEST > LSD > PCG > CONVERGENCE > 1.D-5 1.D-4 > MAXSTEP > 80 > &END > &DFT > NEWCODE > FUNCTIONAL BP > GC-CUTOFF > 5.D-5 > &END > &SYSTEM > ANGSTROM > SYMMETRY > 8 > CELL > 10.0 1.0 1.0 0 0 0 > CUTOFF > 30.0 > &END > &ATOMS > *021-Sc-gpw-nsp-campos.uspp NEWF BINARY > LMAX=D > 1 > 0.000 0.000 0.0000 > &END > > > The CPMD output is as follows, > > 4 3.403E-02 8.916E-03 -45.602951 -7.321E-01 7.30 > 5 2.888E-02 6.970E-03 -45.974281 -3.713E-01 5.85 > 6 2.762E-02 5.491E-03 -46.177619 -2.033E-01 6.92 > 7 2.367E-02 4.301E-03 -46.328164 -1.505E-01 7.35 > 8 2.352E-02 3.909E-03 -46.437055 -1.089E-01 8.48 > 9 2.763E-02 6.736E-03 -46.412699 2.436E-02 7.35 > 10 7.245E-02 1.144E-02 -46.202682 2.100E-01 6.79 > 11 9.437E-02 1.393E-02 -45.993694 2.090E-01 7.83 > 12 9.629E-02 1.406E-02 -45.910707 8.299E-02 6.77 > 13 8.807E-02 1.296E-02 -45.920446 -9.740E-03 6.67 > 14 9.071E-02 1.080E-02 -45.966492 -4.605E-02 6.83 > 15 9.638E-02 8.175E-03 -45.980198 -1.371E-02 6.31 > 16 9.359E-02 6.555E-03 -45.897131 8.307E-02 7.77 > 17 8.267E-02 6.863E-03 -45.745599 1.515E-01 6.88 > 18 6.752E-02 7.745E-03 -45.585839 1.598E-01 7.13 > 19 5.158E-02 8.487E-03 -45.457233 1.286E-01 7.51 > 20 3.854E-02 8.974E-03 -45.372361 8.487E-02 5.96 > 21 4.417E-02 9.255E-03 -45.326675 4.569E-02 6.59 > 22 4.827E-02 9.397E-03 -45.309583 1.709E-02 5.98 > 23 5.110E-02 9.451E-03 -45.310703 -1.120E-03 7.55 > 24 5.369E-02 9.454E-03 -45.325597 -1.489E-02 5.47 > > > Could anyone tell me what's wrong with it? Many thanks! > > Regards, > Zhou > > > > > --------------------------------- > Do You Yahoo!? > ????????????????????????[??????????????]??????????????????????????+???????????????????? > --0-1727982049-1063216404=:51244 > Content-Type: text/html; charset=gb2312 > Content-Transfer-Encoding: 8bit > >
Dear all,
>
 
>
I downloaded the pseudopotential of Scandium from Vanderbilt page. I just performed a single atom or dimer calculation to check this USPP. I use PCG to optimize the wavefunction. But even for a single atom, the convergence is very slow.  The total energy sometimes suddenly increase and sometimes decrease for both LSD and LDA calculation. I don't know why. It should not be the problem of a small ECUTOFF because I have also tried a larger one. The input file is as follows,
>
 
>
&CPMD
  OPTIMIZE WAVEFUNCTION
  rESTART WAVEFUNCTION COORDINATES LATEST
  LSD
  PCG
  CONVERGENCE
  1.D-5  1.D-4
  MAXSTEP
  80
&END
>
&DFT
  NEWCODE
  FUNCTIONAL BP
  GC-CUTOFF
  5.D-5
&END
>
&SYSTEM
  ANGSTROM
  SYMMETRY
  8
  CELL
  10.0 1.0  1.0  0  0  0
  CUTOFF
  30.0
&END
>
&ATOMS
*021-Sc-gpw-nsp-campos.uspp NEWF BINARY
   LMAX=D
   1
  0.000  0.000  0.0000
&END
>
 
>
The CPMD output is as follows,
>
 
>
  4  3.403E-02   8.916E-03     -45.602951   -7.321E-01      7.30
   5  2.888E-02   6.970E-03     -45.974281   -3.713E-01      5.85
   6  2.762E-02   5.491E-03     -46.177619   -2.033E-01      6.92
   7  2.367E-02   4.301E-03     -46.328164   -1.505E-01      7.35
   8  2.352E-02   3.909E-03     -46.437055   -1.089E-01      8.48
   9  2.763E-02   6.736E-03     -46.412699    2.436E-02      7.35
  10  7.245E-02   1.144E-02     -46.202682 &! nb! > sp;  > 2.100E-01      6.79
  11  9.437E-02   1.393E-02     -45.993694    2.090E-01      7.83
  12  9.629E-02   1.406E-02     -45.910707    8.299E-02      6.77
  13  8.807E-02   1.296E-02     -45.920446   -9.740E-03      6.67
  14  9.071E-02   1.080E-02     -45.966492   -4.605E-02      6.83
  15  9.638E-02   8.175E-03     -45.980198   -1.371E-02      6.31
  16  9.359E-02   6.555E-03     -45.897131    8.307E-02      7.77
  17  8.267E-02   > 6.863E-03     -45.745599    1.515E-01      6.88
  18  6.752E-02   7.745E-03     -45.585839    1.598E-01      7.13
  19  5.158E-02   8.487E-03     -45.457233    1.286E-01      7.51
  20  3.854E-02   8.974E-03     -45.372361    8.487E-02      5.96
  21  4.417E-02   9.255E-03     -45.326675    4.569E-02      6.59
  22  4.827E-02   9.397E-03     -45.309583    1.709E-02      5.98
  23  5.110E-02   9.451E-03     -45.310703   -1.120E-03    &! nb! > sp; > 7.55
  24  5.369E-02   9.454E-03     -45.325597   -1.489E-02      5.47
>
 
>
>
Could anyone tell me what's wrong with it? Many thanks!
>
 
>
Regards,
>
Zhou


Do You Yahoo!?
> ????????????????????????[??????????????]??????????????????????????+???????????????????? > --0-1727982049-1063216404=:51244-- > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Sep 15 17:16:48 2003 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 15 Sep 2003 17:16:48 +0200 Subject: [CPMD-list] bug in optimized libatlas.a for pentium-II/pentium-IV Message-ID: <200309151516.h8FFGm517318@yello.theochem.ruhr-uni-bochum.de> hi everybody! those who have recently downloaded the 'unified' optimized BLAS/LAPACK/ATLAS libraries from http:/www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#atlas should note, that there seems to be problem in the pentium-II pentium-IV libraries (thanks to jim kress for pointing this out to me). upon linking, you may get an error like: ./libatlas.a(cwrappers.o): In function xerbla_': cwrappers.o(.text+0x70): multiple definition of xerbla_' ./libatlas.a(xerbla.o)(.text+0x0): first defined here /usr/bin/ld: Warning: size of symbol xerbla_' changed from 97 to 99 in ./libatlas.a(cwrappers.o) ./libatlas.a(xerbla.o): In function xerbla_': xerbla.o(.text+0xe): undefined reference to s_wsfe' xerbla.o(.text+0x29): undefined reference to do_fio' xerbla.o(.text+0x44): undefined reference to do_fio' xerbla.o(.text+0x49): undefined reference to e_wsfe' xerbla.o(.text+0x5d): undefined reference to s_stop' make: *** [cpmd.x] Error 2 to correct this, please issue the command: ar dvs libatlas_p2.a xerbla.o or ar dvs libatlas_p4.a xerbla.o or ar dvs libatlas.a xerbla.o the amd athlon version is not affected, AFAICT. i also have replaced the files that are available for download with the corrected versions. please let me know, if there are still problems. sorry for the screw-up, axel kohlmeyer. -- ======================================================================= 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 cpmd at kressworks.com Mon Sep 15 16:35:45 2003 From: cpmd at kressworks.com (CPMD) Date: Mon, 15 Sep 2003 14:35:45 +0000 Subject: [CPMD-list] MD of a single molecule Message-ID: <200309151435.45460.cpmd@kressworks.com> I'm just starting to use CPMD and would like to apply it to a single molecule. I've looked through the examples provided with CPMD as well as the exercises from the 2002 lectures. I've also read the manual and the "General Introduction" paper by Marx and Hutter. My question is this, what is the preferred method for doing single molecules in CPMD? Is it necessary to use the 'Isolated Molecule' keyword? Are there any pitfalls I need to avoid in doing CP MD or FE MD on a single molecule? Are there any parameter choices I must use or must avoid? Are there any tutorials I could use? Any sample input files? Any information anyone on the list can provide on these questions (or others I should have asked) would be appreciated. I will summarize all responses back to the list. Thanks. Jim From cdy2000 at vip.sina.com Tue Sep 16 13:23:00 2003 From: cdy2000 at vip.sina.com (cdy2000 at vip.sina.com) Date: Tue, 16 Sep 2003 19:23:00 +0800 Subject: [CPMD-list] (no subject) Message-ID: <20030916112300.5500.qmail@vip.sina.com.cn> Hello, everybody I want to calculate the bulk modulus by CPMD, using the keyword DENSITY CUTOFF NUMBER, the erroe info is: CPU TIME FOR INITIALIZATION: 8.24 SECONDS RORTHO:DIFGAM= nan ITER = 31 > 30 MAXIMUM NUMBER OF ITERATIONS EXCEEDED STOPGM! STACK OF MAIN CALLS: STOPGM! CALL FORCEDR STOPGM! CALL POSUPA STOPGM! CALL RORTOG PROGRAM STOPS IN SUBROUTINE RORTOG| How to solve the problem? Thanks for any help Sincerely Cao Dayong ______________________________________ =================================================================== From Ari.P.Seitsonen at iki.fi Tue Sep 16 14:47:42 2003 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Tue, 16 Sep 2003 14:47:42 +0200 Subject: [CPMD-list] (no subject) In-Reply-To: <20030916112300.5500.qmail@vip.sina.com.cn> (cdy2000@vip.sina.com) References: <20030916112300.5500.qmail@vip.sina.com.cn> Message-ID: <200309161247.h8GClgG02228@magadino.cscs.ch> Dear Cao, With this amount of information it's impossible to guess what the problem might be, you should at least send the input. However since there's "nan" in your output there's something serious wrong in your calculation, probably in the input; please check it once more and if you don't find anything, you might send the input to the mailing list. Greetings from Sardinia, apsi > I want to calculate the bulk modulus by CPMD, using the keyword DENSITY CUTOFF NUMBER, the erroe info is: > CPU TIME FOR INITIALIZATION: 8.24 SECONDS > RORTHO:DIFGAM= nan ITER = 31 > 30 > MAXIMUM NUMBER OF ITERATIONS EXCEEDED > STOPGM! STACK OF MAIN CALLS: > STOPGM! CALL FORCEDR > STOPGM! CALL POSUPA > STOPGM! CALL RORTOG > > > PROGRAM STOPS IN SUBROUTINE RORTOG| > > How to solve the problem? > > Thanks for any help > > Sincerely Cao Dayong > > ______________________________________ > > =================================================================== > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Fri Sep 19 12:47:32 2003 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Fri, 19 Sep 2003 12:47:32 +0200 Subject: [CPMD-list] postdoctoral position opening in bochum Message-ID: <200309191047.h8JAlWv31752@yello.theochem.ruhr-uni-bochum.de> ============================================================== POSTDOCTORAL POSITION: Surface Science at Extreme Conditions Theoretical Chemistry, Ruhr-Universitaet Bochum, Germany ============================================================== Applications are invited for a research associate position. The preferred starting date would be December 2003. The ideal candidate would have significant experience in electronic structure theory, DFT/MD calculations, surface science, and heterogeneous catalysis. She or he would work primarily on using dynamical (Car-Parrinello) electronic structure methods in order to understand the complex processes involved in chemical reactions occurring at surfaces in contact with dense/hot water. In addition, he/she can also be involved in other challenging research projects including both method development and large-scale applications. Information on the techniques used and developed are accessible via . The Theoretical Chemistry Group at RUB offers an exciting interdisciplinary environment with excellent working conditions (including several in house parallel platforms and a 500 GFlop/s SCI machine). Candidates should send a detailed resume including an outline of their research achievements and interests as well as contact information for academic references as one pdf/ps file to . Consideration of candidates will begin immediately and continue until the position is filled. The University particularly welcomes applications from women. Professor Dominik Marx Lehrstuhl fuer Theoretische Chemie Phone : ++49 234 322 6485 Ruhr-Universitaet Bochum Fax : ++49 234 321 4045 44780 Bochum office at theochem.ruhr-uni-bochum.de Germany http://www.theochem.ruhr-uni-bochum.de/ ======================================================================= -- ======================================================================= 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 xliu at student.dlut.edu.cn Sat Sep 20 18:59:12 2003 From: xliu at student.dlut.edu.cn (Xin, Liu) Date: Sun, 21 Sep 2003 0:59:12 +0800 Subject: [CPMD-list] compile on RS6K workstation Message-ID: <20030920165641.7F3091BEB58@maila.dlut.edu.cn> Hello, all! When I tried to compile CPMD v3.7.2 on an IBM RS6K workstation, I found the following errors: ld: 0711-317 ERROR: Undefined symbol: .dgelss ld: 0711-317 ERROR: Undefined symbol: .dsyev ld: 0711-317 ERROR: Undefined symbol: .zheev ld: 0711-317 ERROR: Undefined symbol: .zheevx ld: 0711-317 ERROR: Undefined symbol: .dsyevx ld: 0711-317 ERROR: Undefined symbol: .zhegv ld: 0711-317 ERROR: Undefined symbol: .dstev ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain more information. make: 1254-004 The error code from the last command is 8. I already linked the code with essl and atlas. I am wondering how i can solve these errors. Any comments from you will be appreciated! Sincerely yours ????????????????Xin, Liu ????????????????xliu at student.dlut.edu.cn ????????????????????2003-09-21 From edulsa at quimica.ufpr.br Fri Sep 19 13:25:54 2003 From: edulsa at quimica.ufpr.br (Eduardo) Date: Fri, 19 Sep 2003 08:25:54 -0300 Subject: [CPMD-list] problems to run test Message-ID: <3F6AE7C2.90201@quimica.ufpr.br> Sirs I am a beginner on cpmd, so, after to compile the 3.7.0 version (thanks to all who help me, specially to Axel) and read the manual, I ran some tests. The first one (extracted from the manual) is described above: ###################################################################### ! Wavefunction optimization using default setting ! &CPMD OPTIMIZE WAVEFUNCTION &END &SYSTEM SYMMETRY 1 CELL 10.2612 1.0 1.0 0.0 0.0 0.0 CUTOFF 13. &END &ATOMS *SI_SGS KLEINMAN-BYLANDER LMAX=P 8 0.00000 0.00000 0.00000 1 0.00000 5.13000 5.13000 1 5.13000 0.00000 5.13000 1 5.13000 5.13000 0.00000 1 2.56500 2.56500 2.56500 1 2.56500 7.69500 7.69500 1 7.69500 2.56500 7.69500 1 7.69500 7.69500 2.56500 1 &END I submitted it typing: ./cpmd.x teste.dat PPLIBNEW > teste.out and got the output: ################################################################## PROGRAM CPMD STARTED AT: Wed Sep 17 17:24:25 2003 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.7.0 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 6 2003 -- 15:54:39 *** THE INPUT FILE IS: teste.dat THIS JOB RUNS ON: THE CURRENT DIRECTORY IS: /home/matter/ribas THE TEMPORARY DIRECTORY IS: /home/matter/ribas THE PROCESS ID IS: 20865 THE JOB WAS SUBMITTED BY: ribas SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 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 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 1592 kBYTES *** RECPNEW| ECPFILE NOT FOUND ./SI_SGS ################################################################################################# I tried others variations (./PPLIBNEW or PPLIBNEW/SI_SGS): the results are similar. Could please, advise me to fix this problem? Thank you a lot in advance yours Eduardo -- Eduardo Lemos de Sa - edulsa at quimica.ufpr.br Dep. Quimica - Universidade Federal do Parana Curitiba - PR - Brazil Box: 19081 - Zip: 81531-990 - Phone: +55(41)361-3300 From edulsa at quimica.ufpr.br Mon Sep 22 16:54:12 2003 From: edulsa at quimica.ufpr.br (Eduardo) Date: Mon, 22 Sep 2003 11:54:12 -0300 Subject: [CPMD-list] problems to run input examples Message-ID: <3F6F0D14.9080300@quimica.ufpr.br> Sirs I am a beginner on cpmd, so, after to compile the 3.7.0 version (thanks to all who help me, specially to Axel) and read the manual, I ran some tests. The first one (extracted from the manual) is described above: ###################################################################### ! Wavefunction optimization using default setting ! &CPMD OPTIMIZE WAVEFUNCTION &END &SYSTEM SYMMETRY 1 CELL 10.2612 1.0 1.0 0.0 0.0 0.0 CUTOFF 13. &END &ATOMS *SI_SGS KLEINMAN-BYLANDER LMAX=P 8 0.00000 0.00000 0.00000 1 0.00000 5.13000 5.13000 1 5.13000 0.00000 5.13000 1 5.13000 5.13000 0.00000 1 2.56500 2.56500 2.56500 1 2.56500 7.69500 7.69500 1 7.69500 2.56500 7.69500 1 7.69500 7.69500 2.56500 1 &END I submitted it typing: ./cpmd.x teste.dat PPLIBNEW > teste.out and got the output: ################################################################## PROGRAM CPMD STARTED AT: Wed Sep 17 17:24:25 2003 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.7.0 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 6 2003 -- 15:54:39 *** THE INPUT FILE IS: teste.dat THIS JOB RUNS ON: THE CURRENT DIRECTORY IS: /home/matter/ribas THE TEMPORARY DIRECTORY IS: /home/matter/ribas THE PROCESS ID IS: 20865 THE JOB WAS SUBMITTED BY: ribas SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 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 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 1592 kBYTES *** RECPNEW| ECPFILE NOT FOUND ./SI_SGS ################################################################################################# I tried others variations (./PPLIBNEW or PPLIBNEW/SI_SGS): the results are similar. Could please, advise me to fix this problem? Thank you a lot in advance yours Eduardo -- Eduardo Lemos de Sa - edulsa at quimica.ufpr.br Dep. Quimica - Universidade Federal do Parana Curitiba - PR - Brazil Box: 19081 - Zip: 81531-990 - Phone: +55(41)361-3300 From edulsa at quimica.ufpr.br Sat Sep 20 16:50:31 2003 From: edulsa at quimica.ufpr.br (Eduardo) Date: Sat, 20 Sep 2003 11:50:31 -0300 Subject: [CPMD-list] problems to run examples Message-ID: <3F6C6937.3040700@quimica.ufpr.br> Sirs I am a beginner on cpmd, so, after to compile the 3.7.0 version (thanks to all who help me, specially to Axel) and read the manual, I ran some tests. The first one (extracted from the manual) is described above: ###################################################################### ! Wavefunction optimization using default setting ! &CPMD OPTIMIZE WAVEFUNCTION &END &SYSTEM SYMMETRY 1 CELL 10.2612 1.0 1.0 0.0 0.0 0.0 CUTOFF 13. &END &ATOMS *SI_SGS KLEINMAN-BYLANDER LMAX=P 8 0.00000 0.00000 0.00000 1 0.00000 5.13000 5.13000 1 5.13000 0.00000 5.13000 1 5.13000 5.13000 0.00000 1 2.56500 2.56500 2.56500 1 2.56500 7.69500 7.69500 1 7.69500 2.56500 7.69500 1 7.69500 7.69500 2.56500 1 &END I submitted it typing: ./cpmd.x teste.dat PPLIBNEW > teste.out and got the output: ################################################################## PROGRAM CPMD STARTED AT: Wed Sep 17 17:24:25 2003 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.7.0 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 6 2003 -- 15:54:39 *** THE INPUT FILE IS: teste.dat THIS JOB RUNS ON: THE CURRENT DIRECTORY IS: /home/matter/ribas THE TEMPORARY DIRECTORY IS: /home/matter/ribas THE PROCESS ID IS: 20865 THE JOB WAS SUBMITTED BY: ribas SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 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 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 1592 kBYTES *** RECPNEW| ECPFILE NOT FOUND ./SI_SGS ################################################################################################# I tried others variations (./PPLIBNEW or PPLIBNEW/SI_SGS): the results are similar. Could please, advise me to fix this problem? Thank you a lot in advance yours Eduardo -- Eduardo Lemos de Sa - edulsa at quimica.ufpr.br Dep. Quimica - Universidade Federal do Parana Curitiba - PR - Brazil Box: 19081 - Zip: 81531-990 - Phone: +55(41)361-3300 From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Sep 22 19:39:10 2003 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 22 Sep 2003 19:39:10 +0200 Subject: [CPMD-list] problems to run test In-Reply-To: <3F6AE7C2.90201@quimica.ufpr.br> Message-ID: <200309221739.h8MHdAn14767@yello.theochem.ruhr-uni-bochum.de> On Fri, 19 Sep 2003 08:25:54 -0300 Eduardo wrote: > Sirs > > I am a beginner on cpmd, so, after to compile the 3.7.0 version > (thanks to all who help me, specially to Axel) and read the manual, I > ran some tests. The first one (extracted from the manual) is described > above: > > ###################################################################### [...] > > > RECPNEW| ECPFILE NOT FOUND ./SI_SGS > > ################################################################################################# > > > > I tried others variations (./PPLIBNEW or PPLIBNEW/SI_SGS): the results are similar. > Could please, advise me to fix this problem? > hello eduardo, stupid question: does the directory PPLIBNEW really exist as a subdirectory of your working directory? ...and is it readable? if yes, there are two other methods you can try to access the pseudopotential files: - copy the file SI_SGS into your working directory _or_ - set PP_LIBRARY_PATH to the _full_ path of your pseudopotential directory (e.g. by export PP_LIBRARY_PATH=/home/eduardo/cpmd/PPLIBNEW or setenv PP_LIBRARY_PATH /home/eduardo/cpmd/PPLIBNEW) and start the cpmd job with './cpmd.x teste.dat' in the first case you can also try './cpmd.x teste.dat .' hope this helps, axel kohlmeyer. > Thank you a lot in advance > > yours > > > Eduardo > > > > > > -- > Eduardo Lemos de Sa - edulsa at quimica.ufpr.br > Dep. Quimica - Universidade Federal do Parana > Curitiba - PR - Brazil > Box: 19081 - Zip: 81531-990 - Phone: +55(41)361-3300 > > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > 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 ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From yliu252 at uwo.ca Fri Sep 19 23:25:30 2003 From: yliu252 at uwo.ca (Yi Liu) Date: Fri, 19 Sep 2003 17:25:30 -0400 Subject: [CPMD-list] Problem with compiling cpmd2tube. Message-ID: <000f01c37ef4$8db56060$de0aa8c0@theory.net> Dear CPMDers, I encountered errors when compiling cpmd2tube in Linux/AMD computer (with IFC compiler). I used the following Makefile (the head of file is same as that for compiling CPMD code), ## Linux PC/ IFC Compiler (master) SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7 LFLAGS = /usr/local/lib/lapack_intel.a /usr/local/lib/blas_intel.a -Vaxlib $(QMMM_LIBS) #LFLAGS = -llapack-ifc -lf77blas-ifc -latlas-ifc -Vaxlib $(QMMM_LIBS) CFLAGS = -c -O2 -Wall CPP = /lib/cpp -P -C -traditional CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC NOOPT_FLAG = CC = gcc FC =/usr/local/intel/compiler60/ia32/bin/ifc #FC = ifc LD =/usr/local/intel/compiler60/ia32/bin/ifc #LD = ifc AR = ...... The compiling process stopped in "cpmd2cube.F90" as follows, ...... /usr/local/intel/compiler60/ia32/bin/ifc -c -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7 cpmd2cube.F90 module CPMD2CUBE module subroutine CPMD2CUBE_PRINT module subroutine INIT module subroutine DO_GEOM module subroutine DO_DENS module subroutine SHIFTFAC module subroutine GET_SUFFIX module subroutine CHECKNAMES module subroutine PBC_SETUP module subroutine MAT3V module subroutine PBC module subroutine ARGS module subroutine WRITE_HELP fname_pdb = TRIM ( fname_in ) // '.pdb' ^ Warning 141 at (134:cpmd2cube.F90) : Character string truncated to length 128 on assignment fname_pdb = TRIM ( fname_out_basis ) // TRIM ( sf ) // '.pdb' ^ Warning 141 at (136:cpmd2cube.F90) : Character string truncated to length 128 on assignment fname_cube = TRIM ( fname_in ) // '.cube' ^ Warning 141 at (206:cpmd2cube.F90) : Character string truncated to length 128 on assignment fname_cube = TRIM ( fname_out_basis ) // TRIM ( filesuff ) // '.cube' ^ Warning 141 at (208:cpmd2cube.F90) : Character string truncated to length 128 on assignment fname_Bader = TRIM ( fname_in ) // '.flux' ^ Warning 141 at (226:cpmd2cube.F90) : Character string truncated to length 128 on assignment fname_Bader = TRIM ( fname_out_basis ) // TRIM ( filesuff ) // '.flux' ^ Warning 141 at (228:cpmd2cube.F90) : Character string truncated to length 128 on assignment cfft = ( 0.0_dbl, 0.0_dbl ) ^ Error 169 at (395:cpmd2cube.F90) : This is not the name of an integer PARAMETER ^ Error 17 at (395:cpmd2cube.F90) : invalid kind parameter 2 Errors compilation aborted for cpmd2cube.F90 (code 1) make: *** [cpmd2cube.o] Error 1 ------------------------------- Any comments or solution on this problem will be appreciated very much. Yi From vb at chemie.hu-berlin.de Tue Sep 23 17:13:22 2003 From: vb at chemie.hu-berlin.de (Veronika Brazdova) Date: Tue, 23 Sep 2003 16:13:22 +0100 Subject: [CPMD-list] Error correction in cpmd2xtl script Message-ID: <20030923151322.GB57363@neptun.chemie.hu-berlin.de> Dear all, I found out an error in the cpmd2xtl script I posted on http://atrey.karlin.mff.cuni.cz/~verunka/CPMD The error would have affected only cells where the third angle is not 90 degrees. As far as I can tell, the problem would be immediately noticeable, if it occured ('nan' would be printed instead of some of the angles, or the angles would be incorrect). The correct versoin of the script is now at the above address. I'm sorry for any inconvenience this may have caused. Veronika Brazdova -- _______________________________________________________________________________ Veronika Brazdova Humboldt University, Institute of Chemistry, Brook-Taylor-Strasse 2, 12489, Berlin vb at chemie.hu-berlin.de http://atrey.karlin.mff.cuni.cz/~verunka phone: +49 30 2093 7140 fax: +49 03 2093 7136 _______________________________________________________________________________ From Ari.P.Seitsonen at iki.fi Wed Sep 24 09:22:33 2003 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Wed, 24 Sep 2003 09:22:33 +0200 Subject: [CPMD-list] Problem with compiling cpmd2tube. In-Reply-To: <000f01c37ef4$8db56060$de0aa8c0@theory.net> (yliu252@uwo.ca) References: <000f01c37ef4$8db56060$de0aa8c0@theory.net> Message-ID: <200309240722.h8O7MXo24048@magadino.cscs.ch> Dear Yi, > I encountered errors when compiling cpmd2tube in Linux/AMD computer (with > IFC compiler). I used the following Makefile (the head of file is same as > that for compiling CPMD code), > > ## Linux PC/ IFC Compiler (master) > SRC = . > DEST = . > BIN = . > #QMMM_FLAGS = -D__QMECHCOUPL > #QMMM_LIBS = -L. -lmm > FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7 > LFLAGS = /usr/local/lib/lapack_intel.a /usr/local/lib/blas_intel.a -Vaxlib > $(QMMM_LIBS) > #LFLAGS = -llapack-ifc -lf77blas-ifc -latlas-ifc -Vaxlib $(QMMM_LIBS) > CFLAGS = -c -O2 -Wall > CPP = /lib/cpp -P -C -traditional > CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC > NOOPT_FLAG = > CC = gcc > FC =/usr/local/intel/compiler60/ia32/bin/ifc > #FC = ifc > LD =/usr/local/intel/compiler60/ia32/bin/ifc > #LD = ifc > AR = > ...... > > The compiling process stopped in "cpmd2cube.F90" as follows, > > ...... > /usr/local/intel/compiler60/ia32/bin/ifc -c -c -r8 -w90 -w95 -O3 -pc64 -axM > -ip -tpp7 cpmd2cube.F90 > module CPMD2CUBE > module subroutine CPMD2CUBE_PRINT > module subroutine INIT > module subroutine DO_GEOM > module subroutine DO_DENS > module subroutine SHIFTFAC > module subroutine GET_SUFFIX > module subroutine CHECKNAMES > module subroutine PBC_SETUP > module subroutine MAT3V > module subroutine PBC > module subroutine ARGS > module subroutine WRITE_HELP > fname_pdb = TRIM ( fname_in ) // '.pdb' > ^ > Warning 141 at (134:cpmd2cube.F90) : Character string truncated to length > 128 on assignment > fname_pdb = TRIM ( fname_out_basis ) // TRIM ( sf ) // '.pdb' > ^ > Warning 141 at (136:cpmd2cube.F90) : Character string truncated to length > 128 on assignment > fname_cube = TRIM ( fname_in ) // '.cube' > ^ > Warning 141 at (206:cpmd2cube.F90) : Character string truncated to length > 128 on assignment > fname_cube = TRIM ( fname_out_basis ) // TRIM ( filesuff ) // > '.cube' > ^ > Warning 141 at (208:cpmd2cube.F90) : Character string truncated to length > 128 on assignment > fname_Bader = TRIM ( fname_in ) // '.flux' > ^ > Warning 141 at (226:cpmd2cube.F90) : Character string truncated to length > 128 on assignment > fname_Bader = TRIM ( fname_out_basis ) // TRIM ( filesuff ) // > '.flux' > ^ > Warning 141 at (228:cpmd2cube.F90) : Character string truncated to length > 128 on assignment > cfft = ( 0.0_dbl, 0.0_dbl ) More or less fine so far, only warnings... > Error 169 at (395:cpmd2cube.F90) : This is not the name of an integer > PARAMETER > ^ > Error 17 at (395:cpmd2cube.F90) : invalid kind parameter > > 2 Errors > compilation aborted for cpmd2cube.F90 (code 1) > make: *** [cpmd2cube.o] Error 1 Hmm, did you delete the header of the original Makefile for cpmd2cube? It looks like if the files get compiled in a wrong order, there should be lines looking like # OBJECTS = \ # kinds.o periodic_table.o util.o grids.o cpmd2cube.o \ # main.o grid_types.o atom_types.o readwrites.o fftsg_lib.o fft_tools.o # fftsg.o in the Makefile; this way the modules (e.g. kinds.o) get compiled first. Is this the case for you? Greetings from (almost sunny!) San Sebastian, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From yliu252 at uwo.ca Wed Sep 24 18:34:48 2003 From: yliu252 at uwo.ca (Yi Liu) Date: Wed, 24 Sep 2003 12:34:48 -0400 Subject: [CPMD-list] Problem with compiling cpmd2tube. References: <000f01c37ef4$8db56060$de0aa8c0@theory.net> <200309240722.h8O7MXo24048@magadino.cscs.ch> Message-ID: <000c01c382b9$c5851620$de0aa8c0@theory.net> Dear Ari, Thanks for your comments. I didn't delete the header of Makefile. I did compiled "kinds.o" etc. before stopping in "cpmd2cube.F90". The complete Makefile I used is as follows. And the whole output file after "make" is attached. Something wrong? Again, any comments are appreciated very much. Yi ------------ .SUFFIXES: .o .F90 ## Linux PC/ IFC Compiler (master) SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7 LFLAGS = /usr/local/lib/lapack_intel.a /usr/local/lib/blas_intel.a -Vaxlib $(QMMM_LIBS) #LFLAGS = -llapack-ifc -lf77blas-ifc -latlas-ifc -Vaxlib $(QMMM_LIBS) CFLAGS = -c -O2 -Wall CPP = /lib/cpp -P -C -traditional CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC NOOPT_FLAG = CC = gcc FC =/usr/local/intel/compiler60/ia32/bin/ifc #FC = ifc LD =/usr/local/intel/compiler60/ia32/bin/ifc #LD = ifc AR = ## Cray T3E #FC = f90 -f free #FFLAGS = -D__T3E -DFFT_T3E -eI -F # -g # -R abcps -ei -m 0 #LFLAGS = #LIBS = ## IBM / AIX #FC = xlf90 #FFLAGS = -WF,"-D__AIX,-DFFT_ESSL" -qsuffix=cpp=F90 -O3 -qarch=pwr2 -qtune=pwr2 #LFLAGS = -O2 -qarch=pwr2 -qtune=pwr2 -bmaxdata:1500000000 -bmaxstack:1500000000 #LIBS = -L/rzu/aix/lib -lesslp2 #LIBS = -L${HOME}/lib/fftw/lib -lfftw-double ## Hitachi / SR8000 #FC = f90 #FFLAGS = -D__SR8000 -DFFT_DEFAULT -W0,"opt(o(ss))" -64 -noparallel #LFLAGS = -64 -noparallel #LIBS = -L/usr/lib/BLAS/lib64s -lblas ## Linux PC / PGI compiler #FC = pgf90 #FFLAGS = -D__PGI -DFFT_DEFAULT -O4 -fast #FLAGS = -O4 -fast #LIBS = -lblas ############## EXE = cpmd2cube OBJECTS = \ kinds.o periodic_table.o util.o grids.o cpmd2cube.o \ main.o grid_types.o atom_types.o readwrites.o fftsg_lib.o \ fft_tools.o fftsg.o ############################# $(EXE): $(OBJECTS) $(FC) -o $(EXE) $(LFLAGS) $(OBJECTS) $(LIBS) .F90.o: $(FC) -c $(FFLAGS) $*.F90 ----- Original Message ----- From: To: Cc: Sent: Wednesday, September 24, 2003 3:22 AM Subject: Re: [CPMD-list] Problem with compiling cpmd2tube. > > Dear Yi, > > > I encountered errors when compiling cpmd2tube in Linux/AMD computer (with > > IFC compiler). I used the following Makefile (the head of file is same as > > that for compiling CPMD code), > > > > ## Linux PC/ IFC Compiler (master) > > SRC = . > > DEST = . > > BIN = . > > #QMMM_FLAGS = -D__QMECHCOUPL > > #QMMM_LIBS = -L. -lmm > > FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7 > > LFLAGS = /usr/local/lib/lapack_intel.a /usr/local/lib/blas_intel.a -Vaxlib > > $(QMMM_LIBS) > > #LFLAGS = -llapack-ifc -lf77blas-ifc -latlas-ifc -Vaxlib $(QMMM_LIBS) > > CFLAGS = -c -O2 -Wall > > CPP = /lib/cpp -P -C -traditional > > CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC > > NOOPT_FLAG = > > CC = gcc > > FC =/usr/local/intel/compiler60/ia32/bin/ifc > > #FC = ifc > > LD =/usr/local/intel/compiler60/ia32/bin/ifc > > #LD = ifc > > AR = > > ...... > > > > The compiling process stopped in "cpmd2cube.F90" as follows, > > > > ...... > > /usr/local/intel/compiler60/ia32/bin/ifc -c -c -r8 -w90 -w95 -O3 -pc64 -axM > > -ip -tpp7 cpmd2cube.F90 > > module CPMD2CUBE > > module subroutine CPMD2CUBE_PRINT > > module subroutine INIT > > module subroutine DO_GEOM > > module subroutine DO_DENS > > module subroutine SHIFTFAC > > module subroutine GET_SUFFIX > > module subroutine CHECKNAMES > > module subroutine PBC_SETUP > > module subroutine MAT3V > > module subroutine PBC > > module subroutine ARGS > > module subroutine WRITE_HELP > > fname_pdb = TRIM ( fname_in ) // '.pdb' > > ^ > > Warning 141 at (134:cpmd2cube.F90) : Character string truncated to length > > 128 on assignment > > fname_pdb = TRIM ( fname_out_basis ) // TRIM ( sf ) // '.pdb' > > ^ > > Warning 141 at (136:cpmd2cube.F90) : Character string truncated to length > > 128 on assignment > > fname_cube = TRIM ( fname_in ) // '.cube' > > ^ > > Warning 141 at (206:cpmd2cube.F90) : Character string truncated to length > > 128 on assignment > > fname_cube = TRIM ( fname_out_basis ) // TRIM ( filesuff ) // > > '.cube' > > ^ > > Warning 141 at (208:cpmd2cube.F90) : Character string truncated to length > > 128 on assignment > > fname_Bader = TRIM ( fname_in ) // '.flux' > > ^ > > Warning 141 at (226:cpmd2cube.F90) : Character string truncated to length > > 128 on assignment > > fname_Bader = TRIM ( fname_out_basis ) // TRIM ( filesuff ) // > > '.flux' > > ^ > > Warning 141 at (228:cpmd2cube.F90) : Character string truncated to length > > 128 on assignment > > cfft = ( 0.0_dbl, 0.0_dbl ) > > More or less fine so far, only warnings... > > > Error 169 at (395:cpmd2cube.F90) : This is not the name of an integer > > PARAMETER > > ^ > > Error 17 at (395:cpmd2cube.F90) : invalid kind parameter > > > > 2 Errors > > compilation aborted for cpmd2cube.F90 (code 1) > > make: *** [cpmd2cube.o] Error 1 > > Hmm, did you delete the header of the original Makefile for cpmd2cube? > It looks like if the files get compiled in a wrong order, there should > be lines looking like > > # OBJECTS = \ > # kinds.o periodic_table.o util.o grids.o cpmd2cube.o \ > # main.o grid_types.o atom_types.o readwrites.o fftsg_lib.o fft_tools.o > # fftsg.o > > in the Makefile; this way the modules (e.g. kinds.o) get compiled > first. Is this the case for you? > > Greetings from (almost sunny!) San Sebastian, > > apsi > > -- > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-= *=- > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 > Anschrift: Physikalisch Chemisches Institut (PCI), Universit? Z?ich (UniZh) > Indirizzo: Winterthurerstra?e 190, CH-8057 Z?ich > Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland -------------- next part -------------- A non-text attachment was scrubbed... Name: make.out Type: application/octet-stream Size: 12452 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20030924/0f039720/attachment.obj From symsun at hotmail.com Sat Sep 27 02:01:34 2003 From: symsun at hotmail.com (Sun Yuming) Date: Sat, 27 Sep 2003 08:01:34 +0800 Subject: [CPMD-list] Re problems with cpmd2tube Message-ID: Dear Yi Liu, The same problem occured to me ever, I have tried many methods. I found that to compile cpmd2tube using IFC, the _db1 should be deleted in "cfft = ( 0.0_dbl, 0.0_dbl )". Such problem does not happen for PGF, and the executable cpmdtube compiled by PGF can deal with the results from cpmd compiled by IFC according to my experience. Yuming Sun _________________________________________________________________ ???????? MSN Explorer: http://explorer.msn.com/lccn/ From cdy2000 at vip.sina.com Mon Sep 29 15:21:39 2003 From: cdy2000 at vip.sina.com (cdy2000 at vip.sina.com) Date: Mon, 29 Sep 2003 21:21:39 +0800 Subject: [CPMD-list] subroutine LSD_GGAX | NOT PROGRAMMED Message-ID: <20030929132139.1227.qmail@vip.sina.com.cn> Hello everybody! When I am optimizing GEOMETRY, using keyword LSD and MULTIPLICITY, the error output file is ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ NFI GEMAX CNORM ETOT DETOT TCPU EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS STOPGM! STACK OF MAIN CALLS: STOPGM! CALL FORCEDR STOPGM! CALL FORCES STOPGM! CALL VOFRHOB STOPGM! CALL GCLSD PROGRAM STOPS IN SUBROUTINE LSD_GGAX| NOT PROGRAMMED I want to know how to solve the problem? Thanks for any help Sincerely Cao Dayong ______________________________________ =================================================================== From nagano at atrc.mhi.co.jp Tue Sep 30 05:31:43 2003 From: nagano at atrc.mhi.co.jp (Ichiro Nagano) Date: Tue, 30 Sep 2003 12:31:43 +0900 Subject: [CPMD-list] dielectric functions in the region of GHz to THz Message-ID: <1c7301c38703$6479c760$0a130190@kibanad.artc.mhi.co.jp> Dear CPMD users, It may be a trivial thing, I would try to calculate dielectric functions in the region of GHz to THz. Can we perform the calculation with CPMD? Thanks for any information, Ichiro Nagano ******************************************************************** Advanced Technology Research Center, Mitsubishi Heavy Industries, Ltd. 8-1, Sachiura, 1-Chome, Kanazawa-ku, Yokohama, 236-8515, Japan Ichiro Nagano E-mail: TEL: + 81 (45) 775-2437 (EXT 9065) FAX: + 81 (45) 771-3879 From hutter at pci.unizh.ch Tue Sep 30 11:04:04 2003 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Tue, 30 Sep 2003 11:04:04 +0200 (MEST) Subject: [CPMD-list] subroutine LSD_GGAX | NOT PROGRAMMED In-Reply-To: <20030929132139.1227.qmail@vip.sina.com.cn> References: <20030929132139.1227.qmail@vip.sina.com.cn> Message-ID: Hi PROGRAM STOPS IN SUBROUTINE LSD_GGAX| NOT PROGRAMMED this simply means that the LSD version of this functional has not been coded. Possible solutions are 1) you implement it into CPMD (lsd_func.F) 2) you switch to the PBE functional, which is the modern variant of this functional and is implemented both for spin-restricted and unrestricted cases Juerg ---------------------------------------------------------- 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, 29 Sep 2003 cdy2000 at vip.sina.com wrote: > Hello everybody! > > When I am optimizing GEOMETRY, using keyword LSD and MULTIPLICITY, the error output file is > ================================================================ > = GEOMETRY OPTIMIZATION = > ================================================================ > NFI GEMAX CNORM ETOT DETOT TCPU > EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS > STOPGM! STACK OF MAIN CALLS: > STOPGM! CALL FORCEDR > STOPGM! CALL FORCES > STOPGM! CALL VOFRHOB > STOPGM! CALL GCLSD > > > PROGRAM STOPS IN SUBROUTINE LSD_GGAX| NOT PROGRAMMED > > I want to know how to solve the problem? > > Thanks for any help > > Sincerely Cao Dayong > ______________________________________ > > =================================================================== > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From Christian.Boehme at theochem.uni-bochum.de Thu Sep 11 08:32:26 2003 From: Christian.Boehme at theochem.uni-bochum.de (Christian Boehme) Date: Thu, 11 Sep 2003 08:32:26 +0200 Subject: [CPMD-list] Postdoctoral position Message-ID: <20030911083226.15630f4c.Christian.Boehme@theochem.uni-bochum.de> ---------------------------------------------------------------- POSTDOCTORAL POSITION: Surface Science at Extreme Conditions Theoretical Chemistry, Ruhr-Universitaet Bochum, Germany ---------------------------------------------------------------- Applications are invited for a research associate position. The preferred starting date would be December 2003. The ideal candidate would have significant experience in electronic structure theory, DFT/MD calculations, surface science, and heterogeneous catalysis. She or he would work primarily on using dynamical (Car-Parrinello) electronic structure methods in order to understand the complex processes involved in chemical reactions occurring at surfaces in contact with dense/hot water. In addition, he/she can also be involved in other challenging research projects including both method development and large-scale applications. Information on the techniques used and developed are accessible via . The Theoretical Chemistry Group at RUB offers an exciting interdisciplinary environment with excellent working conditions (including several in house parallel platforms and a 500 GFlop/s SCI machine). Candidates should send a detailed resume including an outline of their research achievements and interests as well as contact information for academic references as one pdf/ps file to . Consideration of candidates will begin immediately and continue until the position is filled. The University particularly welcomes applications from women. Professor Dominik Marx Lehrstuhl fuer Theoretische Chemie Phone : ++49 234 322 6485 Ruhr-Universitaet Bochum Fax : ++49 234 321 4045 44780 Bochum office at theochem.ruhr-uni-bochum.de Germany http://www.theochem.ruhr-uni-bochum.de/ ---------------------------------------------------------------- -- Dr. Christian Boehme Lehrstuhl f?r theoretische Chemie Private: Ruhr-Universit?t Bochum Dorstener Str. 40 44780 Bochum 44787 Bochum Germany Germany email:Christian.Boehme at theochem.uni-bochum.de email:ChristianBoehme at web.de phone:+49-(0)234-32 22121 phone:+49-(0)234-3243655 fax: +49-(0)234-32 14045 fax: +49-(0)234-3246741 From sahand at kntu.ac.ir Wed Sep 24 14:58:28 2003 From: sahand at kntu.ac.ir (sahand) Date: Wed, 24 Sep 2003 16:28:28 +0330 Subject: [CPMD-list] g compilers Message-ID: <200309241258.h8OCwSr15274@kntu.ac.ir> Dear CPMD users; Is it possible to compile CPMD source using gnom compilers, g77 and ggc? any help will be appreciated. Best regards Sahand From Ari.P.Seitsonen at PCI.unizh.ch Mon Sep 29 16:29:05 2003 From: Ari.P.Seitsonen at PCI.unizh.ch (Ari P Seitsonen) Date: Mon, 29 Sep 2003 16:29:05 +0200 (CEST) Subject: [CPMD-list] subroutine LSD_GGAX | NOT PROGRAMMED In-Reply-To: <20030929132139.1227.qmail@vip.sina.com.cn> References: <20030929132139.1227.qmail@vip.sina.com.cn> Message-ID: Dear Cao, Apparently the exchange correlation functional which you requested is not implemented (in the spin-polarised case). You might have to implement it yourself. Greetings from the sunny Zurich, apsi On Mon, 29 Sep 2003 cdy2000 at vip.sina.com wrote: > Hello everybody! > > When I am optimizing GEOMETRY, using keyword LSD and MULTIPLICITY, the error output file is > ================================================================ > = GEOMETRY OPTIMIZATION = > ================================================================ > NFI GEMAX CNORM ETOT DETOT TCPU > EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS > STOPGM! STACK OF MAIN CALLS: > STOPGM! CALL FORCEDR > STOPGM! CALL FORCES > STOPGM! CALL VOFRHOB > STOPGM! CALL GCLSD > > > PROGRAM STOPS IN SUBROUTINE LSD_GGAX| NOT PROGRAMMED > > I want to know how to solve the problem? > > Thanks for any help > > Sincerely Cao Dayong > ______________________________________ > > =================================================================== > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland