From hushujun at mail.sdu.edu.cn Wed Dec 1 03:43:50 2004 From: hushujun at mail.sdu.edu.cn (=?gb2312?B?uvrK9778?=) Date: Wed, 01 Dec 2004 10:43:50 +0800 Subject: [Pw_forum] I cannt type any character in PWGUI Message-ID: <301869030.28925@mail.sdu.edu.cn> Dear Dr, I got a problem during preparing the pw input file. I cannt type any character in PWGUI, like the name, value, etc. So i can only edit an old input file under command line. Why? Environment:Pentium4 3.0c + redhat 8.0 + Intel compiler 8.1. Best wishes Shujun Hu From asen at iitk.ac.in Wed Dec 1 07:08:49 2004 From: asen at iitk.ac.in (A Sen) Date: Wed, 1 Dec 2004 11:38:49 +0530 (IST) Subject: [Pw_forum] compilation error continued Message-ID: <3559.172.28.37.41.1101881329.squirrel@nwebmail.iitk.ac.in> Dear Dr. Carlo, As per your advice, I removed the parenthesis from the complex_diis_module.f90 file of the PW directory: ( .NOT. conv(ib) ) => .NOT. conv(ib) ...but still the following errors keep coming: ----------------------------------------- MODULE complex_diis_module ^ f90-855 f90: ERROR COMPLEX_DIIS_MODULE, File = complex_diis_module.f90, Line = 24, Column = 8 The compiler has detected errors in module "COMPLEX_DIIS_MODULE". No module information file will be created for this module. FORALL( ib = 1: nbnd, .NOT. conv(ib) ) ^ f90-197 f90: ERROR INIT_STEPS, File = complex_diis_module.f90, Line = 339, Column = 35 Unexpected syntax: "index-name or mask expression" was expected but found ".". END FORALL ^ f90-289 f90: ERROR INIT_STEPS, File = complex_diis_module.f90, Line = 343, Column = 13 This END FORALL statement has no matching FORALL statement. FORALL( ib = 1: nbnd_diis, .NOT. conv(ib) ) ^ f90-197 f90: ERROR DIIS_WITH_ORTHO, File = complex_diis_module.f90, Line = 673, Column = 37 Unexpected syntax: "index-name or mask expression" was expected but found ".". END FORALL ^ f90-289 f90: ERROR DIIS_WITH_ORTHO, File = complex_diis_module.f90, Line = 677, Column = 10 This END FORALL statement has no matching FORALL statement. f90: MIPSpro Fortran 90 Version 7.3 (f52) Wed Dec 1, 2004 11:37:31 f90: 1189 source lines f90: 5 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s) cf90: "explain cf90-message number" gives more information about each message *** Error code 2 (bu21) *** Error code 1 (bu21) ---------------------------------------------- It appears that somehow the syntax of the FORALL construct were not accepted by our SGI compiler. Kindly help me in sorting out the actual error. All the best. Sincerely, A. Sen -- ================================================================ Arijit Sen, PhD | Tel: +91-5122597092 Research Associate | Fax: +91-5122590914 480,Faculty Building | Mobile: +91-9935388842 Department of Physics | Email: asen at iitk.ac.in Indian Institute of Technology | dr_asen at yahoo.co.in Kanpur 208016, INDIA | Dr.Arijit.Sen at gmail.com ================================================================ From tyan at nankai.edu.cn Wed Dec 1 09:56:27 2004 From: tyan at nankai.edu.cn (Tianying Yan) Date: Wed, 1 Dec 2004 16:56:27 +0800 Subject: [Pw_forum] mpi compile errer? Message-ID: <301891427.16285@nankai.edu.cn> Dear pwscf user, I am just new in this list and I have a question about compiling pwscf on a linux64 cluser. /configure ARCH=linux64 make all However, the compilation is failed for the para.f90 subroutine in PW sub-directory. I believe the MPI environment is correctly set up, but what is the problem? Any hint would be grateful. The error message looks as make[1]: Entering directory `/nfs/s07r1p1/tytan_isc/pwscf/espresso.parallel/PW' mpif90 -O2 -assume byterecl -I. -I../include -I../Modules -I../PW -I../PH -nomodule -fpp -D__LINUX64 -D__INTEL -D__MPI -D__PARA -D__FFTW -D__USE_INTERNAL_FFTW -c para.f90 fortcom: Error: para.f90, line 161: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps(1+(n-1)*maxb), buff, maxb, MPI_REAL8, & -------------------------------------------------------^ fortcom: Error: para.f90, line 296: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps(1+(n-1)*maxb), buff, maxb, MPI_REAL8, & -------------------------------------------------------^ fortcom: Error: para.f90, line 372: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_GATHERV( f_in, recvcount(me_pool), MPI_REAL8, f_out, & ----------------------------------------------^ fortcom: Error: para.f90, line 429: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLGATHERV( f_in, recvcount(me_pool), MPI_REAL8, & -------------------------------------------------^ fortcom: Error: para.f90, line 492: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_SCATTERV( f_in, sendcount, displs, MPI_REAL8, & ----------------------------------------------^ fortcom: Error: para.f90, line 678: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLTOALLV( f_aux, sendcount, sdispls, MPI_REAL8, & ----------------------------------------------------^ fortcom: Error: para.f90, line 755: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps, psr, 1, MPI_REAL8, MPI_MAX, & -------------------------------------^ fortcom: Error: para.f90, line 812: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_SEND( vec, (length*nks), MPI_REAL8, 0, 17, & ---------------------------------------^ fortcom: Error: para.f90, line 949: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps, psr, 1, MPI_REAL8, MPI_MAX, & -------------------------------------^ compilation aborted for para.f90 (code 1) make[1]: *** [para.o] Error 1 make[1]: Leaving directory `/nfs/s07r1p1/tytan_isc/pwscf/espresso.parallel/PW' make: *** [pw] Error 2 Thanks, Tianying -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041201/de3ae37d/attachment.htm From sbraccia at sissa.it Wed Dec 1 10:29:44 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Wed, 01 Dec 2004 10:29:44 +0100 Subject: [Pw_forum] compilation error continued In-Reply-To: <3559.172.28.37.41.1101881329.squirrel@nwebmail.iitk.ac.in> References: <3559.172.28.37.41.1101881329.squirrel@nwebmail.iitk.ac.in> Message-ID: <41AD8F08.9020804@sissa.it> Dear Sen, you can either upgrade your compiler to version 7.4 (where this porblem seems to be fixed), or substitute all the occurencese of not-working FORALL. Change : FORALL( ib = 1: nbnd, .NOT. conv(ib) ) ! ...... ! END FORALL with : DO ib = 1, nbnd ! IF ( conv(ib) ) CYCLE ! ...... ! END DO I hope this can help. carlo A Sen wrote: > Dear Dr. Carlo, > As per your advice, I removed the parenthesis from the > complex_diis_module.f90 file of the PW directory: > > ( .NOT. conv(ib) ) => .NOT. conv(ib) > > ...but still the following errors keep coming: > ----------------------------------------- > MODULE complex_diis_module > ^ > f90-855 f90: ERROR COMPLEX_DIIS_MODULE, File = complex_diis_module.f90, > Line = 24, Column = 8 > The compiler has detected errors in module "COMPLEX_DIIS_MODULE". No > module information file will be created for this module. > > FORALL( ib = 1: nbnd, .NOT. conv(ib) ) > ^ > f90-197 f90: ERROR INIT_STEPS, File = complex_diis_module.f90, Line = 339, > Column = 35 > Unexpected syntax: "index-name or mask expression" was expected but > found ".". > END FORALL > ^ > f90-289 f90: ERROR INIT_STEPS, File = complex_diis_module.f90, Line = 343, > Column = 13 > This END FORALL statement has no matching FORALL statement. > > FORALL( ib = 1: nbnd_diis, .NOT. conv(ib) ) > ^ > f90-197 f90: ERROR DIIS_WITH_ORTHO, File = complex_diis_module.f90, Line = > 673, > Column = 37 > Unexpected syntax: "index-name or mask expression" was expected but > found ".". > END FORALL > ^ > f90-289 f90: ERROR DIIS_WITH_ORTHO, File = complex_diis_module.f90, Line = > 677, > Column = 10 > This END FORALL statement has no matching FORALL statement. > > f90: MIPSpro Fortran 90 Version 7.3 (f52) Wed Dec 1, 2004 11:37:31 > f90: 1189 source lines > f90: 5 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s) > cf90: "explain cf90-message number" gives more information about each message > *** Error code 2 (bu21) > *** Error code 1 (bu21) > ---------------------------------------------- > It appears that somehow the syntax of the FORALL construct were not > accepted by our SGI compiler. Kindly help me in sorting out the actual > error. > All the best. > > Sincerely, > A. Sen From tyan at nankai.edu.cn Wed Dec 1 10:45:14 2004 From: tyan at nankai.edu.cn (Tianying Yan) Date: Wed, 1 Dec 2004 17:45:14 +0800 Subject: [Pw_forum] Solved: mpi compile errer? Message-ID: <301894352.27427@nankai.edu.cn> Problem solved by modifying Makefile to include mpif.h in path or copy mpif.h into include subdirectory under pwscf root directory. Hopefully such a solution is the correct one. As I am running one test job from examples and give the same result as the one in reference. ----- Original Message ----- From: Tianying Yan To: pw_forum at pwscf.org Sent: Wednesday, December 01, 2004 4:56 PM Subject: mpi compile errer? Dear pwscf user, I am just new in this list and I have a question about compiling pwscf on a linux64 cluser. /configure ARCH=linux64 make all However, the compilation is failed for the para.f90 subroutine in PW sub-directory. I believe the MPI environment is correctly set up, but what is the problem? Any hint would be grateful. The error message looks as make[1]: Entering directory `/nfs/s07r1p1/tytan_isc/pwscf/espresso.parallel/PW' mpif90 -O2 -assume byterecl -I. -I../include -I../Modules -I../PW -I../PH -nomodule -fpp -D__LINUX64 -D__INTEL -D__MPI -D__PARA -D__FFTW -D__USE_INTERNAL_FFTW -c para.f90 fortcom: Error: para.f90, line 161: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps(1+(n-1)*maxb), buff, maxb, MPI_REAL8, & -------------------------------------------------------^ fortcom: Error: para.f90, line 296: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps(1+(n-1)*maxb), buff, maxb, MPI_REAL8, & -------------------------------------------------------^ fortcom: Error: para.f90, line 372: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_GATHERV( f_in, recvcount(me_pool), MPI_REAL8, f_out, & ----------------------------------------------^ fortcom: Error: para.f90, line 429: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLGATHERV( f_in, recvcount(me_pool), MPI_REAL8, & -------------------------------------------------^ fortcom: Error: para.f90, line 492: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_SCATTERV( f_in, sendcount, displs, MPI_REAL8, & ----------------------------------------------^ fortcom: Error: para.f90, line 678: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLTOALLV( f_aux, sendcount, sdispls, MPI_REAL8, & ----------------------------------------------------^ fortcom: Error: para.f90, line 755: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps, psr, 1, MPI_REAL8, MPI_MAX, & -------------------------------------^ fortcom: Error: para.f90, line 812: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_SEND( vec, (length*nks), MPI_REAL8, 0, 17, & ---------------------------------------^ fortcom: Error: para.f90, line 949: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps, psr, 1, MPI_REAL8, MPI_MAX, & -------------------------------------^ compilation aborted for para.f90 (code 1) make[1]: *** [para.o] Error 1 make[1]: Leaving directory `/nfs/s07r1p1/tytan_isc/pwscf/espresso.parallel/PW' make: *** [pw] Error 2 Thanks, Tianying -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041201/c00a0503/attachment.htm From Tone.Kokalj at ijs.si Wed Dec 1 11:53:11 2004 From: Tone.Kokalj at ijs.si (Tone Kokalj) Date: Wed, 1 Dec 2004 11:53:11 +0100 Subject: [Pw_forum] mpeg_encode In-Reply-To: <884193C06D478A4B97B5212C8120A501DC4E71@atil.intra.cea.fr> References: <884193C06D478A4B97B5212C8120A501DC4E71@atil.intra.cea.fr> Message-ID: <20041201105311.GA24752@crysden.ijs.si> On Tue, Nov 30, 2004 at 05:08:45PM +0100, BOUYER Fr?d?ric 153746 wrote: > Dear All, > > Similarly to the whirlgif program, where can I find mpeg_encode ? For Debian based Linux distributions: apt-get install ucbmpeg The RPM can be obtained from: http://rpmfind.net/linux/RPM/contrib/libc6/i386/mpeg_encode-1.5b-2.i386.html While the source is available from: ftp://mm-ftp.cs.berkeley.edu/pub/multimedia/mpeg/encode Regards, Tone -- +------------------------------------------------------------------------+ | Anton Kokalj Email: Tone.Kokalj at ijs.si | | Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 | | Jozef Stefan Institute Fax: x 386 1 477 3811 | | Jamova 39, SI-1000 Ljubljana | | SLOVENIA | +------------------------------------------------------------------------+ !!! *** please, do not send me attachments in any Microsoft format *** !!! From Tone.Kokalj at ijs.si Wed Dec 1 11:59:01 2004 From: Tone.Kokalj at ijs.si (Tone Kokalj) Date: Wed, 1 Dec 2004 11:59:01 +0100 Subject: [Pw_forum] I cannt type any character in PWGUI In-Reply-To: <301869030.28925@mail.sdu.edu.cn> References: <301869030.28925@mail.sdu.edu.cn> Message-ID: <20041201105901.GB24752@crysden.ijs.si> On Wed, Dec 01, 2004 at 10:43:50AM +0800, ?????? wrote: > Dear Dr, > > I got a problem during preparing the pw input file. I cannt type any > character in PWGUI, like the name, value, etc. So i can only edit an > old input file under command line. Why? Environment:Pentium4 3.0c + > redhat 8.0 + Intel compiler 8.1. More information is needed in order to help you. Please specify what you do, and where it stops, etc. Please note that PWgui tries to be smart: if you try to type a alphabetic character (a-zA-Z) in an entry where a number is expected, the PWgui will not let you do it. Regards, Tone -- +------------------------------------------------------------------------+ | Anton Kokalj Email: Tone.Kokalj at ijs.si | | Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 | | Jozef Stefan Institute Fax: x 386 1 477 3811 | | Jamova 39, SI-1000 Ljubljana | | SLOVENIA | +------------------------------------------------------------------------+ !!! *** please, do not send me attachments in any Microsoft format *** !!! From hushujun at mail.sdu.edu.cn Wed Dec 1 16:05:10 2004 From: hushujun at mail.sdu.edu.cn (=?gb2312?B?uvrK9778?=) Date: Wed, 01 Dec 2004 23:05:10 +0800 Subject: [Pw_forum] I cannt type any character in PWGUI Message-ID: <301913510.10041@mail.sdu.edu.cn> Mr Tone, Thanks for your reply.I mean after running the PWGUI, setting the cursor in one entry like "the cutoff energy", then pressing the keyboard, there is no character appearing on the screening, even when the expected character is the right one.I really do not know that's why? Shujun Hu ????????????????????: >From: Tone Kokalj >Reply-To: pw_forum at pwscf.org >To: pw_forum at pwscf.org >Subject: Re: [Pw_forum] I cannt type any character in PWGUI >Date:Wed, 1 Dec 2004 11:59:01 +0100 > >On Wed, Dec 01, 2004 at 10:43:50AM +0800, ?????? wrote: > > Dear Dr, > > > > I got a problem during preparing the pw input file. I cannt type any > > character in PWGUI, like the name, value, etc. So i can only edit an > > old input file under command line. Why? Environment:Pentium4 3.0c + > > redhat 8.0 + Intel compiler 8.1. > > More information is needed in order to help you. Please specify what > you do, and where it stops, etc. > > Please note that PWgui tries to be smart: if you try to type a > alphabetic character (a-zA-Z) in an entry where a number is expected, > the PWgui will not let you do it. > > Regards, Tone > > -- > +------------------------------------------------------------------------+ > | Anton Kokalj Email: Tone.Kokalj at ijs.si | > | Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 | > | Jozef Stefan Institute Fax: x 386 1 477 3811 | > | Jamova 39, SI-1000 Ljubljana | > | SLOVENIA | > +------------------------------------------------------------------------+ > !!! *** please, do not send me attachments in any Microsoft format *** !!! > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From Tone.Kokalj at ijs.si Wed Dec 1 17:26:38 2004 From: Tone.Kokalj at ijs.si (Tone Kokalj) Date: Wed, 1 Dec 2004 17:26:38 +0100 Subject: [Pw_forum] I cannt type any character in PWGUI In-Reply-To: <301913510.10041@mail.sdu.edu.cn> References: <301913510.10041@mail.sdu.edu.cn> Message-ID: <20041201162638.GB25082@crysden.ijs.si> On Wed, Dec 01, 2004 at 11:05:10PM +0800, ?????? wrote: > Mr Tone, > > Thanks for your reply.I mean after running the PWGUI, setting the > cursor in one entry like "the cutoff energy", then pressing the > keyboard, there is no character appearing on the screening, even > when the expected character is the right one. Unfortunately, I have no idea of what is going on. If you have the access also to some other computer, you might try there. Regards, Tone -- +------------------------------------------------------------------------+ | Anton Kokalj Email: Tone.Kokalj at ijs.si | | Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 | | Jozef Stefan Institute Fax: x 386 1 477 3811 | | Jamova 39, SI-1000 Ljubljana | | SLOVENIA | +------------------------------------------------------------------------+ !!! *** please, do not send me attachments in any Microsoft format *** !!! From giannozz at nest.sns.it Wed Dec 1 20:33:23 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 1 Dec 2004 20:33:23 +0100 Subject: [Pw_forum] question about the Hg pseudopotentiel In-Reply-To: <200411300321.iAU3Lli3020235@mail.ihep.ac.cn> References: <200411300321.iAU3Lli3020235@mail.ihep.ac.cn> Message-ID: <200412012033.23313.giannozz@nest.sns.it> On Tuesday 30 November 2004 04:42, Shaorui Sun wrote: > when I produce the pseudopotential for the Hg atom [...] > in the pseudopotential output file, there is a warning as follows: > ------------------------------------------------ > from ld1 : error # -1 > warning: convergence not achieved > > [...] What is the matter, is it a fatal warning, and how can I solve it? it is a warning that should not be ignored. Maybe you can reach convergence by simply increasing the number of scf iterations; in that case you can proceed to the usual checks of the quality of the pseudopotential. Otherwise, check carefully that all steps are correctly performed, that all results are sensible, and note that the 6p orbital of Hg is weakly bound on the ground-state configuration Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From zhupwscf at yahoo.com.cn Thu Dec 2 02:54:26 2004 From: zhupwscf at yahoo.com.cn (=?gb2312?q?=C1=D9=20=D7=A1?=) Date: Thu, 2 Dec 2004 09:54:26 +0800 (CST) Subject: [Pw_forum] electron-band question? In-Reply-To: <20041130040814.55192.qmail@web15509.mail.cnb.yahoo.com> Message-ID: <20041202015426.53407.qmail@web15504.mail.cnb.yahoo.com> Dear Dr;: I'm a new user of pwscf.After runing, where can I draw the density of states(DOS) and electronic band graphs? When I calculate the magnetic moment, where can I find the magnetic moment of each atoms and the total magnetic moment of the unit cell? --------------------------------- Do You Yahoo!? ??????????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041202/18a09da5/attachment.htm From proffess at yandex.ru Thu Dec 2 08:04:54 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Thu, 2 Dec 2004 10:04:54 +0300 (MSK) Subject: [Pw_forum] Restart point Message-ID: <41AEBE96.000033.23073@tide.yandex.ru> Dear PWscf users and authors, I performed geometry relaxation of a cluster. After that I increased the cut-off energy and specified the type of calculation "restart". But the code was stopped with error "error in reading prefix.rho" file. I switched again to "from_scratch" and put "startingpot='file'", but got the same error. It seems no restart point for this type of calculation with different cut-off energy. Am I right? Thank you very much, Best wishes, Sergey From giannozz at nest.sns.it Thu Dec 2 09:06:01 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 2 Dec 2004 09:06:01 +0100 Subject: [Pw_forum] Restart point In-Reply-To: <41AEBE96.000033.23073@tide.yandex.ru> References: <41AEBE96.000033.23073@tide.yandex.ru> Message-ID: <200412020906.01195.giannozz@nest.sns.it> On Thursday 02 December 2004 08:04, Sergey Lisenkov wrote: > I performed geometry relaxation of a cluster. After that I increased > the cut-off energy and specified the type of calculation "restart". presently you cannot do this > But the code was stopped with error "error in reading prefix.rho" file. > I switched again to "from_scratch" and put "startingpot='file'", but > got the same error. because the problem is the same: the charge density and the potential are written to file in real space, and can be read only with the same real-space grid. If you increase the cutoff the real-space grid changes as well. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From tyan at nankai.edu.cn Thu Dec 2 11:07:22 2004 From: tyan at nankai.edu.cn (Tianying Yan) Date: Thu, 2 Dec 2004 18:07:22 +0800 Subject: [Pw_forum] new question: Solved: mpi compile errer? Message-ID: <301982081.13954@nankai.edu.cn> Dear pwscfers, The compiled MPI excutable only runs on 2 CPUs within the same node, but can not setup commnication across the nodes. Do I again miss something? Thank you very much! Best regards, Tianying ----- Original Message ----- From: Tianying Yan To: pw_forum at pwscf.org Sent: Wednesday, December 01, 2004 5:45 PM Subject: Solved: mpi compile errer? Problem solved by modifying Makefile to include mpif.h in path or copy mpif.h into include subdirectory under pwscf root directory. Hopefully such a solution is the correct one. As I am running one test job from examples and give the same result as the one in reference. ----- Original Message ----- From: Tianying Yan To: pw_forum at pwscf.org Sent: Wednesday, December 01, 2004 4:56 PM Subject: mpi compile errer? Dear pwscf user, I am just new in this list and I have a question about compiling pwscf on a linux64 cluser. /configure ARCH=linux64 make all However, the compilation is failed for the para.f90 subroutine in PW sub-directory. I believe the MPI environment is correctly set up, but what is the problem? Any hint would be grateful. The error message looks as make[1]: Entering directory `/nfs/s07r1p1/tytan_isc/pwscf/espresso.parallel/PW' mpif90 -O2 -assume byterecl -I. -I../include -I../Modules -I../PW -I../PH -nomodule -fpp -D__LINUX64 -D__INTEL -D__MPI -D__PARA -D__FFTW -D__USE_INTERNAL_FFTW -c para.f90 fortcom: Error: para.f90, line 161: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps(1+(n-1)*maxb), buff, maxb, MPI_REAL8, & -------------------------------------------------------^ fortcom: Error: para.f90, line 296: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps(1+(n-1)*maxb), buff, maxb, MPI_REAL8, & -------------------------------------------------------^ fortcom: Error: para.f90, line 372: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_GATHERV( f_in, recvcount(me_pool), MPI_REAL8, f_out, & ----------------------------------------------^ fortcom: Error: para.f90, line 429: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLGATHERV( f_in, recvcount(me_pool), MPI_REAL8, & -------------------------------------------------^ fortcom: Error: para.f90, line 492: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_SCATTERV( f_in, sendcount, displs, MPI_REAL8, & ----------------------------------------------^ fortcom: Error: para.f90, line 678: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLTOALLV( f_aux, sendcount, sdispls, MPI_REAL8, & ----------------------------------------------------^ fortcom: Error: para.f90, line 755: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps, psr, 1, MPI_REAL8, MPI_MAX, & -------------------------------------^ fortcom: Error: para.f90, line 812: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_SEND( vec, (length*nks), MPI_REAL8, 0, 17, & ---------------------------------------^ fortcom: Error: para.f90, line 949: This name does not have a type, and must have an explicit type. [MPI_REAL8] CALL MPI_ALLREDUCE( ps, psr, 1, MPI_REAL8, MPI_MAX, & -------------------------------------^ compilation aborted for para.f90 (code 1) make[1]: *** [para.o] Error 1 make[1]: Leaving directory `/nfs/s07r1p1/tytan_isc/pwscf/espresso.parallel/PW' make: *** [pw] Error 2 Thanks, Tianying -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041202/0519600a/attachment.htm From proffess at yandex.ru Thu Dec 2 12:16:48 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Thu, 2 Dec 2004 14:16:48 +0300 (MSK) Subject: [Pw_forum] -D__NEW_PUNCH option Message-ID: <41AEF9A0.00000F.25277@soapbox.yandex.ru> Dear PWscf authors, I would like to know about the status of -D__NEW_PUNCH option. As I looked at sources using *grep* command, there are no files contains this directive. So, as a result, this option is disabled. I guess this option is preferable for me, because all files will be stored at single file. Now I have a serious problem, because during run of PWscf the code extensively write the files and load of our network is very high (for running I use NFS catalog, no other choices) and other users and system managers are very upset about that. They said the the code write extremely hard on the disk. Is it possible to reduce a load of NFS? Thanks a lot, Best wishes, Sergey From proffess at yandex.ru Thu Dec 2 12:17:34 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Thu, 2 Dec 2004 14:17:34 +0300 (MSK) Subject: [Pw_forum] -D__NEW_PUNCH option Message-ID: <41AEF9CE.000036.02060@ariel.yandex.ru> Dear PWscf authors, I would like to know about the status of -D__NEW_PUNCH option. As I looked at sources using *grep* command, there are no files contains this directive. So, as a result, this option is disabled. I guess this option is preferable for me, because all files will be stored at single file. Now I have a serious problem, because during run of PWscf the code extensively write the files and load of our network is very high (for running I use NFS catalog, no other choices) and other users and system managers are very upset about that. They said the the code write extremely hard on the disk. Is it possible to reduce a load of NFS? Thanks a lot, Best wishes, Sergey From giannozz at nest.sns.it Thu Dec 2 15:48:34 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 2 Dec 2004 15:48:34 +0100 Subject: [Pw_forum] -D__NEW_PUNCH option In-Reply-To: <41AEF9CE.000036.02060@ariel.yandex.ru> References: <41AEF9CE.000036.02060@ariel.yandex.ru> Message-ID: <200412021548.34617.giannozz@nest.sns.it> On Thursday 02 December 2004 12:17, Sergey Lisenkov wrote: > I would like to know about the status of -D__NEW_PUNCH option superseded by input variable "wf_collect", as explained (sort of) in the manual (but unfortunately not in the INPUT_PW file): Note that each processor writes its own set of temporary wavefunction files during the calculation. If wf_collect=.true. (in namelist control), the final result is collected into a single file, whose format is independent on the number of processors; otherwise, one wavefunction file per processor is left on the disk. In the latter case, the files are readable only by a job running on the same number of processors and pools, and if all files are on a file system that is visible to all processors (i.e., you cannot use local scratch directories: there is presently no way to ensure that the distribution of processes on processors will follow the same pattern for different jobs). > Is it possible to reduce a load of NFS? write to local scratch disks. Note that you have no control on which processor writes the output file if wf_collect=.true., so you may have to hunt for your data file a little bit Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From proffess at yandex.ru Thu Dec 2 17:15:23 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Thu, 2 Dec 2004 19:15:23 +0300 (MSK) Subject: [Pw_forum] -D__NEW_PUNCH option In-Reply-To: <200412021548.34617.giannozz@nest.sns.it> References: <41AEF9CE.000036.02060@ariel.yandex.ru> <200412021548.34617.giannozz@nest.sns.it> Message-ID: <41AF3F9B.00002C.11391@soapbox.yandex.ru> Dear Paolo, Thank you very much for your reply. Of course, the local scratch disks are preferable. But after that when the code will finish, the files in the scratch directory will be deleted, and this is not preferable for me because I may have to use these files for restart. Regards, Sergey From mkkostov at unity.ncsu.edu Thu Dec 2 18:00:31 2004 From: mkkostov at unity.ncsu.edu (Milen Kostov) Date: Thu, 2 Dec 2004 12:00:31 -0500 (EST) Subject: [Pw_forum] Restart phonon calculation Message-ID: <4550.152.14.40.238.1102006831.squirrel@152.14.40.238> Dear all, I was wondering whether I can restart a phonon calculation? I do not see such an option in "INPUT_PH" documentation . Thanx, Milen Kostov From konstantin_kudin at yahoo.com Thu Dec 2 18:14:08 2004 From: konstantin_kudin at yahoo.com (Konstantin Kudin) Date: Thu, 2 Dec 2004 09:14:08 -0800 (PST) Subject: [Pw_forum] -D__NEW_PUNCH option In-Reply-To: <41AF3F9B.00002C.11391@soapbox.yandex.ru> Message-ID: <20041202171408.16337.qmail@web52008.mail.yahoo.com> > Of course, the local scratch > disks are preferable. But after that when the code will finish, the > files in the scratch directory will be deleted, and this is not > preferable for me because I may have to use these files for restart. Dear Sergey I looked into the logistics of such a thing some time ago. We have a cluster where each node has a scratch space uniformly named as, say, /tmp. These directories were also accessible from any node by a longer name. Basically, the wavefunction files split across nodes (*.wfc) in each /tmp are not worth bothering with, so just discard them. They are easy to regenerate if *.rho and *.pot are available. Other useful files only exist on the main node for a given run. Immediately before the job is run a wrapper script copies files with a given prefix from a central location to the main node /tmp so that the restart information can be read. After the job is finished, the same wrapper script copies back files with a given prefix from the main node /tmp to the central location. All the *.wfc files are discarded at this stage. I could provide my setup for such manipulations. Alternatively, perhaps, one could modify PWSCF to have 2 locations for temporary files. That should be an easy hack. One location would have everything but the *.wfc files, the other location would be just for *.wfc files. Then these *.wfc files could go to the local scratch space, and discarded whenever. The rest of the files could even go to a central location. I think that using NFS for files other than *.wfc would be reasonably mild for the network load. You could try this and see if you admins are still unhappy. Kostya __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From proffess at yandex.ru Thu Dec 2 18:38:12 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Thu, 2 Dec 2004 20:38:12 +0300 (MSK) Subject: [Pw_forum] -D__NEW_PUNCH option Message-ID: <41AF5304.00000D.15487@colgate.yandex.ru> Dear Kostya, Thank you very much for your message. Your solution is exatly the same that our admins suggest. So, could you please provide me your wrapper for transfer the files to/from scratch. > Alternatively, perhaps, one could modify PWSCF to have 2 locations for >temporary files. Yes, it is a good idea. Thanks again for your help, Best wishs, Sergey From giannozz at nest.sns.it Thu Dec 2 18:48:16 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 2 Dec 2004 18:48:16 +0100 Subject: [Pw_forum] Restart phonon calculation In-Reply-To: <4550.152.14.40.238.1102006831.squirrel@152.14.40.238> References: <4550.152.14.40.238.1102006831.squirrel@152.14.40.238> Message-ID: <200412021848.16275.giannozz@nest.sns.it> On Thursday 02 December 2004 18:00, Milen Kostov wrote: > I was wondering whether I can restart a phonon calculation? you can. No warranty: restarting from interrupted calculation is always a mess. The phonon code automatically restarts from a previous run if it finds a file called "recover" or something like this in the scratch directory. So a more frequent problem is how *not* to restart from a failed calculation ... Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From konstantin_kudin at yahoo.com Thu Dec 2 22:07:53 2004 From: konstantin_kudin at yahoo.com (Konstantin Kudin) Date: Thu, 2 Dec 2004 13:07:53 -0800 (PST) Subject: [Pw_forum] -D__NEW_PUNCH option In-Reply-To: <41AF5304.00000D.15487@colgate.yandex.ru> Message-ID: <20041202210753.83142.qmail@web52005.mail.yahoo.com> --- Sergey Lisenkov wrote: > Your solution is exatly the > same that our admins suggest. So, could you please provide me your > wrapper for transfer the files to/from scratch. I've e-mailed you separately a pack that contains an example of such a thing. You'll have to customize it for your system. > > Alternatively, perhaps, one could modify PWSCF to have 2 locations > for > >temporary files. > > Yes, it is a good idea. It seems like the code could have something like 'wfcdir' in addition to 'outdir'. If 'wfcdir' is not defined, it defaults to 'outdir'. Then *.wfc files go to this 'wfcdir', together maybe with *.rho and *.pot files. Once per geometry step PWSCF could copy *.rho and *.pot from 'wfcdir' to 'outdir'. This way the NFS traffic is minimized, and there is always a consistent set of files in 'outdir' useful for restarting the calculation. Kostya __________________________________ Do you Yahoo!? The all-new My Yahoo! - Get yours free! http://my.yahoo.com From g0202429 at nus.edu.sg Wed Dec 1 05:15:11 2004 From: g0202429 at nus.edu.sg (Lee Tiong Seng Norman) Date: Wed, 1 Dec 2004 12:15:11 +0800 Subject: [Pw_forum] Installing PwSCF on Fedora Core Message-ID: <49AEB33EA724D24B886C08FB7871645E101DFA@MBOX23.stu.nus.edu.sg> Hi all, thank you for your help the last time I posted. I have downloaded the intel fortran compiler as well as the MKL library. After submitting the following command ./configure CC=gcc LIBDIRS="/opt/intel/mkl70/lib/32" and got: The following libraries have been found: LIBS= -lfftw -L/opt/intel/mkl70/lib/32 -lmkl_lapack -lmkl_ia32 -lguide -lpthread and typing in "make all" I got the following error message make[1]: *** [memory.x] Error 1 make[1]: Leaving directory `/home/norman/espresso/PW' make: *** [pw] Error 2 any comments? thank you so much for your help best regards Norman Lee Impact Mechanics Laboratory National University of Singapore From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Fri Dec 3 12:05:04 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Fri, 03 Dec 2004 12:05:04 +0100 Subject: [Pw_forum] Installing PwSCF on Fedora Core In-Reply-To: Your message of "Wed, 01 Dec 2004 12:15:11 +0800." <49AEB33EA724D24B886C08FB7871645E101DFA@MBOX23.stu.nus.edu.sg> Message-ID: <200412031105.iB3B54916713@yello.theochem.ruhr-uni-bochum.de> >>> "NL" == Lee Tiong Seng Norman writes: NL> Hi all, NL> thank you for your help the last time I posted. I have downloaded the intel fortran compiler as well as the MKL library. NL> After submitting the following command NL> ./configure CC=gcc LIBDIRS="/opt/intel/mkl70/lib/32" NL> and got: NL> The following libraries have been found: NL> LIBS= -lfftw -L/opt/intel/mkl70/lib/32 -lmkl_lapack -lmkl_ia32 -lguide -lpthread NL> and typing in "make all" I got the following error message NL> make[1]: *** [memory.x] Error 1 NL> make[1]: Leaving directory `/home/norman/espresso/PW' NL> make: *** [pw] Error 2 NL> any comments? norman, unless you post (some of) the output leading up to this error, nobody will be able to help you here. most likely your linker flags are incorrect, but this is impossible to tell without seeing the output. best regards, axel. NL> thank you so much for your help NL> best regards NL> Norman Lee NL> Impact Mechanics Laboratory NL> National University of Singapore NL> _______________________________________________ NL> Pw_forum mailing list NL> Pw_forum at pwscf.org NL> http://www.democritos.it/mailman/listinfo/pw_forum -- ======================================================================= 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 proffess at yandex.ru Fri Dec 3 12:16:55 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Fri, 3 Dec 2004 14:16:55 +0300 (MSK) Subject: [Pw_forum] -D__NEW_PUNCH option In-Reply-To: <20041202210753.83142.qmail@web52005.mail.yahoo.com> References: <20041202210753.83142.qmail@web52005.mail.yahoo.com> Message-ID: <41B04B27.000011.11635@camay.yandex.ru> Dear Kostya, I got your example file, thank you very much. Now I am trying to adopt that for our environment. It is not so simple, because our batch system automatically defines the nodes for the job. > It seems like the code could have something like 'wfcdir' in addition >to 'outdir'. If 'wfcdir' is not defined, it defaults to 'outdir'. >Then *.wfc files go to this 'wfcdir', together maybe with *.rho and >*.pot files. Once per geometry step PWSCF could copy *.rho and *.pot >from 'wfcdir' to 'outdir'. This way the NFS traffic is minimized, and >there is always a consistent set of files in 'outdir' useful for >restarting the calculation. Yes, that's good idea. I will try to implement this, if of course, PWscf team wants to do it by themself. Thanks again, Best wishes, Sergey From proffess at yandex.ru Fri Dec 3 15:59:21 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Fri, 3 Dec 2004 17:59:21 +0300 (MSK) Subject: [Pw_forum] number of sticks 0 Message-ID: <41B07F49.000008.03887@soapbox.yandex.ru> Dear PWscf authors and users, I compiled PWscf code on HP Itanium 1 cluster, using HP compilers and MLIB. The serial version works perfectly, but in parallel mode I git an error: .... mpirun -np 4 ./pw.x -input a.in warning: this is a development version of HP MPI for internal R&D use only Program PWSCF v.2.1.1 starts ... Today is 22004 at 19:12: 2 Parallel version (MPI) Number of processors in use: 4 R & G space division: nprocp = 4 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx =10 npk =40000 lmax = 3 nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from setup : error # -1 Dynamics, you should have no symmetries %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% mpid: MPI Application exited before MPI_Finalize() with status 13 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from data_structure : error # 1 number of sticks 0 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... mpirun exits with status: 13bash-2.05$ This is a test from example03 directory. I looked at sources and found that this problem goes from data_structures routine and defines FFT mesh. I used FFTW library compiled myself. Any hints? Best regards, Sergey From proffess at yandex.ru Fri Dec 3 18:07:23 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Fri, 3 Dec 2004 20:07:23 +0300 (MSK) Subject: [Pw_forum] Problem Message-ID: <41B09D4B.000012.26918@ariel.yandex.ru> Dear PWscf authors anf users, After yersteday discussions about using local disks for temporary files I use them. But I got very strange problem. If I use more than 2 processors (1 nodes) after second step (see output) the code is frozen, but does not stop: ... Total force = 0.014233 Total SCF correction = 0.001033 Entering Dynamics: iteration = 2 time = 0.01162 pico-seconds ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.118003560 Al 0.000000000 0.000000000 -1.414499206 Al 0.500000000 0.500000000 -0.706281386 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.706281386 Al 0.000000000 0.000000000 1.414499206 Al 0.500000000 0.500000000 2.118003560 kinetic energy (Ekin) = 0.00014120 Ry temperature = 2.12234919 K Ekin + Etot (const) = -29.21994544 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 NEW-OLD atomic charge density approx. for the potential If I use NFS directory - no any problems. So, I wonder is it my problem (permissions,etc) or other? thanks, Regards, Sergey From konstantin_kudin at yahoo.com Fri Dec 3 18:29:50 2004 From: konstantin_kudin at yahoo.com (Konstantin Kudin) Date: Fri, 3 Dec 2004 09:29:50 -0800 (PST) Subject: [Pw_forum] -D__NEW_PUNCH option In-Reply-To: <41B04B27.000011.11635@camay.yandex.ru> Message-ID: <20041203172951.33511.qmail@web52006.mail.yahoo.com> --- Sergey Lisenkov wrote: > I got your example file, thank you very much. Now I am trying to > adopt that for our environment. It is not so simple, because our > batch system automatically defines the nodes for the job. So does ours! That script was getting a list of nodes from the corresponding environment variable ($LOADL_PROCESSOR_LIST), and then manipulated it. I think in other batch systems there are other variables for the node list, that are set by the system. Kostya __________________________________ Do you Yahoo!? Jazz up your holiday email with celebrity designs. Learn more. http://celebrity.mail.yahoo.com From konstantin_kudin at yahoo.com Fri Dec 3 18:36:41 2004 From: konstantin_kudin at yahoo.com (Konstantin Kudin) Date: Fri, 3 Dec 2004 09:36:41 -0800 (PST) Subject: [Pw_forum] Problem In-Reply-To: <41B09D4B.000012.26918@ariel.yandex.ru> Message-ID: <20041203173641.31856.qmail@web52004.mail.yahoo.com> I am not sure if this is the same thing, but anyway ... The version 2.0 at some point also got frozen in a similar way during the step of reading wavefunction files from 'file', if those existed only on some nodes but not the others. For example, if there were 8 nodes running (2 4-way boxes), and one of them had *.wfc1, *.wfc2, *.wfc3, *.wfc4 on the local temporary space, and the other node did NOT have *.wfc5-*.wfc8, then the code would get frozen while trying to read the wavefunctions. Perhaps, somehow the nodes get moved around and the *.wfcN files do not correspond to the earlier order? Kostya --- Sergey Lisenkov wrote: > Dear PWscf authors anf users, > > After yersteday discussions about using local disks for temporary > files I use them. But I got very strange problem. If I use more than > 2 processors (1 nodes) after second step (see output) the code is > frozen, but does not stop: > ... > Total force = 0.014233 Total SCF correction = > 0.001033 > > Entering Dynamics: iteration = 2 > time = 0.01162 pico-seconds > > ATOMIC_POSITIONS (alat) > Al 0.500000000 0.500000000 -2.118003560 > Al 0.000000000 0.000000000 -1.414499206 > Al 0.500000000 0.500000000 -0.706281386 > Al 0.000000000 0.000000000 0.000000000 > Al 0.500000000 0.500000000 0.706281386 > Al 0.000000000 0.000000000 1.414499206 > Al 0.500000000 0.500000000 2.118003560 > > > kinetic energy (Ekin) = 0.00014120 Ry > temperature = 2.12234919 K > Ekin + Etot (const) = -29.21994544 Ry > > Linear momentum : 0.0000000000 0.0000000000 > 0.0000000000 > > NEW-OLD atomic charge density approx. for the potential > > > If I use NFS directory - no any problems. So, I wonder is it my > problem (permissions,etc) or other? > > thanks, > Regards, > Sergey > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From proffess at yandex.ru Sat Dec 4 11:41:05 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Sat, 4 Dec 2004 13:41:05 +0300 (MSK) Subject: [Pw_forum] Problem In-Reply-To: <20041203173641.31856.qmail@web52004.mail.yahoo.com> References: <20041203173641.31856.qmail@web52004.mail.yahoo.com> Message-ID: <41B19441.000008.21105@ariel.yandex.ru> Dear Kostya, Thank you very much for your message. It seems this is the same problem. So, how to find a solution? Sergey From konstantin_kudin at yahoo.com Sat Dec 4 21:42:39 2004 From: konstantin_kudin at yahoo.com (Konstantin Kudin) Date: Sat, 4 Dec 2004 12:42:39 -0800 (PST) Subject: [Pw_forum] Problem In-Reply-To: <41B19441.000008.21105@ariel.yandex.ru> Message-ID: <20041204204239.62529.qmail@web52002.mail.yahoo.com> --- Sergey Lisenkov wrote: > Thank you very much for your message. It seems this is the same > problem. So, how to find a solution? Well, in my case I just stopped reading the wavefunction files, and the issue went away. My problem occured at the very start, and was easy to avoid like that. It is not 100% clear what is really going on in your calculations. It seems like you get a problem after wavefunction files were already updated once at the first step. Were they? Perhaps, Paolo Giannozzi could say something here ... If the cpus are getting shuffled around, then some print statements could reveal that. Do you have the same problem if you just use the regular BFGS optimizer? Is there any reason to stick to an MD style optimization ? Sorry I cannot be of more help ... Kostya __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From sunsr at ihep.ac.cn Sun Dec 5 03:51:13 2004 From: sunsr at ihep.ac.cn (Shaorui Sun) Date: Sun, 5 Dec 2004 10:51:13 +0800 Subject: [Pw_forum] quaetions about phonon calculation Message-ID: <200412050229.iB52Tdi3007559@mail.ihep.ac.cn> Dear all: When I calculate the phonon of ZnO with hexagonal structure, the gamma point is done sucessfully. But for other points, such as (0.1, 0, 0), whose input file as follows: ----------------------------------------------------------- phonons of ZnO at 0.1 &inputph tr2_ph=1.0d-14, prefix='ZnO', amass(1)=65.39, amass(2)=15.999, outdir='/home/wien2k/pwwork/ZnO/', fildyn='ZnO-0.1.dynG', / 0.1 0.0 0.0 ----------------------------------------------------------------- the error information always come out as follows: --------------------------------------------------- Ultrasoft (Vanderbilt) Pseudopotentials nbndx = 22 nbnd = 22 natomwfc = 20 npwx = 496 nelec = 36.00 nkb = 52 ngl = 242 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from phq_readin : error # 1 Wrong iswitch %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... --------------------------------------------- Who could tell me how to solve it, and how to select the phonon wavevectors? Best Regards! S. R. Sun --------------------------------------------- Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences P. O. Box 918, 100049 Beijing P. R. China Tel: 0086+10 88236710 email:sunsr at ihep.ac.cn From proffess at yandex.ru Mon Dec 6 12:48:25 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Mon, 6 Dec 2004 14:48:25 +0300 (MSK) Subject: [Pw_forum] Problem In-Reply-To: <20041204204239.62529.qmail@web52002.mail.yahoo.com> References: <20041204204239.62529.qmail@web52002.mail.yahoo.com> Message-ID: <41B44709.00017C.08795@tide.yandex.ru> Dear Kostya, I tried different examples (bfgs, damp, md) - the problem is same. Best regards, Sergey From hushujun at mail.sdu.edu.cn Mon Dec 6 16:09:00 2004 From: hushujun at mail.sdu.edu.cn (=?gb2312?B?uvrK9778?=) Date: Mon, 06 Dec 2004 23:09:00 +0800 Subject: [Pw_forum] Re: about Pwscf, from shandong university,China Message-ID: <302345740.05332@mail.sdu.edu.cn> Dear Dr, The pseudopotential file gives folowing information in the block of : SLA PW PBE PBE PBE Exchange-Correlation functional 4.00000000000 Z valence -10.71556050100 Total energy And the samiliar information appears in the output file of pw calculation.What is mean by "Total energy" above? Just including the valence electrons? And how can i get the "real" totle energy from the output file? Best wishes Shujun Hu From eyvaz_isaev at yahoo.com Mon Dec 6 16:11:10 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Mon, 6 Dec 2004 07:11:10 -0800 (PST) Subject: [Pw_forum] quaetions about phonon calculation In-Reply-To: <200412050229.iB52Tdi3007559@mail.ihep.ac.cn> Message-ID: <20041206151110.36360.qmail@web60302.mail.yahoo.com> Hi, In my experience it means that your previous nscf calculations were not complete for some reason. Check your *.nscf.out files. Hope it helps. Bests, Eyvaz. --- Shaorui Sun wrote: > Dear all: > When I calculate the phonon of ZnO with > hexagonal structure, the gamma point is done > sucessfully. But for other points, such as (0.1, 0, > 0), whose input file as follows: > > ----------------------------------------------------------- > phonons of ZnO at 0.1 > &inputph > tr2_ph=1.0d-14, > prefix='ZnO', > amass(1)=65.39, > amass(2)=15.999, > outdir='/home/wien2k/pwwork/ZnO/', > fildyn='ZnO-0.1.dynG', > / > 0.1 0.0 0.0 > ----------------------------------------------------------------- > the error information always come out as follows: > --------------------------------------------------- > Ultrasoft (Vanderbilt) Pseudopotentials > > nbndx = 22 nbnd = 22 natomwfc = > 20 npwx = 496 > nelec = 36.00 nkb = 52 ngl = > 242 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from phq_readin : error # 1 > Wrong iswitch > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping ... > --------------------------------------------- > Who could tell me how to solve it, and how to select > the phonon wavevectors? > > Best Regards! > S. R. Sun > --------------------------------------------- > Beijing Synchrotron Radiation Facility > Institute of High Energy Physics > Chinese Academy of Sciences > P. O. Box 918, 100049 Beijing > P. R. China > Tel: 0086+10 88236710 > email:sunsr at ihep.ac.cn > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? All your favorites on one personal page ? Try My Yahoo! http://my.yahoo.com From govea at ipicyt.edu.mx Mon Dec 6 20:03:15 2004 From: govea at ipicyt.edu.mx (Edgar JIMENEZ-GOVEA) Date: Mon, 06 Dec 2004 13:03:15 -0600 Subject: [Pw_forum] espresso+5.2pgi Message-ID: <1102359795.2838.8.camel@nomada.ipicyt.edu.mx> I have a problem when I compile espresso, alredy add these line after 505 dt2 = delt * delt in the file cell_base.f90.. regards -- --------------------------- Edgar Jimenez Govea. Centro Nacional de Superc?mputo CNS-IPICyT Instituto Potosino de Investigaci?n Cient?fica y Tecnol?gica, AC Tel.: +52(444)834-2000 Fax: +52(444)834-2010 From xywu at imr.ac.cn Tue Dec 7 04:10:53 2004 From: xywu at imr.ac.cn (xywu) Date: Tue, 7 Dec 2004 11:10:53 +0800 Subject: [Pw_forum] cluster and band calculation in PWscf Message-ID: <000501c4dc0a$5ca557e0$338248d2@www> Hi, Dear all pwscf users, how to use the pwscf to perform cluster calculation. The other is what's the difference between cluster calculation and band calculation, only the boundary condition? I'm a beginer in this field. Thank you in advance! From silviu at Princeton.EDU Tue Dec 7 05:46:06 2004 From: silviu at Princeton.EDU (Silviu Zilberman) Date: Mon, 06 Dec 2004 23:46:06 -0500 Subject: [Pw_forum] SEGV error with ph.x Message-ID: <41B5358E.6070207@Princeton.EDU> Hi, I am running a simple test case of HCN molecule in vacuum with the ph.x code (the gamma point code seems not to support yet ultrasoft PP). The program ends with a SEGV that I traced to be in subroutine solve_e(), at line 349: write(iunrec) dr2, dvscfin I use Espresso2.1.1 on an intel cluster (RedHat) with intel compiler 8.1. Below are more details (debugger output, and input files). Any suggestions are greatly appreciated. Thanks, Silviu. ================================================================== Debbuger output: Thread received signal SEGV stopped at [subroutine solve_e():349 0x081b559f] 349 write(iunrec) dr2, dvscfin (idb) p dr2 7.3841959271995015e-08 (idb) p iunrec 99 (idb) p dvscfin (1,1,1) (-2.8466913223266599, 0) (2,1,1) (-3.6325173854827879, 0) (3,1,1) (-3.985181331634521, 0) (4,1,1) (-3.5353976726531982, 0) (5,1,1) (-3.1116700172424316, 0) (6,1,1) (-3.5572616577148435, 0) (7,1,1) (-2.7180039644241329, 0) (8,1,1) (-3.4988471031188961, 0) (9,1,1) (-3.1163440227508543, 0) (10,1,1) (-2.5414211511611935, 0) (11,1,1) (-2.6584623813629147, 0) (12,1,1) (-1.1985895156860351, 0) (13,1,1) (-1.3288981556892394, 0) (14,1,1) (-1.6060824871063231, 0) (15,1,1) (-0.92308571338653556, 0) (16,1,1) (-0.67997025251388543, 0) (17,1,1) (-0.54657442569732662, 0) (18,1,1) (0.72354159355163572, 0) (19,1,1) (-2.5153556346893309, 0) (20,1,1) (-2.5364445686340331, 0) (21,1,1) (-0.10039620846509933, 0) (22,1,1) (0.85398633480072017, 0) (23,1,1) (0.20967396199703214, 0) ... ================================================================== Input file for pw.x calculation: &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '/home/lotus/silviu/Work/Pot/', outdir='/scratch/silviu/HCN/' title='Test HCN gamma only' prefix='HCN' tprnfor=.true., etot_conv_thr=1e-8, forc_conv_thr=1e-6, / &system ibrav=1, celldm(1) =15.0, nat=3, ntyp= 3, ecutwfc =30.0, nosym=.true., / &electrons diagonalization='davidson', diago_david_ndim=8, mixing_mode='plain', mixing_beta = 0.7, conv_thr = 1.0d-8, / &ions ion_dynamics='bfgs', upscale=100, / ATOMIC_SPECIES C 12.000 C_pbe_yw_1.van H 1.0079 H_pbe_yw_1.van N 14.0067 007-N-gpbe--bm.van ATOMIC_POSITIONS (angstrom) C 0.0000 0.0000 0.0000 H 1.06501 0.0000 0.0000 N -1.15324 0.0000 0.0000 K_POINTS 1 0.0 0.0 0.0 1.0 ================================================================== Input file for ph.x calculation: normal modes for HCN &inputph tr2_ph=1.0d-10, niter_ph=80, prefix='HCN', amass(1)=12.000, amass(2)=1.0079, amass(3)=14.0067, outdir='/scratch/silviu/HCN/', epsil=.true., trans=.true., fildyn='HCN.dyn' / 0.0 0.0 0.0 -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Zilberman Silviu 213 Frick Laboratory, Department of Chemistry, Princeton University Princeton, NJ 08544, USA phone: 609-258-1834 fax: 609-258-6746 silviu at Princeton.EDU %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -------------- next part -------------- A non-text attachment was scrubbed... Name: silviu.vcf Type: text/x-vcard Size: 271 bytes Desc: not available Url : /pipermail/attachments/20041206/cb7def08/attachment.vcf From mashihua at aphy.iphy.ac.cn Mon Dec 6 15:07:07 2004 From: mashihua at aphy.iphy.ac.cn (=?iso-8859-1?Q?=C2=ED=CA=BF=BB=AA?=) Date: Mon, 06 Dec 2004 14:07:07 GMT Subject: [Pw_forum] the problem about installment Message-ID: <20041206140707.24948.eqmail@aphy.iphy.ac.cn> Hi, everyone! I am a beginner and I came across a problem when I tried to install the pwscf software. My OS is Federa core 2 . The error information is followed. If you know the answer, please tell me how to solve it in detail. I am not familiar to linux system. [root at localhost pwscf]# ./configure checking build system type... i686-pc-linux-gnu checking architecture... linux32 checking for mpif90... no checking for ifort... ifort checking for Fortran 77 compiler default output file name... a.out checking whether the Fortran 77 compiler works... yes checking whether we are cross compiling... no checking for suffix of executables... checking for suffix of object files... o checking whether we are using the GNU Fortran 77 compiler... no checking whether ifort accepts -g... yes checking version of ifort... ifort 8.1 checking for ifort... ifort checking whether we are using the GNU Fortran 77 compiler... no checking whether ifort accepts -g... yes checking for icc... no checking for ecc... no checking for gcc... gcc checking whether we are using the GNU C compiler... yes checking whether gcc accepts -g... yes checking for gcc option to accept ANSI C... none needed checking version of gcc... gcc 3.3.3 setting FFLAGS... -O2 -tpp6 -assume byterecl setting F90FLAGS... $(FFLAGS) -nomodule setting CFLAGS... -O3 -fomit-frame-pointer checking how to run the C preprocessor... gcc -E setting CPP... cpp setting CPPFLAGS... -P -traditional setting LD... ifort setting LDFLAGS... setting AR... ar setting ARFLAGS... ruv checking whether Fortran files must be preprocessed... no checking for library containing zggev... no in /usr/local/lib: checking for library containing zggev... no in /opt/intel/mkl701/lib/32: checking for library containing zggev... no in /opt/intel/mkl70/lib/32: checking for library containing zggev... no in /opt/intel/mkl/mkl61/lib/32: checking for library containing zggev... no in /opt/intel/mkl/lib/32: checking for library containing zggev... no in /opt/intel/mkl61/lib/32: checking for library containing zggev... no in /cineca/lib: checking for library containing zggev... no in /cineca/prod/intel/lib: checking for library containing zggev... no in /opt/intel_fc_80/lib: checking for library containing zggev... no checking for library containing fftwnd... no in /usr/local/lib: checking for library containing fftwnd... no in /opt/intel/mkl701/lib/32: checking for library containing fftwnd... no in /opt/intel/mkl70/lib/32: checking for library containing fftwnd... no in /opt/intel/mkl/mkl61/lib/32: checking for library containing fftwnd... no in /opt/intel/mkl/lib/32: checking for library containing fftwnd... no in /opt/intel/mkl61/lib/32: checking for library containing fftwnd... no in /cineca/lib: checking for library containing fftwnd... no in /cineca/prod/intel/lib: checking for library containing fftwnd... no in /opt/intel_fc_80/lib: checking for library containing fftwnd... no checking for library containing dgemm... no in /usr/local/lib: checking for library containing dgemm... no in /opt/intel/mkl701/lib/32: checking for library containing dgemm... no in /opt/intel/mkl70/lib/32: checking for library containing dgemm... no in /opt/intel/mkl/mkl61/lib/32: checking for library containing dgemm... no in /opt/intel/mkl/lib/32: checking for library containing dgemm... no in /opt/intel/mkl61/lib/32: checking for library containing dgemm... no in /cineca/lib: checking for library containing dgemm... no in /cineca/prod/intel/lib: checking for library containing dgemm... no in /opt/intel_fc_80/lib: checking for library containing dgemm... no checking for library containing dgemm... -lblas checking for library containing zggev... -llapack checking for library containing mpi_init... no setting LIBS... -llapack -lblas checking for library containing mpi_init... (cached) no checking for library containing zggev... (cached) -llapack checking for library containing fftwnd... (cached) no setting DFLAGS... -D__LINUX -D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW setting FDFLAGS... $(DFLAGS) setting RANLIB... echo setting MYLIB... checking module dependencies... done configure: creating ./config.status config.status: creating make.sys config.status: creating make.rules ----------------------------------------------------------------- ESPRESSO can take advantage of several optimized numerical libraries (essl, fftw, mkl...). This configure script attempts to find them, but may fail if they have been installed in non-standard locations. The following libraries have been found: LIBS= -llapack -lblas If any libraries are missing, you may specify a list of directories to search and retry, as follows: ./configure LIBDIRS="list of directories, separated by spaces" For more information, read README.install or the ESPRESSO User's Guide. ----------------------------------------------------------------- ---------------------------------------------- WARNING: parallel environment not detected this program will run in single-processor mode Thank you in advance! From giannozz at nest.sns.it Tue Dec 7 09:23:10 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 7 Dec 2004 09:23:10 +0100 Subject: [Pw_forum] the problem about installment In-Reply-To: <20041206140707.24948.eqmail@aphy.iphy.ac.cn> References: <20041206140707.24948.eqmail@aphy.iphy.ac.cn> Message-ID: <200412070923.10125.giannozz@nest.sns.it> On Monday 06 December 2004 15:07, ?????? wrote: > The error information is followed. there is no error -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Tue Dec 7 09:32:23 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 7 Dec 2004 09:32:23 +0100 Subject: [Pw_forum] espresso+5.2pgi In-Reply-To: <1102359795.2838.8.camel@nomada.ipicyt.edu.mx> References: <1102359795.2838.8.camel@nomada.ipicyt.edu.mx> Message-ID: <200412070932.23685.giannozz@nest.sns.it> On Monday 06 December 2004 20:03, Edgar JIMENEZ-GOVEA wrote: > I have a problem when I compile espresso which problem? -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Tue Dec 7 10:14:47 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 7 Dec 2004 10:14:47 +0100 Subject: [Pw_forum] quaetions about phonon calculation In-Reply-To: <200412050229.iB52Tdi3007559@mail.ihep.ac.cn> References: <200412050229.iB52Tdi3007559@mail.ihep.ac.cn> Message-ID: <200412071014.47955.giannozz@nest.sns.it> On Sunday 05 December 2004 03:51, Shaorui Sun wrote: > When I calculate the phonon of ZnO with hexagonal structure, > the gamma point is done sucessfully. But for other points, such > as (0.1, 0, 0), ...you need to perform a non self-consistent calculation first. See the documentation and the examples Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Tue Dec 7 10:17:35 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 7 Dec 2004 10:17:35 +0100 Subject: [Pw_forum] SEGV error with ph.x In-Reply-To: <41B5358E.6070207@Princeton.EDU> References: <41B5358E.6070207@Princeton.EDU> Message-ID: <200412071017.35125.giannozz@nest.sns.it> On Tuesday 07 December 2004 05:46, Silviu Zilberman wrote: > I am running a simple test case of HCN molecule in vacuum with the ph.x > code [...]. The program ends with a SEGV that I traced to be in subroutine > solve_e(), at line 349 unless it is a well hidden bug, it looks like a compiler problem. Try different versions of the compiler, or different machines Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From mousumi at jncasr.ac.in Tue Dec 7 14:31:53 2004 From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly) Date: Tue, 7 Dec 2004 19:01:53 +0530 (IST) Subject: [Pw_forum] (no subject) Message-ID: <33108.202.41.111.151.1102426313.squirrel@202.41.111.151> dear users, i was doing the phonon calculations on some atomic clusters. for most of these clusters, i get correct frequencies, eigenvectors etc. but for a few clusters, for the last representation of the cluster, the |ddv_scf|^2 does not converge, instead |ddv_scf|^2 goes on increasing and goes to a very high value. it always happens for the last representation only and never for any of the middle representation and though the maximum number of iterations are given as 50 but for this representation (for which it does not converge), it goes up to 100 iterations. i did decrease the value of 'alpha_mix' but it didn't help. could you please tell me, what could be the problem? thanks, mousumi From proffess at yandex.ru Tue Dec 7 17:54:09 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Tue, 7 Dec 2004 19:54:09 +0300 (MSK) Subject: [Pw_forum] Problem In-Reply-To: <20041204204239.62529.qmail@web52002.mail.yahoo.com> References: <20041204204239.62529.qmail@web52002.mail.yahoo.com> Message-ID: <41B5E031.000001.18215@colgate.yandex.ru> Dear Kostya, you know, I got the same "frozen situation", when I try to do variable-cell dynamics. But I used NFS disk and PWscf is frozen again after 2 steps: Program PWSCF v.2.1.1 starts ... Today is 7Dec2004 at 19:43:51 Parallel version (MPI) Number of processors in use: 18 R & G space division: nprocp = 18 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx =10 npk =40000 lmax = 3 nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8 Planes per process (thick) : nr3 = 80 npp = 5 ncplane = 2640 Planes per process (smooth): nr3s= 72 npps= 4 ncplanes= 2376 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 5 98 4730 4 94 4480 26 656 2 5 98 4730 4 94 4478 27 655 3 5 98 4730 4 94 4480 27 655 4 5 98 4730 4 94 4486 26 654 5 5 98 4730 4 94 4480 26 656 6 5 98 4730 4 95 4489 26 656 7 5 98 4730 4 95 4485 26 654 8 5 98 4730 4 95 4485 26 654 9 4 98 4730 4 95 4487 26 654 10 4 98 4730 4 95 4483 26 654 11 4 98 4730 4 94 4480 26 654 12 4 98 4730 4 94 4482 26 654 13 4 98 4728 4 94 4480 26 654 14 4 98 4724 4 94 4476 26 654 15 4 98 4724 4 94 4472 27 655 16 4 98 4724 4 94 4474 28 654 17 4 98 4724 4 94 4472 26 654 18 4 97 4723 4 94 4478 26 654 0 80 1763 85107 72 1697 80647 473 11781 bravais-lattice index = 8 lattice parameter (a_0) = 8.0748 a.u. unit-cell volume = 2883.5668 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 145.0000 Ry convergence threshold = 1.0E-06 beta = 0.1500 number of iterations used = 7 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) iswitch = 3 nstep = **** celldm(1)= 8.074803 celldm(2)= 2.340276 celldm(3)= 2.340276 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.340276 0.000000 ) a(3) = ( 0.000000 0.000000 2.340276 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.427300 0.000000 ) b(3) = ( 0.000000 0.000000 0.427300 ) PSEUDO 1 is B (US) zval = 3.0 lmax= 1 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 781 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100 PSEUDO 2 is N (US) zval = 5.0 lmax= 1 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 729 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential B 3.00 10.81110 B ( 1.00) N 5.00 14.00674 N ( 1.00) cell mass = 15.08744 UMA No symmetry! Cartesian axes site n. atom positions (a_0 units) 1 N tau( 1) = ( 0.4993804 -0.1221248 0.2955561 ) 2 B tau( 2) = ( 0.1642459 -0.0857586 0.2955638 ) 3 B tau( 3) = ( -0.3356975 0.0260137 0.5652328 ) 4 N tau( 4) = ( -0.0006116 0.0002668 0.5910044 ) 5 B tau( 5) = ( 0.1642593 0.2957787 0.6767961 ) 6 N tau( 6) = ( 0.4993832 0.2957965 0.7132159 ) 7 B tau( 7) = ( -0.3357281 0.0257259 0.0257129 ) 8 B tau( 8) = ( -0.3357254 0.5654183 0.5649323 ) 9 N tau( 9) = ( -0.0006333 0.5911870 0.5906732 ) 10 N tau( 10) = ( 0.4993471 0.7132579 0.2950897 ) 11 B tau( 11) = ( 0.1642120 0.6768934 0.2951413 ) 12 B tau( 12) = ( -0.3357535 0.5651029 0.0254115 ) 13 N tau( 13) = ( -0.0006388 -0.0000407 0.0000457 ) 14 N tau( 14) = ( -0.0006613 0.5908415 -0.0002828 ) 15 N tau( 15) = ( 0.4993523 0.2953286 -0.1226120 ) 16 B tau( 16) = ( 0.1642320 0.2953550 -0.0861093 ) number of k points= 3 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0833333 0.0000000 0.0000000), wk = 0.6666667 k( 2) = ( 0.2500000 0.0000000 0.0000000), wk = 0.6666667 k( 3) = ( 0.4166667 0.0000000 0.0000000), wk = 0.6666667 G cutoff = 239.4816 ( 85107 G-vectors) FFT grid: ( 32, 80, 80) G cutoff = 231.2236 ( 80647 G-vectors) smooth grid: ( 32, 72, 72) nbndx = 128 nbnd = 32 natomwfc = 64 npwx = 574 nelec = 64.00 nkb = 128 ngl = 4730 Initial potential from superposition of free atoms Starting wfc are atomic total cpu time spent up to now is 4.79 secs Self-consistent Calculation iteration # 1 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.02 secs total energy = -208.10720991 ryd estimated scf accuracy < 3.25606013 ryd iteration # 2 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 5.09E-03, avg # of iterations = 1.3 total cpu time spent up to now is 8.79 secs total energy = -208.82465604 ryd estimated scf accuracy < 1.56463136 ryd iteration # 3 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 2.44E-03, avg # of iterations = 2.3 total cpu time spent up to now is 10.89 secs total energy = -209.44549531 ryd estimated scf accuracy < 0.16948246 ryd iteration # 4 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 2.65E-04, avg # of iterations = 2.3 total cpu time spent up to now is 12.98 secs total energy = -209.47783435 ryd estimated scf accuracy < 0.10070496 ryd iteration # 5 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 1.57E-04, avg # of iterations = 2.3 total cpu time spent up to now is 15.45 secs total energy = -209.48609317 ryd estimated scf accuracy < 0.02032163 ryd iteration # 6 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 3.18E-05, avg # of iterations = 2.7 total cpu time spent up to now is 17.24 secs total energy = -209.48646142 ryd estimated scf accuracy < 0.01660795 ryd iteration # 7 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 2.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 19.01 secs total energy = -209.49166262 ryd estimated scf accuracy < 0.00417486 ryd iteration # 8 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 6.52E-06, avg # of iterations = 2.7 total cpu time spent up to now is 21.11 secs total energy = -209.49352509 ryd estimated scf accuracy < 0.00117656 ryd iteration # 9 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 1.84E-06, avg # of iterations = 2.3 total cpu time spent up to now is 23.08 secs total energy = -209.49335203 ryd estimated scf accuracy < 0.00183403 ryd iteration # 10 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 1.84E-06, avg # of iterations = 2.7 total cpu time spent up to now is 25.19 secs total energy = -209.49404888 ryd estimated scf accuracy < 0.00014904 ryd iteration # 11 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 2.33E-07, avg # of iterations = 3.7 total cpu time spent up to now is 27.54 secs total energy = -209.49413146 ryd estimated scf accuracy < 0.00000388 ryd iteration # 12 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 6.07E-09, avg # of iterations = 4.3 total cpu time spent up to now is 30.11 secs total energy = -209.49413365 ryd estimated scf accuracy < 0.00000433 ryd total cpu time spent up to now is 32.20 secs End of self-consistent calculation ! total energy = -209.49413488 ryd estimated scf accuracy < 0.00000065 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00001007 0.00016467 -0.00001999 atom 2 type 1 force = -0.00001424 0.00001237 0.00003827 atom 3 type 1 force = -0.00004530 0.00010475 -0.00005932 atom 4 type 2 force = 0.00003382 0.00014103 -0.00018160 atom 5 type 1 force = -0.00003876 0.00003243 -0.00013273 atom 6 type 2 force = -0.00003223 -0.00000721 -0.00017324 atom 7 type 1 force = -0.00004009 0.00007679 0.00013730 atom 8 type 1 force = -0.00000606 -0.00004819 -0.00006458 atom 9 type 2 force = -0.00001970 -0.00014764 -0.00014193 atom 10 type 2 force = 0.00002075 -0.00018103 0.00001522 atom 11 type 1 force = 0.00002795 -0.00008695 -0.00000023 atom 12 type 1 force = 0.00001893 -0.00002804 0.00014747 atom 13 type 2 force = 0.00004076 0.00010451 0.00006335 atom 14 type 2 force = 0.00007473 -0.00016426 0.00006457 atom 15 type 2 force = 0.00000220 -0.00002651 0.00026057 atom 16 type 1 force = -0.00001268 0.00005328 0.00004687 Total force = 0.000647 Total SCF correction = 0.001402 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= -1.94 -0.00001858 0.00000014 -0.00000017 -2.73 0.02 -0.03 0.00000014 -0.00001029 -0.00000002 0.02 -1.51 0.00 -0.00000017 -0.00000002 -0.00001067 -0.03 0.00 -1.57 Parrinello-Rahman Damped Cell-Dynamics Minimization convergence thresholds: EPSE = 0.10E-03 EPSF = 0.40E-03 EPSP = 0.50E+00 Entering Dynamics; it = 1 time = 0.00000 pico-seconds new lattice vectors (alat unit) : 0.999999960 0.000000000 0.000000000 0.000000000 2.340276143 0.000000000 -0.000000001 0.000000000 2.340276143 new unit-cell volume = 2883.5666 (a.u.)^3 new positions in cryst coord N 0.499380448 -0.052183941 0.126291113 B 0.164245854 -0.036644631 0.126294431 B -0.335697516 0.011115641 0.241523960 N -0.000611582 0.000114005 0.252536172 B 0.164259343 0.126386219 0.289194955 N 0.499383204 0.126393838 0.304757172 B -0.335728076 0.010992689 0.010987113 B -0.335725411 0.241603240 0.241395573 N -0.000633330 0.252614195 0.252394656 N 0.499347077 0.304775112 0.126091828 B 0.164211956 0.289236550 0.126113890 B -0.335753463 0.241468487 0.010858335 N -0.000638785 -0.000017395 0.000019527 N -0.000661288 0.252466555 -0.000120820 N 0.499352259 0.126193896 -0.052392090 B 0.164231976 0.126205211 -0.036794508 new positions in cart coord (alat unit) N 0.499380428 -0.122124831 0.295556079 B 0.164245847 -0.085758556 0.295563844 B -0.335697502 0.026013669 0.565232761 N -0.000611582 0.000266803 0.591004378 B 0.164259337 0.295778652 0.676796053 N 0.499383184 0.295796484 0.713215939 B -0.335728063 0.025725927 0.025712879 B -0.335725397 0.565418298 0.564932301 N -0.000633330 0.591186974 0.590673191 N 0.499347057 0.713257923 0.295089698 B 0.164211950 0.676893397 0.295141328 B -0.335753450 0.565102940 0.025411502 N -0.000638785 -0.000040709 0.000045699 N -0.000661288 0.590841456 -0.000282752 N 0.499352239 0.295328564 -0.122611959 B 0.164231970 0.295355045 -0.086109309 Ekin = 0.00000000 Ryd T = 0.0 K Etot = -209.49413488 NEW-OLD atomic charge density approx. for the potential NEW K-POINTS 0.0833333 0.0000000 0.0000000 0.6666667 0.2500000 0.0000000 0.0000000 0.6666667 0.4166667 0.0000000 0.0000000 0.6666667 total cpu time spent up to now is 41.82 secs Self-consistent Calculation iteration # 1 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 1.00E-05, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization (with overlap) ethr = 9.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 44.79 secs End of self-consistent calculation ! total energy = -209.49415398 ryd estimated scf accuracy < 0.00000068 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00002733 -0.00001631 0.00000017 atom 2 type 1 force = -0.00004559 0.00001704 0.00002749 atom 3 type 1 force = -0.00004336 0.00011056 -0.00002767 atom 4 type 2 force = -0.00000177 0.00002277 -0.00011466 atom 5 type 1 force = -0.00002565 0.00004549 -0.00012336 atom 6 type 2 force = -0.00000297 -0.00002501 -0.00003472 atom 7 type 1 force = -0.00000558 0.00008407 0.00010816 atom 8 type 1 force = 0.00002779 -0.00005580 -0.00003582 atom 9 type 2 force = -0.00001384 -0.00007975 -0.00010757 atom 10 type 2 force = 0.00000353 -0.00000007 -0.00000444 atom 11 type 1 force = -0.00000348 -0.00009170 0.00000976 atom 12 type 1 force = 0.00002145 -0.00003381 0.00011541 atom 13 type 2 force = 0.00004664 0.00003672 0.00002990 atom 14 type 2 force = 0.00003904 -0.00004607 -0.00000093 atom 15 type 2 force = 0.00003154 -0.00000831 0.00012058 atom 16 type 1 force = -0.00000043 0.00004016 0.00003770 Total force = 0.000380 Total SCF correction = 0.002323 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= -2.11 -0.00001899 0.00000014 -0.00000017 -2.79 0.02 -0.03 0.00000014 -0.00001184 0.00000000 0.02 -1.74 0.00 -0.00000017 0.00000000 -0.00001211 -0.03 0.00 -1.78 Entering Dynamics; it = 2 time = 0.00005 pico-seconds new lattice vectors (alat unit) : 0.999999859 0.000000001 -0.000000001 0.000000001 2.340276117 0.000000000 -0.000000002 0.000000000 2.340276116 new unit-cell volume = 2883.5663 (a.u.)^3 new positions in cryst coord N 0.499380447 -0.052183941 0.126291113 B 0.164245853 -0.036644631 0.126294431 B -0.335697516 0.011115641 0.241523960 N -0.000611582 0.000114005 0.252536171 B 0.164259343 0.126386219 0.289194954 N 0.499383204 0.126393838 0.304757172 B -0.335728076 0.010992690 0.010987114 B -0.335725411 0.241603239 0.241395573 N -0.000633330 0.252614194 0.252394655 N 0.499347077 0.304775112 0.126091828 B 0.164211956 0.289236549 0.126113890 B -0.335753462 0.241468487 0.010858336 N -0.000638785 -0.000017395 0.000019527 N -0.000661288 0.252466555 -0.000120820 N 0.499352260 0.126193896 -0.052392089 B 0.164231976 0.126205211 -0.036794508 new positions in cart coord (alat unit) N 0.499380377 -0.122124830 0.295556075 B 0.164245830 -0.085758555 0.295563841 B -0.335697469 0.026013669 0.565232755 N -0.000611582 0.000266803 0.591004369 B 0.164259319 0.295778650 0.676796043 N 0.499383134 0.295796481 0.713215931 B -0.335728029 0.025725929 0.025712882 B -0.335725363 0.565418291 0.564932295 N -0.000633330 0.591186966 0.590673183 N 0.499347007 0.713257916 0.295089694 B 0.164211933 0.676893389 0.295141325 B -0.335753415 0.565102933 0.025411504 N -0.000638785 -0.000040709 0.000045699 N -0.000661287 0.590841450 -0.000282753 N 0.499352190 0.295328561 -0.122611955 B 0.164231953 0.295355042 -0.086109308 Ekin = 0.00000000 Ryd T = 0.0 K Etot = -209.49415398 NEW-OLD atomic charge density approx. for the potential I guess there are some hidden problems in the code. Did you have the same problem? Best wishes, Sergey From proffess at yandex.ru Tue Dec 7 17:54:14 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Tue, 7 Dec 2004 19:54:14 +0300 (MSK) Subject: [Pw_forum] Problem In-Reply-To: <20041204204239.62529.qmail@web52002.mail.yahoo.com> References: <20041204204239.62529.qmail@web52002.mail.yahoo.com> Message-ID: <41B5E036.0000B5.00830@tide.yandex.ru> Dear Kostya, you know, I got the same "frozen situation", when I try to do variable-cell dynamics. But I used NFS disk and PWscf is frozen again after 2 steps: Program PWSCF v.2.1.1 starts ... Today is 7Dec2004 at 19:43:51 Parallel version (MPI) Number of processors in use: 18 R & G space division: nprocp = 18 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx =10 npk =40000 lmax = 3 nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8 Planes per process (thick) : nr3 = 80 npp = 5 ncplane = 2640 Planes per process (smooth): nr3s= 72 npps= 4 ncplanes= 2376 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 5 98 4730 4 94 4480 26 656 2 5 98 4730 4 94 4478 27 655 3 5 98 4730 4 94 4480 27 655 4 5 98 4730 4 94 4486 26 654 5 5 98 4730 4 94 4480 26 656 6 5 98 4730 4 95 4489 26 656 7 5 98 4730 4 95 4485 26 654 8 5 98 4730 4 95 4485 26 654 9 4 98 4730 4 95 4487 26 654 10 4 98 4730 4 95 4483 26 654 11 4 98 4730 4 94 4480 26 654 12 4 98 4730 4 94 4482 26 654 13 4 98 4728 4 94 4480 26 654 14 4 98 4724 4 94 4476 26 654 15 4 98 4724 4 94 4472 27 655 16 4 98 4724 4 94 4474 28 654 17 4 98 4724 4 94 4472 26 654 18 4 97 4723 4 94 4478 26 654 0 80 1763 85107 72 1697 80647 473 11781 bravais-lattice index = 8 lattice parameter (a_0) = 8.0748 a.u. unit-cell volume = 2883.5668 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 145.0000 Ry convergence threshold = 1.0E-06 beta = 0.1500 number of iterations used = 7 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) iswitch = 3 nstep = **** celldm(1)= 8.074803 celldm(2)= 2.340276 celldm(3)= 2.340276 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.340276 0.000000 ) a(3) = ( 0.000000 0.000000 2.340276 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.427300 0.000000 ) b(3) = ( 0.000000 0.000000 0.427300 ) PSEUDO 1 is B (US) zval = 3.0 lmax= 1 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 781 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100 PSEUDO 2 is N (US) zval = 5.0 lmax= 1 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 729 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential B 3.00 10.81110 B ( 1.00) N 5.00 14.00674 N ( 1.00) cell mass = 15.08744 UMA No symmetry! Cartesian axes site n. atom positions (a_0 units) 1 N tau( 1) = ( 0.4993804 -0.1221248 0.2955561 ) 2 B tau( 2) = ( 0.1642459 -0.0857586 0.2955638 ) 3 B tau( 3) = ( -0.3356975 0.0260137 0.5652328 ) 4 N tau( 4) = ( -0.0006116 0.0002668 0.5910044 ) 5 B tau( 5) = ( 0.1642593 0.2957787 0.6767961 ) 6 N tau( 6) = ( 0.4993832 0.2957965 0.7132159 ) 7 B tau( 7) = ( -0.3357281 0.0257259 0.0257129 ) 8 B tau( 8) = ( -0.3357254 0.5654183 0.5649323 ) 9 N tau( 9) = ( -0.0006333 0.5911870 0.5906732 ) 10 N tau( 10) = ( 0.4993471 0.7132579 0.2950897 ) 11 B tau( 11) = ( 0.1642120 0.6768934 0.2951413 ) 12 B tau( 12) = ( -0.3357535 0.5651029 0.0254115 ) 13 N tau( 13) = ( -0.0006388 -0.0000407 0.0000457 ) 14 N tau( 14) = ( -0.0006613 0.5908415 -0.0002828 ) 15 N tau( 15) = ( 0.4993523 0.2953286 -0.1226120 ) 16 B tau( 16) = ( 0.1642320 0.2953550 -0.0861093 ) number of k points= 3 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0833333 0.0000000 0.0000000), wk = 0.6666667 k( 2) = ( 0.2500000 0.0000000 0.0000000), wk = 0.6666667 k( 3) = ( 0.4166667 0.0000000 0.0000000), wk = 0.6666667 G cutoff = 239.4816 ( 85107 G-vectors) FFT grid: ( 32, 80, 80) G cutoff = 231.2236 ( 80647 G-vectors) smooth grid: ( 32, 72, 72) nbndx = 128 nbnd = 32 natomwfc = 64 npwx = 574 nelec = 64.00 nkb = 128 ngl = 4730 Initial potential from superposition of free atoms Starting wfc are atomic total cpu time spent up to now is 4.79 secs Self-consistent Calculation iteration # 1 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.02 secs total energy = -208.10720991 ryd estimated scf accuracy < 3.25606013 ryd iteration # 2 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 5.09E-03, avg # of iterations = 1.3 total cpu time spent up to now is 8.79 secs total energy = -208.82465604 ryd estimated scf accuracy < 1.56463136 ryd iteration # 3 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 2.44E-03, avg # of iterations = 2.3 total cpu time spent up to now is 10.89 secs total energy = -209.44549531 ryd estimated scf accuracy < 0.16948246 ryd iteration # 4 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 2.65E-04, avg # of iterations = 2.3 total cpu time spent up to now is 12.98 secs total energy = -209.47783435 ryd estimated scf accuracy < 0.10070496 ryd iteration # 5 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 1.57E-04, avg # of iterations = 2.3 total cpu time spent up to now is 15.45 secs total energy = -209.48609317 ryd estimated scf accuracy < 0.02032163 ryd iteration # 6 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 3.18E-05, avg # of iterations = 2.7 total cpu time spent up to now is 17.24 secs total energy = -209.48646142 ryd estimated scf accuracy < 0.01660795 ryd iteration # 7 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 2.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 19.01 secs total energy = -209.49166262 ryd estimated scf accuracy < 0.00417486 ryd iteration # 8 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 6.52E-06, avg # of iterations = 2.7 total cpu time spent up to now is 21.11 secs total energy = -209.49352509 ryd estimated scf accuracy < 0.00117656 ryd iteration # 9 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 1.84E-06, avg # of iterations = 2.3 total cpu time spent up to now is 23.08 secs total energy = -209.49335203 ryd estimated scf accuracy < 0.00183403 ryd iteration # 10 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 1.84E-06, avg # of iterations = 2.7 total cpu time spent up to now is 25.19 secs total energy = -209.49404888 ryd estimated scf accuracy < 0.00014904 ryd iteration # 11 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 2.33E-07, avg # of iterations = 3.7 total cpu time spent up to now is 27.54 secs total energy = -209.49413146 ryd estimated scf accuracy < 0.00000388 ryd iteration # 12 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 6.07E-09, avg # of iterations = 4.3 total cpu time spent up to now is 30.11 secs total energy = -209.49413365 ryd estimated scf accuracy < 0.00000433 ryd total cpu time spent up to now is 32.20 secs End of self-consistent calculation ! total energy = -209.49413488 ryd estimated scf accuracy < 0.00000065 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00001007 0.00016467 -0.00001999 atom 2 type 1 force = -0.00001424 0.00001237 0.00003827 atom 3 type 1 force = -0.00004530 0.00010475 -0.00005932 atom 4 type 2 force = 0.00003382 0.00014103 -0.00018160 atom 5 type 1 force = -0.00003876 0.00003243 -0.00013273 atom 6 type 2 force = -0.00003223 -0.00000721 -0.00017324 atom 7 type 1 force = -0.00004009 0.00007679 0.00013730 atom 8 type 1 force = -0.00000606 -0.00004819 -0.00006458 atom 9 type 2 force = -0.00001970 -0.00014764 -0.00014193 atom 10 type 2 force = 0.00002075 -0.00018103 0.00001522 atom 11 type 1 force = 0.00002795 -0.00008695 -0.00000023 atom 12 type 1 force = 0.00001893 -0.00002804 0.00014747 atom 13 type 2 force = 0.00004076 0.00010451 0.00006335 atom 14 type 2 force = 0.00007473 -0.00016426 0.00006457 atom 15 type 2 force = 0.00000220 -0.00002651 0.00026057 atom 16 type 1 force = -0.00001268 0.00005328 0.00004687 Total force = 0.000647 Total SCF correction = 0.001402 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= -1.94 -0.00001858 0.00000014 -0.00000017 -2.73 0.02 -0.03 0.00000014 -0.00001029 -0.00000002 0.02 -1.51 0.00 -0.00000017 -0.00000002 -0.00001067 -0.03 0.00 -1.57 Parrinello-Rahman Damped Cell-Dynamics Minimization convergence thresholds: EPSE = 0.10E-03 EPSF = 0.40E-03 EPSP = 0.50E+00 Entering Dynamics; it = 1 time = 0.00000 pico-seconds new lattice vectors (alat unit) : 0.999999960 0.000000000 0.000000000 0.000000000 2.340276143 0.000000000 -0.000000001 0.000000000 2.340276143 new unit-cell volume = 2883.5666 (a.u.)^3 new positions in cryst coord N 0.499380448 -0.052183941 0.126291113 B 0.164245854 -0.036644631 0.126294431 B -0.335697516 0.011115641 0.241523960 N -0.000611582 0.000114005 0.252536172 B 0.164259343 0.126386219 0.289194955 N 0.499383204 0.126393838 0.304757172 B -0.335728076 0.010992689 0.010987113 B -0.335725411 0.241603240 0.241395573 N -0.000633330 0.252614195 0.252394656 N 0.499347077 0.304775112 0.126091828 B 0.164211956 0.289236550 0.126113890 B -0.335753463 0.241468487 0.010858335 N -0.000638785 -0.000017395 0.000019527 N -0.000661288 0.252466555 -0.000120820 N 0.499352259 0.126193896 -0.052392090 B 0.164231976 0.126205211 -0.036794508 new positions in cart coord (alat unit) N 0.499380428 -0.122124831 0.295556079 B 0.164245847 -0.085758556 0.295563844 B -0.335697502 0.026013669 0.565232761 N -0.000611582 0.000266803 0.591004378 B 0.164259337 0.295778652 0.676796053 N 0.499383184 0.295796484 0.713215939 B -0.335728063 0.025725927 0.025712879 B -0.335725397 0.565418298 0.564932301 N -0.000633330 0.591186974 0.590673191 N 0.499347057 0.713257923 0.295089698 B 0.164211950 0.676893397 0.295141328 B -0.335753450 0.565102940 0.025411502 N -0.000638785 -0.000040709 0.000045699 N -0.000661288 0.590841456 -0.000282752 N 0.499352239 0.295328564 -0.122611959 B 0.164231970 0.295355045 -0.086109309 Ekin = 0.00000000 Ryd T = 0.0 K Etot = -209.49413488 NEW-OLD atomic charge density approx. for the potential NEW K-POINTS 0.0833333 0.0000000 0.0000000 0.6666667 0.2500000 0.0000000 0.0000000 0.6666667 0.4166667 0.0000000 0.0000000 0.6666667 total cpu time spent up to now is 41.82 secs Self-consistent Calculation iteration # 1 ecut= 35.00 ryd beta=0.15 Davidson diagonalization (with overlap) ethr = 1.00E-05, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization (with overlap) ethr = 9.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 44.79 secs End of self-consistent calculation ! total energy = -209.49415398 ryd estimated scf accuracy < 0.00000068 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00002733 -0.00001631 0.00000017 atom 2 type 1 force = -0.00004559 0.00001704 0.00002749 atom 3 type 1 force = -0.00004336 0.00011056 -0.00002767 atom 4 type 2 force = -0.00000177 0.00002277 -0.00011466 atom 5 type 1 force = -0.00002565 0.00004549 -0.00012336 atom 6 type 2 force = -0.00000297 -0.00002501 -0.00003472 atom 7 type 1 force = -0.00000558 0.00008407 0.00010816 atom 8 type 1 force = 0.00002779 -0.00005580 -0.00003582 atom 9 type 2 force = -0.00001384 -0.00007975 -0.00010757 atom 10 type 2 force = 0.00000353 -0.00000007 -0.00000444 atom 11 type 1 force = -0.00000348 -0.00009170 0.00000976 atom 12 type 1 force = 0.00002145 -0.00003381 0.00011541 atom 13 type 2 force = 0.00004664 0.00003672 0.00002990 atom 14 type 2 force = 0.00003904 -0.00004607 -0.00000093 atom 15 type 2 force = 0.00003154 -0.00000831 0.00012058 atom 16 type 1 force = -0.00000043 0.00004016 0.00003770 Total force = 0.000380 Total SCF correction = 0.002323 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= -2.11 -0.00001899 0.00000014 -0.00000017 -2.79 0.02 -0.03 0.00000014 -0.00001184 0.00000000 0.02 -1.74 0.00 -0.00000017 0.00000000 -0.00001211 -0.03 0.00 -1.78 Entering Dynamics; it = 2 time = 0.00005 pico-seconds new lattice vectors (alat unit) : 0.999999859 0.000000001 -0.000000001 0.000000001 2.340276117 0.000000000 -0.000000002 0.000000000 2.340276116 new unit-cell volume = 2883.5663 (a.u.)^3 new positions in cryst coord N 0.499380447 -0.052183941 0.126291113 B 0.164245853 -0.036644631 0.126294431 B -0.335697516 0.011115641 0.241523960 N -0.000611582 0.000114005 0.252536171 B 0.164259343 0.126386219 0.289194954 N 0.499383204 0.126393838 0.304757172 B -0.335728076 0.010992690 0.010987114 B -0.335725411 0.241603239 0.241395573 N -0.000633330 0.252614194 0.252394655 N 0.499347077 0.304775112 0.126091828 B 0.164211956 0.289236549 0.126113890 B -0.335753462 0.241468487 0.010858336 N -0.000638785 -0.000017395 0.000019527 N -0.000661288 0.252466555 -0.000120820 N 0.499352260 0.126193896 -0.052392089 B 0.164231976 0.126205211 -0.036794508 new positions in cart coord (alat unit) N 0.499380377 -0.122124830 0.295556075 B 0.164245830 -0.085758555 0.295563841 B -0.335697469 0.026013669 0.565232755 N -0.000611582 0.000266803 0.591004369 B 0.164259319 0.295778650 0.676796043 N 0.499383134 0.295796481 0.713215931 B -0.335728029 0.025725929 0.025712882 B -0.335725363 0.565418291 0.564932295 N -0.000633330 0.591186966 0.590673183 N 0.499347007 0.713257916 0.295089694 B 0.164211933 0.676893389 0.295141325 B -0.335753415 0.565102933 0.025411504 N -0.000638785 -0.000040709 0.000045699 N -0.000661287 0.590841450 -0.000282753 N 0.499352190 0.295328561 -0.122611955 B 0.164231953 0.295355042 -0.086109308 Ekin = 0.00000000 Ryd T = 0.0 K Etot = -209.49415398 NEW-OLD atomic charge density approx. for the potential I guess there are some hidden problems in the code. Did you have the same problem? Best wishes, Sergey From giannozz at nest.sns.it Tue Dec 7 18:12:28 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 7 Dec 2004 18:12:28 +0100 Subject: [Pw_forum] Problem In-Reply-To: <41B5E036.0000B5.00830@tide.yandex.ru> References: <20041204204239.62529.qmail@web52002.mail.yahoo.com> <41B5E036.0000B5.00830@tide.yandex.ru> Message-ID: <200412071812.28136.giannozz@nest.sns.it> On Tuesday 07 December 2004 17:54, Sergey Lisenkov wrote: > I got the same "frozen situation", when I try to do variable-cell > dynamics. But I used NFS disk and PWscf is frozen again after > 2 steps this will not explain why PWscf freezes, but: why do you insist in minimizing what is already minimized? you are starting the dynamics from exceedingly small forces and stresses Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From proffess at yandex.ru Tue Dec 7 18:22:24 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Tue, 7 Dec 2004 20:22:24 +0300 (MSK) Subject: [Pw_forum] Problem In-Reply-To: <200412071812.28136.giannozz@nest.sns.it> References: <20041204204239.62529.qmail@web52002.mail.yahoo.com> <41B5E036.0000B5.00830@tide.yandex.ru> <200412071812.28136.giannozz@nest.sns.it> Message-ID: <41B5E6D0.0000DB.00881@tide.yandex.ru> Dear Paolo >why do you insist in minimizing what is already minimized? >you are starting the dynamics from exceedingly small forces >and stresses I performed relaxation of atomic coordinates first, after that I started to do variable-cell calculation. Sergey From konstantin_kudin at yahoo.com Tue Dec 7 19:00:20 2004 From: konstantin_kudin at yahoo.com (Konstantin Kudin) Date: Tue, 7 Dec 2004 10:00:20 -0800 (PST) Subject: [Pw_forum] Problem In-Reply-To: <200412071812.28136.giannozz@nest.sns.it> Message-ID: <20041207180020.98087.qmail@web52008.mail.yahoo.com> --- Paolo Giannozzi wrote: > On Tuesday 07 December 2004 17:54, Sergey Lisenkov wrote: > > > I got the same "frozen situation", when I try to do variable-cell > > dynamics. But I used NFS disk and PWscf is frozen again after > > 2 steps > > this will not explain why PWscf freezes, but: > > why do you insist in minimizing what is already minimized? > you are starting the dynamics from exceedingly small forces > and stresses Regardless of the smallness of the forces, it seems like the code should not behave like it does ... Kostya __________________________________ Do you Yahoo!? Yahoo! Mail - Easier than ever with enhanced search. Learn more. http://info.mail.yahoo.com/mail_250 From mousumi at jncasr.ac.in Tue Dec 7 19:04:23 2004 From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly) Date: Tue, 7 Dec 2004 23:34:23 +0530 (IST) Subject: [Fwd: [Pw_forum] (no subject)] Message-ID: <53197.202.41.111.151.1102442663.squirrel@202.41.111.151> dear users, i was doing the phonon calculations on some atomic clusters. for most of these clusters, i get correct frequencies, eigenvectors etc. but for a few clusters, for the last representation of the cluster, the |ddv_scf|^2 does not converge, instead |ddv_scf|^2 goes on increasing and goes to a very high value. it always happens for the last representation only and never for any of the middle representation and though the maximum number of iterations are given as 50 but for this representation (for which it does not converge), it goes up to 100 iterations. i did decrease the value of 'alpha_mix' but it didn't help. could you please tell me, what could be the problem? thanks, mousumi _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum From silviu at Princeton.EDU Tue Dec 7 20:37:41 2004 From: silviu at Princeton.EDU (Silviu Zilberman) Date: Tue, 07 Dec 2004 14:37:41 -0500 Subject: [Pw_forum] SEGV error with ph.x In-Reply-To: <200412071017.35125.giannozz@nest.sns.it> References: <41B5358E.6070207@Princeton.EDU> <200412071017.35125.giannozz@nest.sns.it> Message-ID: <41B60685.6020004@Princeton.EDU> Dear Paolo, Thank you for your reply, indeed it is a compiler issue. Going back to V7 seems to solve the problem. Silviu Paolo Giannozzi wrote: >On Tuesday 07 December 2004 05:46, Silviu Zilberman wrote: > > > >>I am running a simple test case of HCN molecule in vacuum with the ph.x >>code [...]. The program ends with a SEGV that I traced to be in subroutine >>solve_e(), at line 349 >> >> > >unless it is a well hidden bug, it looks like a compiler problem. >Try different versions of the compiler, or different machines > >Paolo > > > -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Zilberman Silviu 213 Frick Laboratory, Department of Chemistry, Princeton University Princeton, NJ 08544, USA phone: 609-258-1834 fax: 609-258-6746 silviu at Princeton.EDU %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From giannozz at nest.sns.it Tue Dec 7 21:32:48 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 7 Dec 2004 21:32:48 +0100 Subject: [Pw_forum] Problem In-Reply-To: <20041207180020.98087.qmail@web52008.mail.yahoo.com> References: <20041207180020.98087.qmail@web52008.mail.yahoo.com> Message-ID: <200412072132.49176.giannozz@nest.sns.it> On Tuesday 07 December 2004 19:00, Konstantin Kudin wrote: > Regardless of the smallness of the forces, it seems like the code > should not behave like it does ... not so sure. The code is devised to work within a given range of situations and parameters. If one goes outside the expected range, unexpected problems may arise. Bugs? sure. Worth the effort of fixing them? not sure. I will believe that there is something wrong, and worth some attention, only if a similar problem arises in more standard situations as well. Paolo From konstantin_kudin at yahoo.com Tue Dec 7 22:32:59 2004 From: konstantin_kudin at yahoo.com (Konstantin Kudin) Date: Tue, 7 Dec 2004 13:32:59 -0800 (PST) Subject: [Pw_forum] Problem In-Reply-To: <200412072132.49176.giannozz@nest.sns.it> Message-ID: <20041207213259.24282.qmail@web52005.mail.yahoo.com> --- Paolo Giannozzi wrote: > On Tuesday 07 December 2004 19:00, Konstantin Kudin wrote: > > > Regardless of the smallness of the forces, it seems like the code > > should not behave like it does ... > > not so sure. The code is devised to work within a given range of > situations and parameters. If one goes outside the expected range, > unexpected problems may arise. Bugs? sure. Worth the effort of > fixing them? not sure. I will believe that there is something wrong, > and worth some attention, only if a similar problem arises in more > standard situations as well. Under different circumstances I think that such a position would be well justified. It may certainly be not worth fixing unimportant bugs with fully known behaviour. In this particular case, however, it seems like there should be no connection between small forces and reading the wavefunction file. Thus the condition is likely to happen in other cases, where the forces are not small. It is just a matter of time. Such sightings will definitely confirm that the present issue is a "real" bug, and not just a "feature". Kostya __________________________________ Do you Yahoo!? Yahoo! Mail - Helps protect you from nasty viruses. http://promotions.yahoo.com/new_mail From mashihua at aphy.iphy.ac.cn Wed Dec 8 03:07:57 2004 From: mashihua at aphy.iphy.ac.cn (=?gb2312?Q?=C2=ED=CA=BF=BB=AA?=) Date: Wed, 08 Dec 2004 02:07:57 GMT Subject: [Pw_forum] Re:Re:the problem about installment Message-ID: <20041208020757.26532.eqmail@aphy.iphy.ac.cn> Thank you very much! Professor Paolo Giannozzi. I have thought there were errors because of many results of checking is "no". Maybe I can do the next. Sincerely, Ma,Shihua Tel:010-82648109 Institute of Physics, Chinese Academic of Science, No.8 The NanSan Street, Zhongguancun, Beijing, P.R.China.100080 From leoant21 at hotmail.com Wed Dec 8 04:10:05 2004 From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=) Date: Wed, 08 Dec 2004 03:10:05 +0000 Subject: [Pw_forum] Question on Compiling. Message-ID: Dear everyone: I am a newbie on pwSCF, and I really can?t get it be compiled on my PC with Red Hat Linux 9.0 with g77 compiler(version 3.2.2): when I run ./configure, it shows that several compiler such as mpif90, pgf90, g95 that I don?t have and tells me that g77 can?t output wanted files, thus anyone here may help me? Thanks in advance Regards _________________________________________________________________ ???? MSN Explorer: http://explorer.msn.com/lccn/ From Tone.Kokalj at ijs.si Wed Dec 8 08:06:35 2004 From: Tone.Kokalj at ijs.si (Tone Kokalj) Date: Wed, 8 Dec 2004 08:06:35 +0100 Subject: [Pw_forum] Question on Compiling. In-Reply-To: References: Message-ID: <20041208070635.GA2672@crysden.ijs.si> On Wed, Dec 08, 2004 at 03:10:05AM +0000, ?? ???? wrote: > Dear everyone: > I am a newbie on pwSCF, and I really can??t get it be compiled on my PC > with Red Hat Linux 9.0 with g77 compiler(version 3.2.2): You will need a working Fortran90 compiler to compile PWscf. The g77 is a Fortran77 compiler and cannot do it. For example, you may try to get the Intel Fortran90 compiler. Regards, Tone -- +------------------------------------------------------------------------+ | Anton Kokalj Email: Tone.Kokalj at ijs.si | | Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 | | Jozef Stefan Institute Fax: x 386 1 477 3811 | | Jamova 39, SI-1000 Ljubljana | | SLOVENIA | +------------------------------------------------------------------------+ !!! *** please, do not send me attachments in any Microsoft format *** !!! From tim_teatro at rogers.com Wed Dec 8 17:21:28 2004 From: tim_teatro at rogers.com (Timothy A.V. Teatro) Date: Wed, 8 Dec 2004 11:21:28 -0500 Subject: [Pw_forum] Reply to Paolo Cazzato In-Reply-To: <20041205063713.3758.75120.Mailman@democritos.sissa.it> Message-ID: <20041208162124.287A611275C@democritos.sissa.it> Thank you very much for your replay. I somehow missed it, and this is why it has taken my so long to respond. You are correct that I did not run any electronic minimization. I am only familiar with PWscf, which seems to deal with this automatically when one desires only dynamics. I'm not quite sure how to do an electronic minimization (I'm just barely a second year physics undergrad, so I am quite new to this stuff). Would you mind giving me an example? Perhaps even, if you still have your input file from which you ran my calculation? I'm really sorry to ask such things of you sir, but it would help me out a tremendous amount. Once again, thank you very much! In case you need my input file again: #!/bin/sh PW_ROOT=$HOME/cpmd/FPMD PSEUDO=$HOME/cpmd/pseudo TMP_DIR=$HOME/cpmd/tmp0 if [ ! -d results ]; then mkdir results fi cd results rm -rf $TMP_DIR/* cat > sih.cp1.in << EOF &CONTROL title = ' Silicon ', calculation = 'cp', restart_mode = 'from_scratch', pseudo_dir = '$PSEUDO/', outdir='$TMP_DIR/', ndr = 51, ndw = 51, nstep = 50, iprint = 10, isave = 100, tstress = .TRUE., tprnfor = .TRUE., dt = 5.0d0, etot_conv_thr = 1.d-9, ekin_conv_thr = 1.d-4, prefix = 'si' / &SYSTEM ibrav = 1, celldm = 10.61, nat = 2, ntyp = 1, nbnd = 4, nelec = 8, ecutwfc = 8.0, xc_type = 'BLYP' / &ELECTRONS emass = 400.d0, emass_cutoff = 2.5d0, orthogonalization = 'ortho', ortho_eps = 5.d-8, ortho_max = 15, electron_dynamics = 'sd', ! electron_damping = 0.3, electron_velocities = 'zero', electron_temperature = 'not_controlled', / &IONS ion_dynamics = 'verlet', ion_damping = 0.2, ion_radius(1) = 0.8d0, ion_radius(2) = 0.8d0, ion_velocities = 'zero', ion_temperature = 'nose', tempw = 1000, fnosep = 1.2, tolp=100, ion_nstepe = 10 / &CELL cell_dynamics = 'pr', cell_velocities = 'zero', press = 0.0d0, / ATOMIC_SPECIES Si 28.086 Si.vbc.UPF 4 ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.00 0.00 0.10 K_POINTS 1 0.0 0.0 0.0 1.0 EOF $PW_ROOT/par2.x < sih.cp1.in > Si.md64H.out ----------------------------------------------------------------------- Dear Timothy, are you sure that you are following the manual in your fpmd calculation: The first run, when starting from scratch, is always an electronic minimization, with fixed ions and cell, to bring the electronic system on the ground state (GS) relative to the starting atomic configuration. I'm using the current version of espresso and, running your job after the electronic minimization, atoms move at least. Paolo Cazzato From aaron at nemo.physics.ncsu.edu Wed Dec 8 15:43:13 2004 From: aaron at nemo.physics.ncsu.edu (aaron at nemo.physics.ncsu.edu) Date: Wed, 8 Dec 2004 09:43:13 -0500 (EST) Subject: [Pw_forum] Reply to Paolo Cazzato In-Reply-To: <20041208162124.287A611275C@democritos.sissa.it> Message-ID: Hi Tim, I am not the FPMD expert but maybe you would like to see my suggestions: First make the number of steps in your electronic minimization equal to the isave value, so that restart files can be written. These will include your optimized electronic wavefunction. Next if you set your ion_dynamics to 'none', the ions will not move. Now somewhere in the output you will see a value of electronic kinetic energy ("ekinc" maybe). If the minimization proceeded correctly this will diminish to approximately zero. Now you have a restart file from which you can start a job to update the ionic positions. Good luck Aaron On Wed, 8 Dec 2004, Timothy A.V. Teatro wrote: > Thank you very much for your replay. I somehow missed it, and this is why it > has taken my so long to respond. You are correct that I did not run any > electronic minimization. I am only familiar with PWscf, which seems to deal > with this automatically when one desires only dynamics. > > I'm not quite sure how to do an electronic minimization (I'm just barely a > second year physics undergrad, so I am quite new to this stuff). Would you > mind giving me an example? Perhaps even, if you still have your input file > from which you ran my calculation? > > I'm really sorry to ask such things of you sir, but it would help me out a > tremendous amount. > > Once again, thank you very much! > > In case you need my input file again: > > #!/bin/sh > > PW_ROOT=$HOME/cpmd/FPMD > PSEUDO=$HOME/cpmd/pseudo > TMP_DIR=$HOME/cpmd/tmp0 > > if [ ! -d results ]; then > mkdir results > fi > cd results > > rm -rf $TMP_DIR/* > > cat > sih.cp1.in << EOF > > &CONTROL > title = ' Silicon ', > calculation = 'cp', > restart_mode = 'from_scratch', > pseudo_dir = '$PSEUDO/', > outdir='$TMP_DIR/', > ndr = 51, > ndw = 51, > nstep = 50, > iprint = 10, > isave = 100, > tstress = .TRUE., > tprnfor = .TRUE., > dt = 5.0d0, > etot_conv_thr = 1.d-9, > ekin_conv_thr = 1.d-4, > prefix = 'si' > / > > &SYSTEM > ibrav = 1, > celldm = 10.61, > nat = 2, > ntyp = 1, > nbnd = 4, > nelec = 8, > ecutwfc = 8.0, > xc_type = 'BLYP' > / > > &ELECTRONS > emass = 400.d0, > emass_cutoff = 2.5d0, > orthogonalization = 'ortho', > ortho_eps = 5.d-8, > ortho_max = 15, > electron_dynamics = 'sd', > ! electron_damping = 0.3, > electron_velocities = 'zero', > electron_temperature = 'not_controlled', > / > > &IONS > ion_dynamics = 'verlet', > ion_damping = 0.2, > ion_radius(1) = 0.8d0, > ion_radius(2) = 0.8d0, > ion_velocities = 'zero', > ion_temperature = 'nose', > tempw = 1000, > fnosep = 1.2, > tolp=100, > ion_nstepe = 10 > / > > &CELL > cell_dynamics = 'pr', > cell_velocities = 'zero', > press = 0.0d0, > / > > ATOMIC_SPECIES > Si 28.086 Si.vbc.UPF 4 > > ATOMIC_POSITIONS > Si 0.00 0.00 0.00 > Si 0.00 0.00 0.10 > > K_POINTS > 1 > 0.0 0.0 0.0 1.0 > EOF > > $PW_ROOT/par2.x < sih.cp1.in > Si.md64H.out > > > > > ----------------------------------------------------------------------- > Dear Timothy, are you sure that you are following the manual in your fpmd > calculation: > The first run, when starting from scratch, is always an electronic > minimization, with fixed ions and cell, to bring the electronic > system on the ground state (GS) relative to the starting atomic > configuration. > > I'm using the current version of espresso and, running your job after the > electronic minimization, atoms move at least. > > Paolo Cazzato > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From cao at qtp.ufl.edu Wed Dec 8 18:38:36 2004 From: cao at qtp.ufl.edu (Chao Cao) Date: Wed, 8 Dec 2004 12:38:36 -0500 (EST) Subject: [Pw_forum] Problem In-Reply-To: <41B5E031.000001.18215@colgate.yandex.ru> Message-ID: Hi, I guess what you mean is the program just got stalled, without any error, output whatsoever, am I right? Actually I got the same problem when I do vc-relax. In my case, it runs well for the first two steps, and then no output, no error any more until it's killed. It seems that this problem is actually related with MPI, and, somehow with the library you used. I tried to use a serial version of pw, and it runs OK. Furthurmore, if I abandom MKL, it also runs without stalled. Did you use MKL to compile this code? Best wishes, Chao Cao ------------------------------------------------------------------------- QTP, University of Florida NPB 2331, Gainesville, Florida, U.S.A. 32611 On Tue, 7 Dec 2004, Sergey Lisenkov wrote: > Dear Kostya, > > you know, I got the same "frozen situation", when I try to do variable-cell dynamics. But I used NFS disk and PWscf is frozen again after 2 steps: > > Program PWSCF v.2.1.1 starts ... > Today is 7Dec2004 at 19:43:51 > > Parallel version (MPI) > > Number of processors in use: 18 > R & G space division: nprocp = 18 > > Ultrasoft (Vanderbilt) Pseudopotentials > > Current dimensions of program pwscf are: > ntypx =10 npk =40000 lmax = 3 > nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8 > > Planes per process (thick) : nr3 = 80 npp = 5 ncplane = 2640 > > Planes per process (smooth): nr3s= 72 npps= 4 ncplanes= 2376 > > Proc/ planes cols G planes cols G columns G > Pool (dense grid) (smooth grid) (wavefct grid) > 1 5 98 4730 4 94 4480 26 656 > 2 5 98 4730 4 94 4478 27 655 > 3 5 98 4730 4 94 4480 27 655 > 4 5 98 4730 4 94 4486 26 654 > 5 5 98 4730 4 94 4480 26 656 > 6 5 98 4730 4 95 4489 26 656 > 7 5 98 4730 4 95 4485 26 654 > 8 5 98 4730 4 95 4485 26 654 > 9 4 98 4730 4 95 4487 26 654 > 10 4 98 4730 4 95 4483 26 654 > 11 4 98 4730 4 94 4480 26 654 > 12 4 98 4730 4 94 4482 26 654 > 13 4 98 4728 4 94 4480 26 654 > 14 4 98 4724 4 94 4476 26 654 > 15 4 98 4724 4 94 4472 27 655 > 16 4 98 4724 4 94 4474 28 654 > 17 4 98 4724 4 94 4472 26 654 > 18 4 97 4723 4 94 4478 26 654 > 0 80 1763 85107 72 1697 80647 473 11781 > > bravais-lattice index = 8 > lattice parameter (a_0) = 8.0748 a.u. > unit-cell volume = 2883.5668 (a.u.)^3 > number of atoms/cell = 16 > number of atomic types = 2 > kinetic-energy cutoff = 35.0000 Ry > charge density cutoff = 145.0000 Ry > convergence threshold = 1.0E-06 > beta = 0.1500 > number of iterations used = 7 plain mixing > Exchange-correlation = SLA PW PBE PBE (1434) > iswitch = 3 nstep = **** > > celldm(1)= 8.074803 celldm(2)= 2.340276 celldm(3)= 2.340276 > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of a_0) > a(1) = ( 1.000000 0.000000 0.000000 ) > a(2) = ( 0.000000 2.340276 0.000000 ) > a(3) = ( 0.000000 0.000000 2.340276 ) > > reciprocal axes: (cart. coord. in units 2 pi/a_0) > b(1) = ( 1.000000 0.000000 0.000000 ) > b(2) = ( 0.000000 0.427300 0.000000 ) > b(3) = ( 0.000000 0.000000 0.427300 ) > > > PSEUDO 1 is B (US) zval = 3.0 lmax= 1 lloc= 0 > Version 0 0 0 of US pseudo code > Using log mesh of 781 points > The pseudopotential has 4 beta functions with: > l(1) = 0 > l(2) = 0 > l(3) = 1 > l(4) = 1 > Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100 > > > PSEUDO 2 is N (US) zval = 5.0 lmax= 1 lloc= 0 > Version 0 0 0 of US pseudo code > Using log mesh of 729 points > The pseudopotential has 4 beta functions with: > l(1) = 0 > l(2) = 0 > l(3) = 1 > l(4) = 1 > Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 > > > atomic species valence mass pseudopotential > B 3.00 10.81110 B ( 1.00) > N 5.00 14.00674 N ( 1.00) > > cell mass = 15.08744 UMA > > No symmetry! > > Cartesian axes > > site n. atom positions (a_0 units) > 1 N tau( 1) = ( 0.4993804 -0.1221248 0.2955561 ) > 2 B tau( 2) = ( 0.1642459 -0.0857586 0.2955638 ) > 3 B tau( 3) = ( -0.3356975 0.0260137 0.5652328 ) > 4 N tau( 4) = ( -0.0006116 0.0002668 0.5910044 ) > 5 B tau( 5) = ( 0.1642593 0.2957787 0.6767961 ) > 6 N tau( 6) = ( 0.4993832 0.2957965 0.7132159 ) > 7 B tau( 7) = ( -0.3357281 0.0257259 0.0257129 ) > 8 B tau( 8) = ( -0.3357254 0.5654183 0.5649323 ) > 9 N tau( 9) = ( -0.0006333 0.5911870 0.5906732 ) > 10 N tau( 10) = ( 0.4993471 0.7132579 0.2950897 ) > 11 B tau( 11) = ( 0.1642120 0.6768934 0.2951413 ) > 12 B tau( 12) = ( -0.3357535 0.5651029 0.0254115 ) > 13 N tau( 13) = ( -0.0006388 -0.0000407 0.0000457 ) > 14 N tau( 14) = ( -0.0006613 0.5908415 -0.0002828 ) > 15 N tau( 15) = ( 0.4993523 0.2953286 -0.1226120 ) > 16 B tau( 16) = ( 0.1642320 0.2953550 -0.0861093 ) > > number of k points= 3 > cart. coord. in units 2pi/a_0 > k( 1) = ( 0.0833333 0.0000000 0.0000000), wk = 0.6666667 > k( 2) = ( 0.2500000 0.0000000 0.0000000), wk = 0.6666667 > k( 3) = ( 0.4166667 0.0000000 0.0000000), wk = 0.6666667 > > G cutoff = 239.4816 ( 85107 G-vectors) FFT grid: ( 32, 80, 80) > G cutoff = 231.2236 ( 80647 G-vectors) smooth grid: ( 32, 72, 72) > > nbndx = 128 nbnd = 32 natomwfc = 64 npwx = 574 > nelec = 64.00 nkb = 128 ngl = 4730 > > Initial potential from superposition of free atoms > Starting wfc are atomic > > total cpu time spent up to now is 4.79 secs > > Self-consistent Calculation > > iteration # 1 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 1.00E-02, avg # of iterations = 2.0 > > total cpu time spent up to now is 7.02 secs > > total energy = -208.10720991 ryd > estimated scf accuracy < 3.25606013 ryd > > iteration # 2 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 5.09E-03, avg # of iterations = 1.3 > > total cpu time spent up to now is 8.79 secs > > total energy = -208.82465604 ryd > estimated scf accuracy < 1.56463136 ryd > > iteration # 3 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 2.44E-03, avg # of iterations = 2.3 > > total cpu time spent up to now is 10.89 secs > total energy = -209.44549531 ryd > estimated scf accuracy < 0.16948246 ryd > > iteration # 4 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 2.65E-04, avg # of iterations = 2.3 > > total cpu time spent up to now is 12.98 secs > > total energy = -209.47783435 ryd > estimated scf accuracy < 0.10070496 ryd > > iteration # 5 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 1.57E-04, avg # of iterations = 2.3 > > total cpu time spent up to now is 15.45 secs > > total energy = -209.48609317 ryd > estimated scf accuracy < 0.02032163 ryd > > iteration # 6 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 3.18E-05, avg # of iterations = 2.7 > > total cpu time spent up to now is 17.24 secs > > total energy = -209.48646142 ryd > estimated scf accuracy < 0.01660795 ryd > > iteration # 7 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 2.59E-05, avg # of iterations = 2.0 > > total cpu time spent up to now is 19.01 secs > > total energy = -209.49166262 ryd > estimated scf accuracy < 0.00417486 ryd > > iteration # 8 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 6.52E-06, avg # of iterations = 2.7 > total cpu time spent up to now is 21.11 secs > > total energy = -209.49352509 ryd > estimated scf accuracy < 0.00117656 ryd > > iteration # 9 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 1.84E-06, avg # of iterations = 2.3 > > total cpu time spent up to now is 23.08 secs > > total energy = -209.49335203 ryd > estimated scf accuracy < 0.00183403 ryd > > iteration # 10 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 1.84E-06, avg # of iterations = 2.7 > > total cpu time spent up to now is 25.19 secs > > total energy = -209.49404888 ryd > estimated scf accuracy < 0.00014904 ryd > > iteration # 11 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 2.33E-07, avg # of iterations = 3.7 > > total cpu time spent up to now is 27.54 secs > > total energy = -209.49413146 ryd > estimated scf accuracy < 0.00000388 ryd > > iteration # 12 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 6.07E-09, avg # of iterations = 4.3 > > total cpu time spent up to now is 30.11 secs > > total energy = -209.49413365 ryd > estimated scf accuracy < 0.00000433 ryd > > > total cpu time spent up to now is 32.20 secs > > End of self-consistent calculation > > ! total energy = -209.49413488 ryd > estimated scf accuracy < 0.00000065 ryd > > convergence has been achieved > > Forces acting on atoms (Ry/au): > > atom 1 type 2 force = -0.00001007 0.00016467 -0.00001999 > atom 2 type 1 force = -0.00001424 0.00001237 0.00003827 > atom 3 type 1 force = -0.00004530 0.00010475 -0.00005932 > atom 4 type 2 force = 0.00003382 0.00014103 -0.00018160 > atom 5 type 1 force = -0.00003876 0.00003243 -0.00013273 > atom 6 type 2 force = -0.00003223 -0.00000721 -0.00017324 > atom 7 type 1 force = -0.00004009 0.00007679 0.00013730 > atom 8 type 1 force = -0.00000606 -0.00004819 -0.00006458 > atom 9 type 2 force = -0.00001970 -0.00014764 -0.00014193 > atom 10 type 2 force = 0.00002075 -0.00018103 0.00001522 > atom 11 type 1 force = 0.00002795 -0.00008695 -0.00000023 > atom 12 type 1 force = 0.00001893 -0.00002804 0.00014747 > atom 13 type 2 force = 0.00004076 0.00010451 0.00006335 > atom 14 type 2 force = 0.00007473 -0.00016426 0.00006457 > atom 15 type 2 force = 0.00000220 -0.00002651 0.00026057 > atom 16 type 1 force = -0.00001268 0.00005328 0.00004687 > > Total force = 0.000647 Total SCF correction = 0.001402 > > > entering subroutine stress ... > > total stress (ryd/bohr**3) (kbar) P= -1.94 > -0.00001858 0.00000014 -0.00000017 -2.73 0.02 -0.03 > 0.00000014 -0.00001029 -0.00000002 0.02 -1.51 0.00 > -0.00000017 -0.00000002 -0.00001067 -0.03 0.00 -1.57 > > > Parrinello-Rahman Damped Cell-Dynamics Minimization > convergence thresholds: EPSE = 0.10E-03 EPSF = 0.40E-03 EPSP = 0.50E+00 > > Entering Dynamics; it = 1 time = 0.00000 pico-seconds > > new lattice vectors (alat unit) : > 0.999999960 0.000000000 0.000000000 > 0.000000000 2.340276143 0.000000000 > -0.000000001 0.000000000 2.340276143 > new unit-cell volume = 2883.5666 (a.u.)^3 > new positions in cryst coord > N 0.499380448 -0.052183941 0.126291113 > B 0.164245854 -0.036644631 0.126294431 > B -0.335697516 0.011115641 0.241523960 > N -0.000611582 0.000114005 0.252536172 > B 0.164259343 0.126386219 0.289194955 > N 0.499383204 0.126393838 0.304757172 > B -0.335728076 0.010992689 0.010987113 > B -0.335725411 0.241603240 0.241395573 > N -0.000633330 0.252614195 0.252394656 > N 0.499347077 0.304775112 0.126091828 > B 0.164211956 0.289236550 0.126113890 > B -0.335753463 0.241468487 0.010858335 > N -0.000638785 -0.000017395 0.000019527 > N -0.000661288 0.252466555 -0.000120820 > N 0.499352259 0.126193896 -0.052392090 > B 0.164231976 0.126205211 -0.036794508 > new positions in cart coord (alat unit) > N 0.499380428 -0.122124831 0.295556079 > B 0.164245847 -0.085758556 0.295563844 > B -0.335697502 0.026013669 0.565232761 > N -0.000611582 0.000266803 0.591004378 > B 0.164259337 0.295778652 0.676796053 > N 0.499383184 0.295796484 0.713215939 > B -0.335728063 0.025725927 0.025712879 > B -0.335725397 0.565418298 0.564932301 > N -0.000633330 0.591186974 0.590673191 > N 0.499347057 0.713257923 0.295089698 > B 0.164211950 0.676893397 0.295141328 > B -0.335753450 0.565102940 0.025411502 > N -0.000638785 -0.000040709 0.000045699 > N -0.000661288 0.590841456 -0.000282752 > N 0.499352239 0.295328564 -0.122611959 > B 0.164231970 0.295355045 -0.086109309 > > Ekin = 0.00000000 Ryd T = 0.0 K Etot = -209.49413488 > > NEW-OLD atomic charge density approx. for the potential > NEW K-POINTS > 0.0833333 0.0000000 0.0000000 0.6666667 > 0.2500000 0.0000000 0.0000000 0.6666667 > 0.4166667 0.0000000 0.0000000 0.6666667 > > total cpu time spent up to now is 41.82 secs > > Self-consistent Calculation > > iteration # 1 ecut= 35.00 ryd beta=0.15 > Davidson diagonalization (with overlap) > ethr = 1.00E-05, avg # of iterations = 2.0 > > Threshold (ethr) on eigenvalues was too large: > Diagonalizing with lowered threshold > > Davidson diagonalization (with overlap) > ethr = 9.68E-09, avg # of iterations = 1.0 > > total cpu time spent up to now is 44.79 secs > > End of self-consistent calculation > > ! total energy = -209.49415398 ryd > estimated scf accuracy < 0.00000068 ryd > > convergence has been achieved > > Forces acting on atoms (Ry/au): > > atom 1 type 2 force = -0.00002733 -0.00001631 0.00000017 > atom 2 type 1 force = -0.00004559 0.00001704 0.00002749 > atom 3 type 1 force = -0.00004336 0.00011056 -0.00002767 > atom 4 type 2 force = -0.00000177 0.00002277 -0.00011466 > atom 5 type 1 force = -0.00002565 0.00004549 -0.00012336 > atom 6 type 2 force = -0.00000297 -0.00002501 -0.00003472 > atom 7 type 1 force = -0.00000558 0.00008407 0.00010816 > atom 8 type 1 force = 0.00002779 -0.00005580 -0.00003582 > atom 9 type 2 force = -0.00001384 -0.00007975 -0.00010757 > atom 10 type 2 force = 0.00000353 -0.00000007 -0.00000444 > atom 11 type 1 force = -0.00000348 -0.00009170 0.00000976 > atom 12 type 1 force = 0.00002145 -0.00003381 0.00011541 > atom 13 type 2 force = 0.00004664 0.00003672 0.00002990 > atom 14 type 2 force = 0.00003904 -0.00004607 -0.00000093 > atom 15 type 2 force = 0.00003154 -0.00000831 0.00012058 > atom 16 type 1 force = -0.00000043 0.00004016 0.00003770 > > Total force = 0.000380 Total SCF correction = 0.002323 > > > entering subroutine stress ... > > total stress (ryd/bohr**3) (kbar) P= -2.11 > -0.00001899 0.00000014 -0.00000017 -2.79 0.02 -0.03 > 0.00000014 -0.00001184 0.00000000 0.02 -1.74 0.00 > -0.00000017 0.00000000 -0.00001211 -0.03 0.00 -1.78 > > > Entering Dynamics; it = 2 time = 0.00005 pico-seconds > > new lattice vectors (alat unit) : > 0.999999859 0.000000001 -0.000000001 > 0.000000001 2.340276117 0.000000000 > -0.000000002 0.000000000 2.340276116 > new unit-cell volume = 2883.5663 (a.u.)^3 > new positions in cryst coord > N 0.499380447 -0.052183941 0.126291113 > B 0.164245853 -0.036644631 0.126294431 > B -0.335697516 0.011115641 0.241523960 > N -0.000611582 0.000114005 0.252536171 > B 0.164259343 0.126386219 0.289194954 > N 0.499383204 0.126393838 0.304757172 > B -0.335728076 0.010992690 0.010987114 > B -0.335725411 0.241603239 0.241395573 > N -0.000633330 0.252614194 0.252394655 > N 0.499347077 0.304775112 0.126091828 > B 0.164211956 0.289236549 0.126113890 > B -0.335753462 0.241468487 0.010858336 > N -0.000638785 -0.000017395 0.000019527 > N -0.000661288 0.252466555 -0.000120820 > N 0.499352260 0.126193896 -0.052392089 > B 0.164231976 0.126205211 -0.036794508 > new positions in cart coord (alat unit) > N 0.499380377 -0.122124830 0.295556075 > B 0.164245830 -0.085758555 0.295563841 > B -0.335697469 0.026013669 0.565232755 > N -0.000611582 0.000266803 0.591004369 > B 0.164259319 0.295778650 0.676796043 > N 0.499383134 0.295796481 0.713215931 > B -0.335728029 0.025725929 0.025712882 > B -0.335725363 0.565418291 0.564932295 > N -0.000633330 0.591186966 0.590673183 > N 0.499347007 0.713257916 0.295089694 > B 0.164211933 0.676893389 0.295141325 > B -0.335753415 0.565102933 0.025411504 > N -0.000638785 -0.000040709 0.000045699 > N -0.000661287 0.590841450 -0.000282753 > N 0.499352190 0.295328561 -0.122611955 > B 0.164231953 0.295355042 -0.086109308 > > Ekin = 0.00000000 Ryd T = 0.0 K Etot = -209.49415398 > > NEW-OLD atomic charge density approx. for the potential > > > I guess there are some hidden problems in the code. Did you have the same problem? > > Best wishes, > Sergey > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From giannozz at nest.sns.it Wed Dec 8 22:07:24 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 8 Dec 2004 22:07:24 +0100 Subject: [Pw_forum] Question on Compiling. In-Reply-To: <20041208070635.GA2672@crysden.ijs.si> References: <20041208070635.GA2672@crysden.ijs.si> Message-ID: <200412082207.24156.giannozz@nest.sns.it> On Wednesday 08 December 2004 08:06, Tone Kokalj wrote: > You will need a working Fortran90 compiler to compile PWscf. > The g77 is a Fortran77 compiler and cannot do it. For example, > you may try to get the Intel Fortran90 compiler. g95 also works, mostly (or at least, it did the last time I tried): it can be downloaded form http://www.g95.org . Paolo From gn203 at hermes.cam.ac.uk Wed Dec 8 23:26:15 2004 From: gn203 at hermes.cam.ac.uk (Gana Natarajan) Date: Wed, 8 Dec 2004 22:26:15 +0000 (GMT) Subject: [Pw_forum] Periodic boundary conditions Message-ID: Dear PWScf authors, I wish to use Pwscf 2.1.1 to create a glass by cooling from the liquid state. But I could not find in the MD routines, dynamics.f90 and vcsmd.f90, any application of periodic boundary conditions (PBC's). These would be required in order to shift back atoms which leave the cell during the MD and also to calculate the forces from the nearest image atoms. I notice that in FPMD there are PBC's, but I wish to use PWScf to perform Born-Oppenheimer surface dynamics. Please let me know if PBC's are already implemented or if they can be added in the MD and variable-cell MD with a cubic cell. Thanks, Gana ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Gana Natarajan Ph. D student Amorphous Materials Group Department of Chemistry Lensfield Road Cambridge CB2 1EW United Kingdom Tel: +44 -(01223) 336 532 Fax: +44- (01223) 336 362 From tim_teatro at rogers.com Thu Dec 9 01:33:18 2004 From: tim_teatro at rogers.com (Timothy A.V. Teatro) Date: Wed, 8 Dec 2004 19:33:18 -0500 Subject: [Pw_forum] My Thanks to Aaron In-Reply-To: <20041208173901.27555.18229.Mailman@democritos.sissa.it> Message-ID: <20041209003313.04FC911275C@democritos.sissa.it> Hi Aaron, I just wanted to let you know that the minimization worked. I wanted to express my gratitude, but you do not include your e-mail address in your signature. I hope that I am not out of line by posting 'non-business' here. From xywu at imr.ac.cn Thu Dec 9 03:29:06 2004 From: xywu at imr.ac.cn (xywu) Date: Thu, 09 Dec 2004 10:29:06 +0800 Subject: [Pw_forum] Re:Question on Compiling In-Reply-To: <20041208173901.27555.18229.Mailman@democritos.sissa.it> References: <20041208173901.27555.18229.Mailman@democritos.sissa.it> Message-ID: <41B7B872.2060901@imr.ac.cn> pw_forum-request at pwscf.org wrote: >Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > >To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum >or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > >You can reach the person managing the list at > pw_forum-admin at pwscf.org > >When replying, please edit your Subject line so it is more specific >than "Re: Contents of Pw_forum digest..." > > >Today's Topics: > > 1. Re: Question on Compiling. (Tone Kokalj) > 2. Reply to Paolo Cazzato (Timothy A.V. Teatro) > 3. Re: Reply to Paolo Cazzato (aaron at nemo.physics.ncsu.edu) > 4. Re: Problem (Chao Cao) > >--__--__-- > >Message: 1 >Date: Wed, 8 Dec 2004 08:06:35 +0100 >From: Tone Kokalj >To: pw_forum at pwscf.org >Subject: Re: [Pw_forum] Question on Compiling. >Reply-To: pw_forum at pwscf.org > >On Wed, Dec 08, 2004 at 03:10:05AM +0000, ?? ???? wrote: > > >>Dear everyone: >> I am a newbie on pwSCF, and I really can??t get it be compiled on my PC >>with Red Hat Linux 9.0 with g77 compiler(version 3.2.2): >> >> > >You will need a working Fortran90 compiler to compile PWscf. The g77 >is a Fortran77 compiler and cannot do it. For example, you may try to >get the Intel Fortran90 compiler. > >Regards, Tone > > > you can compile the Pwscf by Intel Fortran90 compiler (ifc 8.1 is ok, and two errors occur when ifc 8.0 is used!) which can be download from intel website. Good luck! -- ------------------------------------------------------------ Best regards X.Y.Wu Shenyang National Laboratory for Materials Science(SYNL) Institute of Metal Research (IMR) the Chinese Academy of Science (CAS) E_mail:xywu at imr.ac.cn From proffess at yandex.ru Thu Dec 9 08:22:32 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Thu, 9 Dec 2004 10:22:32 +0300 (MSK) Subject: [Pw_forum] Problem In-Reply-To: References: Message-ID: <41B7FD38.000001.22836@tide.yandex.ru> Dear Chao Cao, Thank you very much for your message. Your situation is the same of my. But I run the code on IBM PPC970 cluster. I can try to use other mathematical libraries, may be it helps. Best regards, Sergey From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Dec 9 09:06:46 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 09 Dec 2004 09:06:46 +0100 Subject: [Pw_forum] Periodic boundary conditions In-Reply-To: Your message of "Wed, 08 Dec 2004 22:26:15 GMT." Message-ID: <200412090806.iB986kf05594@yello.theochem.ruhr-uni-bochum.de> >>> "GN" == Gana Natarajan writes: GN> Dear PWScf authors, dear gana, GN> I wish to use Pwscf 2.1.1 to create a glass by cooling from the liquid GN> state. GN> But I could not find in the MD routines, dynamics.f90 and vcsmd.f90, any GN> application of periodic boundary conditions (PBC's). These would be GN> required in order to shift back atoms which leave the cell during the GN> MD and also to calculate the forces from the nearest image atoms. don't worry. PBCs are active. in fact, PWScf uses a plane waves basis set which is only then very efficient when uses with crystals and other periodic systems. thus the usual problem is the other way around: you have to use a rather large system cell to avoid the side effect of periodic image interactions in a slab or cluster calculation. minimum image conventions, however, are usually not applied to the trajectory of the atoms (this is true for other similar codes as well). if you need this, you can do this afterwards just as well. best regards, axel. GN> I notice that in FPMD there are PBC's, but I wish to use PWScf to GN> perform Born-Oppenheimer surface dynamics. GN> Please let me know if PBC's are already implemented or if they can be GN> added in the MD and variable-cell MD with a cubic cell. GN> Thanks, GN> Gana GN> ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ GN> Gana Natarajan GN> Ph. D student GN> Amorphous Materials Group GN> Department of Chemistry GN> Lensfield Road GN> Cambridge CB2 1EW GN> United Kingdom GN> Tel: +44 -(01223) 336 532 GN> Fax: +44- (01223) 336 362 GN> _______________________________________________ GN> Pw_forum mailing list GN> Pw_forum at pwscf.org GN> http://www.democritos.it/mailman/listinfo/pw_forum -- ======================================================================= 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 giannozz at nest.sns.it Thu Dec 9 10:13:54 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 9 Dec 2004 10:13:54 +0100 Subject: [Fwd: [Pw_forum] (no subject)] In-Reply-To: <53197.202.41.111.151.1102442663.squirrel@202.41.111.151> References: <53197.202.41.111.151.1102442663.squirrel@202.41.111.151> Message-ID: <200412091013.54993.giannozz@nest.sns.it> On Tuesday 07 December 2004 19:04, Mousumi Upadhyay Kahaly wrote: > for a few clusters, for the last representation of the cluster, the > |ddv_scf|^2 does not converge please provide a test and the relative output Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Thu Dec 9 10:30:43 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 9 Dec 2004 10:30:43 +0100 Subject: [Pw_forum] Problem In-Reply-To: References: Message-ID: <200412091030.43613.giannozz@nest.sns.it> On Wednesday 08 December 2004 18:38, Chao Cao wrote: > I guess what you mean is the program just got stalled, > without any error, output whatsoever, am I right? the following items in the manual: ---------------------------------- - pw.x crashes with no error message at all. This happens quite often in parallel execution, or under a batch queue, or if you are writing the output to a file. When the program crashes, part of the output, including the error message, may be lost, or hidden into error files where nobody looks into. It is the fault of the operating system, not of the code. Try to run interactively and to write to the screen. ---------------------------------- [ it may also be useful to #define DEBUG in startup.f90: all processes will write their output to file ] and: ---------------------------------- - pw.x runs but nothing happens. Possible reasons: -in parallel execution, the code died on just one processor. Unpredictable behavior may follow. -in serial execution, the code encountered a floating-point error and goes on producing NaN's (Not a Number) forever unless exception handling is on (and usually it isn't). ---------------------------------- [ actually the second point may also happen in parallel execution ] apply to this case as well > It seems that this problem is actually related with MPI, and, somehow > with the library you used. I tried to use a serial version of pw, and it > runs OK. Furthermore, if I abandon MKL, it also runs without stalled. it looks like a problem with linear algebra routines Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From proffess at yandex.ru Thu Dec 9 12:16:13 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Thu, 9 Dec 2004 14:16:13 +0300 (MSK) Subject: [Pw_forum] Problem In-Reply-To: <200412091030.43613.giannozz@nest.sns.it> References: <200412091030.43613.giannozz@nest.sns.it> Message-ID: <41B833FD.000012.32461@colgate.yandex.ru> Dear Paolo, Thank you very much for your reply. I compiled the code with DEBUG option and run again on 4 processors using local disks. The code again "stops" after second step. I connected with blade nodes and see that code was working. I got three files out_2, out_3, out_4, but they are empty. So, what should I do next? Sergey From hushujun at mail.sdu.edu.cn Thu Dec 9 12:45:01 2004 From: hushujun at mail.sdu.edu.cn (=?gb2312?B?uvrK9778?=) Date: Thu, 09 Dec 2004 19:45:01 +0800 Subject: [Pw_forum] Calculate the charge states? Fermi level? Message-ID: <302592701.06608@mail.sdu.edu.cn> Dear Drs, When I calculate the formation energy of impurities which relate to the charge states, how can i add or deprive an electron on the impurity atom, as -1 or +1 charged? Should I construct the new pp, or set the value of variable "nelec" in the input file?( I donnt think they are the proper methords above) Another question, such message is extracted from the outfile of pw calculation: k = 0.0000 0.0000 0.0000 (17221 PWs) bands (ev): -7.2587 -7.1101 -2.7191 -1.8977 2.7554 5.0637 6.8914 6.8914 6.9326 6.9326 7.7895 9.2568 9.2569 9.3341 9.3341 9.8081 15.2266 15.6076 15.6078 15.7622 15.7623 15.9133 16.9850 17.0452 the Fermi energy is 12.4174 ev "real" Fermi level ,as an negative number indicating the ionization energy of an electron on the Ef, is as one wants. How can i get it? Best wishes Shujun Hu ____________________________ hushujun at mail.sdu.edu.cn From leoant21 at hotmail.com Thu Dec 9 14:39:04 2004 From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=) Date: Thu, 09 Dec 2004 13:39:04 +0000 Subject: [Pw_forum] RE:Re:Question on Compiling. In-Reply-To: <20041208173901.27555.18229.Mailman@democritos.sissa.it> Message-ID: > I am a newbie on pwSCF, and I really can??t get it be compiled on my PC > > with Red Hat Linux 9.0 with g77 compiler(version 3.2.2): > >You will need a working Fortran90 compiler to compile PWscf. The g77 >is a Fortran77 compiler and cannot do it. For example, you may try to >get the Intel Fortran90 compiler. ~~~~~~~~~~~~~~~~~~Thank you. And I made it with my classmate's help, though I don't know some specific things about it! sigh. However I am here and hope to learn more from everyone here. Regards _________________________________________________________________ ??????????????? MSN Hotmail? http://www.hotmail.com From baroni at sissa.it Thu Dec 9 15:25:40 2004 From: baroni at sissa.it (Stefano Baroni) Date: Thu, 9 Dec 2004 15:25:40 +0100 Subject: [Pw_forum] Calculate the charge states? Fermi level? In-Reply-To: <302592701.06608@mail.sdu.edu.cn> References: <302592701.06608@mail.sdu.edu.cn> Message-ID: <3422F614-49EE-11D9-B705-000A95CDDD16@sissa.it> On Dec 9, 2004, at 12:45 PM, ??? wrote: > > Dear Drs, > When I calculate the formation energy of impurities which relate to > the charge > states, how can i add or deprive an electron on the impurity atom, as > -1 or +1 > charged? This is done by changing the total number of electrons in the simulation cell. With periodic boundary conditions (which are implicitly used in any plane-wave calculation) this would imply a macroscopically charged system, which requires proper neutralization, usually achieved by adding a unifrorm charge backgroung. A background with the appropriate charge state is implicitly assumed by the convetion that the G=0 Fourier component of the crystal electrostatic potential is finite (conventionally, zero) > Should I construct the new pp, definitely not. a "good" pp is supposed do describe different charge state of a same atom > or set the value of variable "nelec" in > the input file? yes > ( I donnt think they are the proper methords above) > Another question, such message is extracted from the outfile of pw > calculation: > k = 0.0000 0.0000 0.0000 (17221 PWs) bands (ev): > > -7.2587 -7.1101 -2.7191 -1.8977 2.7554 5.0637 6.8914 > 6.8914 > 6.9326 6.9326 7.7895 9.2568 9.2569 9.3341 9.3341 > 9.8081 > 15.2266 15.6076 15.6078 15.7622 15.7623 15.9133 16.9850 > 17.0452 > > the Fermi energy is 12.4174 ev > "real" Fermi level ,as an negative number indicating the ionization > energy of an > electron on the Ef, is as one wants. How can i get it? This a question whose answer requires some study of condensed-matter physics. Orbital energies in PWscf (as well as in any other code dealing with the electronic structure of infinite systems) are defined with respect to an *arbitrary* energy reference level. You should first understand well the fact that this arbitrariness is a necessary consequence of the fact that the system is infinite *and* of the long-range nature of the electrostatic interactions. A ionization potential can only be defined in a finite (or semi-infinite) system. In the latter case, the long-range nature of the Coulomb intercation determines a finite potential drop if a dipolar layer is super-imposed to the surface, yet this dipolar layer - not being associated with any electric field - has no observable effects deep in the bulk. To cut the long story short, the ionization potential of a solid is *not* a property of the bulk, but can only be obtained from a surface calculation ... Thisnk a bit about this and then revert to us if, after thinking, you still cannot find the answer to your legitimate question. Take care - Stefano Baroni --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 3181 bytes Desc: not available Url : /pipermail/attachments/20041209/6ec64505/attachment.bin From cao at qtp.ufl.edu Thu Dec 9 17:35:59 2004 From: cao at qtp.ufl.edu (Chao Cao) Date: Thu, 9 Dec 2004 11:35:59 -0500 (EST) Subject: [Pw_forum] Problem In-Reply-To: <200412091030.43613.giannozz@nest.sns.it> Message-ID: Hi, Thanks for reply. But does this part of the manual actually apply here? Coz the program actually didn't crash, it was running but doing wierd stuff without any output. I tried to make it write to the screen, however, it turns out to be exactly the same situation. The output stopped after certain steps, and the program was still executing. Best wishes, Chao Cao On Thu, 9 Dec 2004, Paolo Giannozzi wrote: > On Wednesday 08 December 2004 18:38, Chao Cao wrote: > > > I guess what you mean is the program just got stalled, > > without any error, output whatsoever, am I right? > > the following items in the manual: > ---------------------------------- > - pw.x crashes with no error message at all. > > This happens quite often in parallel execution, or under a batch > queue, or if you are writing the output to a file. > When the program crashes, part of the output, including the error > message, may be lost, or hidden into error files where nobody looks > into. It is the fault of the operating system, not of the code. > Try to run interactively and to write to the screen. > ---------------------------------- > [ it may also be useful to #define DEBUG in startup.f90: all processes > will write their output to file ] and: > ---------------------------------- > - pw.x runs but nothing happens. > > Possible reasons: > -in parallel execution, the code died on just one processor. > Unpredictable behavior may follow. > -in serial execution, the code encountered a floating-point error > and goes on producing NaN's (Not a Number) forever unless > exception handling is on (and usually it isn't). > ---------------------------------- > [ actually the second point may also happen in parallel execution ] > apply to this case as well > > > It seems that this problem is actually related with MPI, and, somehow > > with the library you used. I tried to use a serial version of pw, and it > > runs OK. Furthermore, if I abandon MKL, it also runs without stalled. > > it looks like a problem with linear algebra routines > > Paolo > > -- > Paolo Giannozzi e-mail: giannozz at nest.sns.it > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From giannozz at nest.sns.it Thu Dec 9 19:50:55 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 9 Dec 2004 19:50:55 +0100 Subject: [Pw_forum] Problem In-Reply-To: References: Message-ID: <200412091950.55785.giannozz@nest.sns.it> On Thursday 09 December 2004 17:35, Chao Cao wrote: > Thanks for reply. But does this part of the manual actually apply > here? Coz the program actually didn't crash, it was running but > doing weird stuff without any output. I have occasionally seen this behavior in the past: - when one MPI process encounters an error, while the others don't. This was happening on the SP3 in Princeton using k-point parallelization: if the diagonalization crashed on a specific k-point, the code hung. It was a problem with diagonalization libraries that has never been clarified. - when one MPI process encounters a condition that forces one process to follow a different flow from that of other processes. For instance: one process thinks that he has converged, while the others don't. This used to happen on the first T3D: processes that were doing exactly the same calculation produced slightly different answers. Of course it was a problem of the operating system, not of the code. The only way I know to track similar problems is to follow the code flow and to put stops until you understand where and why things go wrong. Unfortunately it is a time-consuming process and the origin of the problem could be quite subtle, or not even directly related to bugs in the code. Anyway: if you have a test that hangs reliably, please submit it Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From cao at qtp.ufl.edu Thu Dec 9 21:08:15 2004 From: cao at qtp.ufl.edu (Chao Cao) Date: Thu, 9 Dec 2004 15:08:15 -0500 (EST) Subject: [Pw_forum] Problem In-Reply-To: <200412091950.55785.giannozz@nest.sns.it> Message-ID: Well, I see this behavior almost every time when I do vc-relax on an Itanium2 cluster. I was wondering if it was due to MKL, but it's not. However, pw.x runs OK under a IBM RS6000 cluster. A "definitely-go-hell" input file: &control calculation = 'vc-relax' title = 'alpha-quartz' restart_mode = 'from_scratch' nstep = 500, iprint = 20 tstress = .true., tprnfor = .true. dt = 10.0 prefix = 'sio2' pseudo_dir = '../../pp/' outdir = './' / &system ibrav = 4, celldm(1) = 9.6, celldm(3) = 1.10, nat = 9, ntyp = 2 ecutwfc = 80.0 nosym = .true. / &electrons conv_thr = 1.0D-7 mixing_mode = 'plain', mixing_beta = 0.2D0 diagonalization = 'david' / &ions ion_dynamics = 'damp' minimization_scheme = 'damped-dyn', damp = 0.5 reset_vel = .true. / &cell cell_dynamics = 'damp-pr' cell_factor = 1.5D0 / ATOMIC_SPECIES Si 2.0 Si.pbe-rrkj.UPF O 2.0 O.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal Si 0.46880915 0.00000000 0.66666667 Si 0.00000000 0.46880915 0.33333333 Si -0.46880915 -0.46880915 0.00000000 O 0.40622487 0.26840588 0.77904595 O -0.26840588 0.13576296 0.44752077 O -0.13576296 -0.40622487 0.11246441 O 0.26840588 0.40622487 -0.77904595 O -0.40622487 -0.13576296 -0.11246441 O 0.13576296 -0.26840588 -0.44752077 K_POINTS automatic 4,4,4,1,1,1 Best Wishes, Chao Cao On Thu, 9 Dec 2004, Paolo Giannozzi wrote: > On Thursday 09 December 2004 17:35, Chao Cao wrote: > > > Thanks for reply. But does this part of the manual actually apply > > here? Coz the program actually didn't crash, it was running but > > doing weird stuff without any output. > > I have occasionally seen this behavior in the past: > > - when one MPI process encounters an error, while the others > don't. This was happening on the SP3 in Princeton using k-point > parallelization: if the diagonalization crashed on a specific k-point, > the code hung. It was a problem with diagonalization libraries > that has never been clarified. > > - when one MPI process encounters a condition that forces one > process to follow a different flow from that of other processes. > For instance: one process thinks that he has converged, while > the others don't. This used to happen on the first T3D: processes > that were doing exactly the same calculation produced slightly > different answers. Of course it was a problem of the operating > system, not of the code. > > The only way I know to track similar problems is to follow the > code flow and to put stops until you understand where and > why things go wrong. Unfortunately it is a time-consuming > process and the origin of the problem could be quite subtle, > or not even directly related to bugs in the code. Anyway: if > you have a test that hangs reliably, please submit it > > Paolo > > -- > Paolo Giannozzi e-mail: giannozz at nest.sns.it > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > From proffess at yandex.ru Fri Dec 10 16:51:45 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Fri, 10 Dec 2004 18:51:45 +0300 (MSK) Subject: [Pw_forum] Problem In-Reply-To: <200412091030.43613.giannozz@nest.sns.it> References: <200412091030.43613.giannozz@nest.sns.it> Message-ID: <41B9C611.000019.30392@ariel.yandex.ru> Dear Paolo, I spent a lot of time to use different libraries for the PWscf code. But always the result was the same. So, now, I don't know what should I do, because now I cannot use PWscf code (for my job I used 88 processors and fully loaded our NFS system and after that other users could not use our cluster and everyone was very upset). I think we could come back to this problem on PWscf tutorial at Trieste. Best wishes, Sergey From tyan at nankai.edu.cn Sat Dec 11 06:26:18 2004 From: tyan at nankai.edu.cn (Tianying Yan) Date: Sat, 11 Dec 2004 13:26:18 +0800 Subject: [Pw_forum] problem with MPI Message-ID: <302742821.14143@nankai.edu.cn> Dear pwscfer's I can compile the MPI version of espresso package sucessfully and it runs on 2 processors within the same node. However, it crashes whenever I try to run the example on more than 2 processors, which means the communications need to be setup across the node. We have marinet switch and I can run other MPI program sucessfully. Is there some problem with my MPI running environment? or I need to specify something in the make.sys file? When running on 4 processors (2 nodes), the error message in the output looks: ************************************************************************ **** **** **** CPV: variable-cell Car-Parrinello molecular dynamics **** **** using ultrasoft Vanderbilt pseudopotentials - v.2.1.1 **** **** **** ************************************************************************ Parallel version (MPI) Number of processors in use: 4 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 1 stopping ... reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 1 from read_namelists : error # 1 reading namelist control reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... [3] MPI Abort by user Aborting program ! [3] Aborting program! [1] MPI Abort by user Aborting program ! [1] Aborting program! and the file 'CRASH' looks: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from read_namelists : error # 0 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from read_namelists : error # 0 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 2 from read_namelists : error # 0 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from read_namelists : error # 0 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Thanks, Tianying -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041211/f4d5c0aa/attachment.htm From mpayami at aeoi.org.ir Sat Dec 11 08:04:35 2004 From: mpayami at aeoi.org.ir (Mahmoud Payami) Date: Sat, 11 Dec 2004 10:34:35 +0330 Subject: [Pw_forum] error in making cp References: <302742821.14143@nankai.edu.cn> Message-ID: <000a01c4df4f$abe26d50$0e6510ac@aeoi.org.ir> Dear All, Compilation of "cp" from version 2.1.1 fails with message: --------------------------------------------- PARAMETER(MPI_DOUBLE_PRECISION=1275070505) Error 85 at (297:/usr/local/include/mpif.h): This entity has already been given attribute PARAMETER -------------------------------------------- The value of this parameter in /usr/local/include/mpif.h is different from the message and is: 1275070495. It seems some routine tries to change the value of this parameter which is not allowed. I would be grateful if somebody comments this issue and help fixing the problem. PS: I am using the combination ifc7.1+mkl6.1 With best regards, Mahmoud Payami -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041211/2bd62412/attachment.htm From mpayami at aeoi.org.ir Sat Dec 11 09:31:30 2004 From: mpayami at aeoi.org.ir (Mahmoud Payami) Date: Sat, 11 Dec 2004 12:01:30 +0330 Subject: [Pw_forum] parallel for single k point calculation References: <302742821.14143@nankai.edu.cn> <000a01c4df4f$abe26d50$0e6510ac@aeoi.org.ir> Message-ID: <001f01c4df5b$d06aba90$0e6510ac@aeoi.org.ir> Dear All, How can I run pw.x for a single k point in parallel? Is it possible? Thanks in advance. Mahmoud Payami -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041211/d77bbf7c/attachment.htm From reboredo1 at llnl.gov Sat Dec 11 04:52:23 2004 From: reboredo1 at llnl.gov (Fernando Reboredo) Date: Fri, 10 Dec 2004 19:52:23 -0800 Subject: [Pw_forum] small bug in restart.f90 Message-ID: <0ca301c4df34$d2a52bf0$2cd37380@physics.llnl.gov> The problem appears when pwscf is run in an ibm_aix cluster in restart mode without a "*.save" file. symptoms: after successfully exiting electron and after the first call to move_ions seqopn tries to use a unit already open and stops. I trace the problem back to the restart module subroutine readfile_new. Specifically at this section of the code ! ! ... end of declarations ! ! ! read configuration from .save file ! ierr = 0 filename = trim( prefix )//'.save' WRITE( stdout, '(/,5x,"Reading file ",a14)') filename ! if( ionode ) THEN call seqopn (ndr, filename, 'unformatted', exst) write(*,*) 'Inside ions' if ( .not. exst ) then close (unit = ndr, status = 'delete') ierr = 1 endif rewind ndr !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! The error apears with in an ibm_aix (I do not know if in other machines as well) tries to rewind a file that does not exist or has been just deleted. In that case the rewind command opens a unit and creates a file fort.$ndr in the working directory. That file remains open until it causes the CRASH when the restart information is saved. The solution is if ( .not. exst ) then close (unit = ndr, status = 'delete') ierr = 1 else rewind ndr endif I have been using the code for a month now. Nicely done!. Regards to all Fernando Reboredo -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041210/664edf33/attachment.htm From proffess at yandex.ru Sun Dec 12 18:20:34 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Sun, 12 Dec 2004 20:20:34 +0300 (MSK) Subject: [Pw_forum] small bug in restart.f90 In-Reply-To: <0ca301c4df34$d2a52bf0$2cd37380@physics.llnl.gov> References: <0ca301c4df34$d2a52bf0$2cd37380@physics.llnl.gov> Message-ID: <41BC7DE2.000002.01288@camay.yandex.ru> Dear Fernando, I had this problem also on other machines including IBM: "erron in connected unit", if I use restart type and no *save* file. So, your suggestion is a nice solution. Best regards, Sergey From yuwen_66 at yahoo.com Mon Dec 13 04:50:19 2004 From: yuwen_66 at yahoo.com (W. YU) Date: Sun, 12 Dec 2004 19:50:19 -0800 (PST) Subject: [Pw_forum] phonon modes identification Message-ID: <20041213035019.96916.qmail@web51008.mail.yahoo.com> Dear all, I am doing some phonon calculations. I hope to know which irreducible representation corresponds to which mode. In doing so, it seems I have to look at the eigenvectors of the specific mode. But the eigenvectors given in the Dyn files are complex numbers. Then what should I do to accomplish my goal? Plus, the eigenvectors are given in cartesian coordinates, I hope to know how is this coordinate system chosen? Does it influence the analysis of the results? thanks Wen Yu __________________________________ Do you Yahoo!? Take Yahoo! Mail with you! Get it on your mobile phone. http://mobile.yahoo.com/maildemo From sbraccia at sissa.it Mon Dec 13 08:15:55 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Mon, 13 Dec 2004 08:15:55 +0100 Subject: [Pw_forum] parallel for single k point calculation In-Reply-To: <001f01c4df5b$d06aba90$0e6510ac@aeoi.org.ir> References: <302742821.14143@nankai.edu.cn> <000a01c4df4f$abe26d50$0e6510ac@aeoi.org.ir> <001f01c4df5b$d06aba90$0e6510ac@aeoi.org.ir> Message-ID: <41BD41AB.2050603@sissa.it> Dear Mahmoud Payami, of course you can. If you run the parallel version of the program on N cpus, the code will distribute the plane waves among the processors (this is called R&G parallelization) so that both the memory and workload are distributed. This is done automatically. When you have k points and you want to parallelize also on k points, you must run your job with the option -npool NK, where NK is some number smaller than the total number of k-points and smaller than the number of cpus. Here some exaples, where I suppose that your job has 10 k-points. When you have just 1 k-point (for example gamma), the case 1 is the only possibility. Whenever possible a balance of the two parallelizations (case 2) gives the best speedup. 1) without k-points (only R&G): mpirun -np 10 pw.x -in input > output 2) with k-points (10) and R&G : mpirun -np 10 pw.x -npool 2 -in input > output 3) with k-points (10) only (no R&G): mpirun -np 10 pw.x -npool 10 -in input > output Best, carlo sbraccia Mahmoud Payami wrote: > Dear All, > > How can I run pw.x for a single k point in parallel? Is it possible? > Thanks in advance. > > Mahmoud Payami > From mpayami at aeoi.org.ir Mon Dec 13 12:13:12 2004 From: mpayami at aeoi.org.ir (Mahmoud Payami) Date: Mon, 13 Dec 2004 14:43:12 +0330 Subject: [Pw_forum] parallel for single k point calculation References: <302742821.14143@nankai.edu.cn> <000a01c4df4f$abe26d50$0e6510ac@aeoi.org.ir> <001f01c4df5b$d06aba90$0e6510ac@aeoi.org.ir> <41BD41AB.2050603@sissa.it> Message-ID: <000a01c4e104$bbf98ff0$0e6510ac@aeoi.org.ir> Dear Carlo, Thank you very much for your clear explanation of different kinds of paralellizations. I checked the first case and it works. Thank you again. Mahmoud > Dear Mahmoud Payami, > > of course you can. > > If you run the parallel version of the program on N cpus, the code will > distribute the plane waves among the processors (this is called R&G > parallelization) so that both the memory and workload are distributed. > This is done automatically. > > When you have k points and you want to parallelize also on k points, you > must run your job with the option -npool NK, where NK is some number > smaller than the total number of k-points and smaller than the number of > cpus. > > Here some exaples, where I suppose that your job has 10 k-points. When > you have just 1 k-point (for example gamma), the case 1 is the only > possibility. Whenever possible a balance of the two parallelizations > (case 2) gives the best speedup. > > 1) without k-points (only R&G): > > mpirun -np 10 pw.x -in input > output > > > 2) with k-points (10) and R&G : > > mpirun -np 10 pw.x -npool 2 -in input > output > > > 3) with k-points (10) only (no R&G): > > mpirun -np 10 pw.x -npool 10 -in input > output > > > Best, > > carlo sbraccia > > > Mahmoud Payami wrote: >> Dear All, >> >> How can I run pw.x for a single k point in parallel? Is it possible? >> Thanks in advance. >> >> Mahmoud Payami >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From giannozz at nest.sns.it Mon Dec 13 12:27:27 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 13 Dec 2004 12:27:27 +0100 Subject: [Pw_forum] problem with MPI In-Reply-To: <302742821.14143@nankai.edu.cn> References: <302742821.14143@nankai.edu.cn> Message-ID: <200412131227.27611.giannozz@nest.sns.it> On Saturday 11 December 2004 06:26, Tianying Yan wrote: > When running on 4 processors (2 nodes), the error message in the > output looks: [...] > from read_namelists : error # 1 > stopping ... > reading namelist control From the manual: If [...] the code stops at the first namelist (``control'') and you are running on a PC cluster: your communication library (MPI) might not be properly configured to allow input redirection (so that you are effectively reading an empty file). See section "Running on parallel machines'', or inquire with your local computer wizard (if any). In the section "Running on parallel machines'' you find: Some implementations of the MPI library may have problems with input redirection in parallel. If this happens, use the option -in (or -inp or -input), followed by the input file name. Example: pw.x -in input -npool 4 > output. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From titas at students.mrc.iisc.ernet.in Mon Dec 13 18:26:33 2004 From: titas at students.mrc.iisc.ernet.in (titas at students.mrc.iisc.ernet.in) Date: Mon, 13 Dec 2004 22:56:33 +0530 (IST) Subject: [Pw_forum] GGA potentials Message-ID: Hi, I am using pwscf code with GGA potentials. I am basically trying to look at the charge density contours of different metals. I find a difference in the contours with change in the ecut and ecutrho values (minute details in charge density get changed). Is there any optimum ecut and ecutrho value for metals ( W, Cr Mo etc) ? And what are the other important parameters when working with metallic systems. thanks, with regards, Titas. From manij at hotmail.com Mon Dec 13 21:56:16 2004 From: manij at hotmail.com (Manish Jain) Date: Mon, 13 Dec 2004 14:56:16 -0600 Subject: [Pw_forum] Spin Spirals Message-ID: I saw a message thread from October on the mailing list about spin spirals and was wondering about the status of that in the code. Is anyone implementing it? I am interested in using this feature. Updates/Comments are welcome. Thanks, Manish From xhongjun at mail.ustc.edu.cn Tue Dec 14 02:46:09 2004 From: xhongjun at mail.ustc.edu.cn (xianghjun) Date: Tue, 14 Dec 2004 09:46:09 +0800 Subject: [Pw_forum] Spin Spirals In-Reply-To: References: Message-ID: <41BE45E1.8090901@mail.ustc.edu.cn> Manish Jain wrote: > I saw a message thread from October on the mailing list about spin > spirals and was wondering about the status of that in the code. Is > anyone implementing it? I am interested in using this feature. > > Updates/Comments are welcome. > > Thanks, > Manish > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum I used to want to calculate the exchange parameter J using the spin spirals method, however now I have got the exchange parameter using the supercell method. So my plan for implementing spin spirals in PWscf has not been started. Sorry for my idleness, -:) Best Regards, xianghjun From yuwen_66 at yahoo.com Tue Dec 14 03:22:49 2004 From: yuwen_66 at yahoo.com (W. YU) Date: Mon, 13 Dec 2004 18:22:49 -0800 (PST) Subject: [Pw_forum] occupation problem when system changes from insulator to metal Message-ID: <20041214022249.82871.qmail@web51005.mail.yahoo.com> Dear all pw users, In pwscf, if one wants to do a calculation for metal, one has to add the following lines: occupations = 'smearing', degauss = 0.02, smearing = 'methfessel-paxton' or something similar. This is not neccessary for semiconductor or insulator. Now my quesiton is: What should I do when I am dealing with a system which is expected to undergo a transformation from insulator to metal under high pressure, but I don't know when it will happens. Of course, I will start without the above lines, but ... then, when should I add them, or don't add them at all even if I am sure the state under investigation is metallic now. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From likedew at phys.ksu.edu Tue Dec 14 03:48:19 2004 From: likedew at phys.ksu.edu (Hong, SamPyo) Date: Mon, 13 Dec 2004 20:48:19 -0600 Subject: [Pw_forum] Sementation fault error with ph.x Message-ID: Hello, dear Pwscf users, I am trying to calculate the G-point frequencies of N/Cu(100) system. However, I am experiencing the sementation fault error in the very beginning of running of ph.x. It seems that alyways the process 0 has the problem. I increased the total number of cpus from 8 to 16 without improvement. Please take a look at the error shown in the below and let me hear your valuable advices. The machine platform used for the calculation is IBM POWER 4. Best regards, Sampyo. ==OUTPUT of ph.x ================== Parallel version (MPI) Number of processors in use: 16 R & G space division: nprocp = 16 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 =308 npp = 20 ncplane = 1600 Planes per process (smooth): nr3s=220 npps= 14 ncplanes= 784 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 68 13298 14 34 4696 10 770 2 20 67 13273 14 34 4686 10 768 3 20 68 13292 14 34 4682 10 768 4 20 68 13292 14 34 4690 11 781 5 19 68 13288 14 34 4700 10 762 6 19 68 13288 14 34 4674 10 766 7 19 68 13288 14 34 4680 10 764 8 19 68 13288 14 34 4704 10 768 9 19 68 13288 14 34 4700 10 764 10 19 68 13288 14 34 4704 10 766 11 19 67 13273 14 34 4704 10 766 12 19 68 13294 14 35 4717 10 766 13 19 67 13273 13 34 4676 10 782 14 19 68 13290 13 34 4680 10 766 15 19 68 13296 13 34 4688 10 768 16 19 68 13296 13 34 4692 10 766 0 308 1085 212605 220 545 75073 161 12291 nbndx = 116 nbnd = 104 natomwfc = 116 npwx = 624 nelec = 208.00 nkb = 250 ngl = 2958 ===End of the OUTPUT======================= ===Error message =========================== STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 STOP 1 ERROR: 0031-250 task 0: Segmentation fault ERROR: 0031-250 task 13: Terminated ERROR: 0031-250 task 9: Terminated ERROR: 0031-250 task 14: Terminated ERROR: 0031-250 task 8: Terminated ERROR: 0031-250 task 11: Terminated ERROR: 0031-250 task 1: Terminated ERROR: 0031-250 task 15: Terminated ERROR: 0031-250 task 2: Terminated ERROR: 0031-250 task 3: Terminated ERROR: 0031-250 task 4: Terminated ERROR: 0031-250 task 5: Terminated ERROR: 0031-250 task 12: Terminated ERROR: 0031-250 task 7: Terminated ERROR: 0031-250 task 10: Terminated ERROR: 0031-250 task 6: Terminated ====End of the Error message =============== From sbraccia at sissa.it Tue Dec 14 08:03:38 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Tue, 14 Dec 2004 08:03:38 +0100 Subject: [Pw_forum] occupation problem when system changes from insulator to metal In-Reply-To: <20041214022249.82871.qmail@web51005.mail.yahoo.com> References: <20041214022249.82871.qmail@web51005.mail.yahoo.com> Message-ID: <41BE904A.5020304@sissa.it> Dear W. YU, the smearing technique can be used also with insulators. Indeed this is the correct thing to do whenever you are not sure that your system has a gap. For example, in the case of a structural relaxation, even if you know that the converged structure is an insulator, you generally ignore what is the electronic structure of the starting and of all the intermediate configurations. In this case the safest thing to do is to use a small smearing: if the system results to be an insulator the smearing will be in the gap and it will not affect the total energy (provided that degauss is much smaller than the band gap). The same idea applies to any kind of dynamics (standard molecular dynamics and variable cell dynamics included). The drawback of the smearing technique is that the number of bands is 20% larger than in the case of fixed occupation but, in general, this overload is worth. carlo W. YU wrote: > Dear all pw users, > > In pwscf, if one wants to do a calculation for metal, > one has to add the following lines: > > occupations = 'smearing', > degauss = 0.02, > smearing = 'methfessel-paxton' > > or something similar. This is not neccessary for > semiconductor or insulator. Now my quesiton is: What > should I do when I am dealing with a system which is > expected to undergo a transformation from insulator to > metal under high pressure, but I don't know when it > will happens. Of course, I will start without the > above lines, but ... then, when should I add them, or > don't add them at all even if I am sure the state > under investigation is metallic now. > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From yuwen_66 at yahoo.com Tue Dec 14 10:22:18 2004 From: yuwen_66 at yahoo.com (W. YU) Date: Tue, 14 Dec 2004 01:22:18 -0800 (PST) Subject: [Pw_forum] occupation problem when system changes from insulator to metal Message-ID: <20041214092218.43584.qmail@web51001.mail.yahoo.com> Dear sbraccia carlo, Thank you very much for your reply and detailed explanations. I am now calculating the Cu3N phonon dispersions. It is of ABO3 perovskite structure with the A site empty. It is generally believed that under pressure, one of the M point phonon mode corresponding to the rotation of the BO6 octahedra will soften. I got the same result without smearing. But when I include smearing, the results are different. The phonon freqencies at the same k points become much smaller(several tens of wave numbers), and softening happens not only at M point but also along Delta axis. This is intuitively not correct. Which one should I trust? __________________________________ Do you Yahoo!? Take Yahoo! Mail with you! Get it on your mobile phone. http://mobile.yahoo.com/maildemo From sbraccia at sissa.it Tue Dec 14 10:50:16 2004 From: sbraccia at sissa.it (sbraccia carlo) Date: Tue, 14 Dec 2004 10:50:16 +0100 Subject: [Pw_forum] occupation problem when system changes from insulator to metal In-Reply-To: <20041214092218.43584.qmail@web51001.mail.yahoo.com> References: <20041214092218.43584.qmail@web51001.mail.yahoo.com> Message-ID: <41BEB758.9090607@sissa.it> Dear W. YU, if the system you are considering is an insulator (did you heck it ?) and if the smearing is small enough the two results should be equal (if not, send me all the input and output files). If the system is a metal you cannot use fixed occupations. You must use either tetrahedra or the smearing. In both cases you have to monitor the convergence of your results as a function of the number of k-points (and of the smearing parameter "degauss") to be sure that they are accurate enough. carlo W. YU wrote: > Dear sbraccia carlo, > > Thank you very much for your reply and detailed > explanations. I am now calculating the Cu3N phonon > dispersions. It is of ABO3 perovskite structure with > the A site empty. It is generally believed that under > pressure, one of the M point phonon mode corresponding > to the rotation of the BO6 octahedra will soften. I > got the same result without smearing. But when I > include smearing, the results are different. The > phonon freqencies at the same k points become much > smaller(several tens of wave numbers), and softening > happens not only at M point but also along Delta axis. > This is intuitively not correct. Which one should I > trust? > > > > > __________________________________ > Do you Yahoo!? > Take Yahoo! Mail with you! Get it on your mobile phone. > http://mobile.yahoo.com/maildemo > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From giannozz at nest.sns.it Tue Dec 14 11:06:56 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 14 Dec 2004 11:06:56 +0100 Subject: [Pw_forum] Sementation fault error with ph.x In-Reply-To: References: Message-ID: <200412141106.56471.giannozz@nest.sns.it> On Tuesday 14 December 2004 03:48, Hong, SamPyo wrote: > I am trying to calculate the G-point frequencies of N/Cu(100) > system. However, I am experiencing the segmentation fault > error in the very beginning of running of ph.x. unless it is a compiler bug (unlikely on IBM), it might be an out-of-memory error. If you are using ultrasoft PP's with version 2.1 or previous, try the most recent version (2.1.1): it uses much less memory Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From aaron at nemo.physics.ncsu.edu Tue Dec 14 11:54:11 2004 From: aaron at nemo.physics.ncsu.edu (aaron at nemo.physics.ncsu.edu) Date: Tue, 14 Dec 2004 05:54:11 -0500 (EST) Subject: [Pw_forum] occupation problem when system changes from insulator to metal In-Reply-To: <20041214022249.82871.qmail@web51005.mail.yahoo.com> Message-ID: You will know when to implement the smearing, as the pressure increases, at some point the system may have difficulty reaching self consistency. What follows are some references on the subject: * The free energy for different smearing schemes: S. de Gironcoli, Phys. Rev. B 51, 6773 (1995). * Gaussian-Hermite smearing M. Methfessel and A.T. Paxton, Phys. Rev. B 40, 3616 (1989) * An extensive presentation of different treatments, and the "cold smearing" technique N. Marzari, PhD dissertation, U. of Cambridge (1996). Available at http://www.physics.rutgers.edu/~marzari N. Marzari et al, Phys. Rev. Lett. 82, 3296 (1999). On Mon, 13 Dec 2004, W. YU wrote: > Dear all pw users, > > In pwscf, if one wants to do a calculation for metal, > one has to add the following lines: > > occupations = 'smearing', > degauss = 0.02, > smearing = 'methfessel-paxton' > > or something similar. This is not neccessary for > semiconductor or insulator. Now my quesiton is: What > should I do when I am dealing with a system which is > expected to undergo a transformation from insulator to > metal under high pressure, but I don't know when it > will happens. Of course, I will start without the > above lines, but ... then, when should I add them, or > don't add them at all even if I am sure the state > under investigation is metallic now. > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From marzari at MIT.EDU Tue Dec 14 14:11:43 2004 From: marzari at MIT.EDU (Nicola Marzari) Date: Tue, 14 Dec 2004 08:11:43 -0500 Subject: [Pw_forum] occupation problem when system changes from insulator to metal In-Reply-To: References: Message-ID: <41BEE68F.1060609@mit.edu> > * An extensive presentation of different treatments, and the "cold > smearing" technique > N. Marzari, PhD dissertation, U. of Cambridge (1996). > Available at http://www.physics.rutgers.edu/~marzari > N. Marzari et al, Phys. Rev. Lett. 82, 3296 (1999). Thanks Aaron. My Rutgers account is gone, so it is now at http://nnn.mit.edu/phd . All the best, nicola --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 617.2586534 marzari at mit.edu http://nnn.mit.edu From nakhmans at physics.rutgers.edu Tue Dec 14 15:41:34 2004 From: nakhmans at physics.rutgers.edu (Serge Nakhmanson) Date: Tue, 14 Dec 2004 09:41:34 -0500 Subject: [Pw_forum] Berry phase routine status? Message-ID: <41BEFB9E.5070306@physics.rutgers.edu> -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear PWscf team, Does Berry phase calculation routine in espresso 2.1 work in parallel mode? When I do an MPI run with a scf + ( nscf + BP ) calculations I get the scf and nscf parts only, after which the code just stops with no obvious error messages. In the serial mode I do get the BP part as well. I talked to Oswaldo Diegues and he says that his routine used in version 1.2 was strictly serial and that he does not know what had happened to it ever since. Do you have any suggestions on what I can do if I need to compute BP in a large system where a single node can go belly up? Is it possible to do the scf run in parallel and then nscf + BP in serial, that is, of course, if nscf run is not the most demanding part of the calculation (as it is in our NC State U grid-based code)? THX, Serge - -- ****************************************************************************** ~ Serge M. Nakhmanson phone: +1 (732) 445-4603 ~ Postdoctoral RA fax: +1 (732) 445-4400 ~ Department of Physics & Astronomy ~ Rutgers, The State University of New Jersey ~ 136 Frelinghuysen Road nakhmans at physics.rutgers.edu ~ Piscataway, NJ 08854-8019 http://www.physics.rutgers.edu/~nakhmans/ ~ My GnuPG public key is here: ~ http://www.physics.rutgers.edu/~nakhmans/PGP/nakhmans_pubkey_current.asc ****************************************************************************** -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Using GnuPG with Thunderbird - http://enigmail.mozdev.org iD8DBQFBvvudS2Ygfv2TcL8RAsecAJ4ocNAnLf6YeXsEiKfELXARlbl3MACeKJWd /qfNhmcoHrxIE/el5QEctbM= =KiaM -----END PGP SIGNATURE----- From giannozz at nest.sns.it Tue Dec 14 17:04:49 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 14 Dec 2004 17:04:49 +0100 Subject: [Pw_forum] Berry phase routine status? In-Reply-To: <41BEFB9E.5070306@physics.rutgers.edu> References: <41BEFB9E.5070306@physics.rutgers.edu> Message-ID: <200412141704.49041.giannozz@nest.sns.it> On Tuesday 14 December 2004 15:41, Serge Nakhmanson wrote: > Does Berry phase calculation routine in espresso 2.1 work in parallel mode? not with k-point parallelization and only for "gdir" along axis 3 (typically z) > When I do an MPI run with a scf + ( nscf + BP ) calculations I get the scf > and nscf parts only, after which the code just stops with no obvious error > messages. that's strange: it should stop with an obvious error message > Is it possible to do the scf run in parallel and then nscf + BP in serial yes it is Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From sefa at fen.bilkent.edu.tr Tue Dec 14 19:04:32 2004 From: sefa at fen.bilkent.edu.tr (Sefa Dag) Date: Tue, 14 Dec 2004 20:04:32 +0200 Subject: [Pw_forum] segmentation foult error Message-ID: <41BF2B30.5030204@fen.bilkent.edu.tr> Hi PWSCF users, When I want to execute pwnc.x, program can not run and it gives "Segmentation Fault" error. How can I solve this problem? Sefa From nakhmans at physics.rutgers.edu Tue Dec 14 20:43:46 2004 From: nakhmans at physics.rutgers.edu (Serge Nakhmanson) Date: Tue, 14 Dec 2004 14:43:46 -0500 Subject: [Pw_forum] Berry phase routine status? In-Reply-To: <200412141704.49041.giannozz@nest.sns.it> References: <41BEFB9E.5070306@physics.rutgers.edu> <200412141704.49041.giannozz@nest.sns.it> Message-ID: <41BF4272.3030203@physics.rutgers.edu> -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear Paolo, Thank you for your reply. Paolo Giannozzi wrote: | On Tuesday 14 December 2004 15:41, Serge Nakhmanson wrote: | | |>Does Berry phase calculation routine in espresso 2.1 work in parallel mode? | | | not with k-point parallelization and only for "gdir" along axis 3 | (typically z) Then I should be safe (PLZ see my input files below + I do not use -npool in my runs), shouldn't I? Unfortunately, the code still seems to be unhappy about something and I wonder what that is. | | |>When I do an MPI run with a scf + ( nscf + BP ) calculations I get the scf |>and nscf parts only, after which the code just stops with no obvious error |>messages. | | | that's strange: it should stop with an obvious error message | Which could be lost somewhere as you've mentioned before. By the absence of obvious error messages I meant that there is no CRASH in my working dir, which would make things really obvious. However, there is no timing info in my output file either, which means that probably something is wrong. I'll try to find out what it says (if it does say anything), if our cluster supervisor allows me to make an interactive run. | |>Is it possible to do the scf run in parallel and then nscf + BP in serial | | | yes it is | As I understand, all that I need to do is to flip a switch somewhere that will instruct the program to glue all the *.wfcN files on different PEs into a single file at the end of the scf run, is that correct? Thanks, Serge ************************* scf run input: &CONTROL ~ calculation = 'scf' , ~ restart_mode = 'from_scratch' , ~ outdir = './', ~ pseudo_dir = '/home/nakhmans/Codes/PWSCF/PSP/Ultrasoft/USPP_UPF/' , ~ prefix = 'B1C1.relax_fix' , ~ verbosity = 'high', ~ tstress = .true., ~ / ~ &SYSTEM ~ ibrav = 6, ~ celldm(1) = 7.29064, ~ celldm(3) = 2.0298, ~ nat = 10, ~ ntyp = 4, ~ ecutwfc = 30, ~ ecutrho = 270, ~ / ~ &ELECTRONS ~ conv_thr = 1.e-10 , ~ startingpot = 'atomic' , ~ startingwfc = 'atomic' , ~ mixing_mode = 'plain' , ~ mixing_beta = 0.3 , ~ diagonalization = 'cg' , ~ / ATOMIC_SPECIES ~ Ba 137.32700 056-Ba-ca-sp-vgrp.uspp.UPF ~ Ca 40.07800 020-Ca-ca-sp-vgrp.uspp.UPF ~ Ti 47.86700 022-Ti-ca-sp-vgrp.uspp.UPF ~ O 16.00000 008-O-ca--vgrp.uspp.UPF ATOMIC_POSITIONS alat Ba 0.000000000 0.000000000 -0.022243498 Ti 0.500000000 0.500000000 0.495983048 O 0.000000000 0.500000000 0.534182422 O 0.500000000 0.000000000 0.534182422 O 0.500000000 0.500000000 0.005490424 Ca 0.000000000 0.000000000 0.981002161 Ti 0.500000000 0.500000000 1.476964933 O 0.000000000 0.500000000 1.496066212 O 0.500000000 0.000000000 1.496066212 O 0.500000000 0.500000000 1.007305664 K_POINTS automatic ~ 6 6 3 1 1 1 ************************ BP run input: &CONTROL ~ calculation = 'nscf' , ~ outdir = './', ~ pseudo_dir = '/home/nakhmans/Codes/PWSCF/PSP/Ultrasoft/USPP_UPF/' , ~ prefix = 'B1C1.relax_fix' , ~ verbosity = 'high', ~ lberry = .true. , ~ gdir = 3 , ~ nppstr = 6 , ~ / ~ &SYSTEM ~ ibrav = 6, ~ celldm(1) = 7.29064, ~ celldm(3) = 2.0298, ~ nat = 10, ~ ntyp = 4, ~ ecutwfc = 30, ~ ecutrho = 270, ~ occupations = 'fixed', ~ / ~ &ELECTRONS ~ conv_thr = 1.e-10 , ~ mixing_mode = 'plain' , ~ mixing_beta = 0.3 , ~ diagonalization = 'cg' , ~ / ATOMIC_SPECIES ~ Ba 137.32700 056-Ba-ca-sp-vgrp.uspp.UPF ~ Ca 40.07800 020-Ca-ca-sp-vgrp.uspp.UPF ~ Ti 47.86700 022-Ti-ca-sp-vgrp.uspp.UPF ~ O 16.00000 008-O-ca--vgrp.uspp.UPF ATOMIC_POSITIONS alat ~ Ba 0.000000000 0.000000000 -0.022243498 ~ Ti 0.500000000 0.500000000 0.495983048 ~ O 0.000000000 0.500000000 0.534182422 ~ O 0.500000000 0.000000000 0.534182422 ~ O 0.500000000 0.500000000 0.005490424 ~ Ca 0.000000000 0.000000000 0.981002161 ~ Ti 0.500000000 0.500000000 1.476964933 ~ O 0.000000000 0.500000000 1.496066212 ~ O 0.500000000 0.000000000 1.496066212 ~ O 0.500000000 0.500000000 1.007305664 K_POINTS automatic ~ 6 6 6 1 1 1 - -- ****************************************************************************** ~ Serge M. Nakhmanson phone: +1 (732) 445-4603 ~ Postdoctoral RA fax: +1 (732) 445-4400 ~ Department of Physics & Astronomy ~ Rutgers, The State University of New Jersey ~ 136 Frelinghuysen Road nakhmans at physics.rutgers.edu ~ Piscataway, NJ 08854-8019 http://www.physics.rutgers.edu/~nakhmans/ ~ My GnuPG public key is here: ~ http://www.physics.rutgers.edu/~nakhmans/PGP/nakhmans_pubkey_current.asc ****************************************************************************** -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Using GnuPG with Thunderbird - http://enigmail.mozdev.org iD8DBQFBv0JyS2Ygfv2TcL8RAn6QAJoCfrKMFCzfMNgRdf3Z6JkVgTPgNQCgiBOE 4MuPQQ8G0wdSayl9pEcsX1s= =4Nga -----END PGP SIGNATURE----- From yuwen_66 at yahoo.com Wed Dec 15 07:43:16 2004 From: yuwen_66 at yahoo.com (W. YU) Date: Tue, 14 Dec 2004 22:43:16 -0800 (PST) Subject: [Pw_forum] occupation problem when system changes from insulator to metal Message-ID: <20041215064316.6207.qmail@web51006.mail.yahoo.com> Thanks to sbraccia carlo, pw_forum at pwscf.org for answering my questions and Nicola Marzari (I have downloaded your thesis). It seems the smearing I used is too large, I changed it to 0.01, now the results are similar to those without smearing. I will further check the convergence. By the way, how can I put my replies to the same thread of my former question? Best regards, W. Yu __________________________________ Do you Yahoo!? Dress up your holiday email, Hollywood style. Learn more. http://celebrity.mail.yahoo.com From sefa at fen.bilkent.edu.tr Tue Dec 14 15:54:41 2004 From: sefa at fen.bilkent.edu.tr (sefa at fen.bilkent.edu.tr) Date: Tue, 14 Dec 2004 15:54:41 EET Subject: [Pw_forum] error Message-ID: Dear Sir/Madam, I am a new user of PWSCF program. First of all, I am checking program to learn. I prepared inoput datas from PWGUI interface. After that when I run the program, it gives this error message: Program PWSCF v.2.1 starts ... Today is 14Dec2004 at 14:33: 7 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx =10 npk =40000 lmax = 3 nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 239 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... I could not find what kind of problem is this? This is input problem but how can I learn meaning of error numbers? Thank You From giannozz at nest.sns.it Wed Dec 15 09:38:42 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 15 Dec 2004 09:38:42 +0100 Subject: [Pw_forum] error In-Reply-To: References: Message-ID: <200412150938.42155.giannozz@nest.sns.it> On Tuesday 14 December 2004 21:54, sefa at fen.bilkent.edu.tr wrote: > from read_namelists : error # 239 > reading namelist control there is an error in namelist "control". See http://www.pwscf.org/guide/2.1.1/html-node/node44.html and the documentation for input (Doc/INPUT_PW) Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Wed Dec 15 09:40:35 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 15 Dec 2004 09:40:35 +0100 Subject: [Pw_forum] segmentation foult error In-Reply-To: <41BF2B30.5030204@fen.bilkent.edu.tr> References: <41BF2B30.5030204@fen.bilkent.edu.tr> Message-ID: <200412150940.35785.giannozz@nest.sns.it> On Tuesday 14 December 2004 19:04, Sefa Dag wrote: > When I want to execute pwnc.x, program can not run and it gives > "Segmentation Fault" error. How can I solve this poblem? the following applies to the non-colinear version as well: http://www.pwscf.org/guide/2.1.1/html-node/node49.html Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From eyvaz_isaev at yahoo.com Wed Dec 15 09:41:32 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 15 Dec 2004 00:41:32 -0800 (PST) Subject: [Pw_forum] error In-Reply-To: Message-ID: <20041215084133.92983.qmail@web60307.mail.yahoo.com> Hi, It means that some of keywords in the &control section is wrong. Please compare with /pwdocs/INPUT_PW or some of input files from examples directory. Bests, Eyvaz. --- sefa at fen.bilkent.edu.tr wrote: > > Dear Sir/Madam, > > I am a new user of PWSCF program. First of all, I am > checking program to learn. I prepared inoput datas > from PWGUI interface. After that when I run the > program, it gives this error message: > > Program PWSCF v.2.1 starts ... > Today is 14Dec2004 at 14:33: 7 > > Ultrasoft (Vanderbilt) Pseudopotentials > > Current dimensions of program pwscf are: > ntypx =10 npk =40000 lmax = 3 > nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from read_namelists : error # 239 > reading namelist control > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > I could not find what kind of problem is this? > This is input problem but how can I learn meaning > of error numbers? > > Thank You > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From giannozz at nest.sns.it Wed Dec 15 12:07:16 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 15 Dec 2004 12:07:16 +0100 Subject: [Pw_forum] error in making cp In-Reply-To: <000a01c4df4f$abe26d50$0e6510ac@aeoi.org.ir> References: <302742821.14143@nankai.edu.cn> <000a01c4df4f$abe26d50$0e6510ac@aeoi.org.ir> Message-ID: <200412151207.17104.giannozz@nest.sns.it> On Saturday 11 December 2004 08:04, Mahmoud Payami wrote: > Compilation of "cp" from version 2.1.1 fails with message: > --------------------------------------------- > PARAMETER(MPI_DOUBLE_PRECISION=1275070505) > Error 85 at (297:/usr/local/include/mpif.h): This entity has already been > given attribute PARAMETER > -------------------------------------------- > The value of this parameter in /usr/local/include/mpif.h is different > from the message and is: 1275070495. it is a problem of your MPI installation: the code does not set MPI_DOUBLE_PRECISION, it uses the value found in file mpif.h Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From yuwen_66 at yahoo.com Wed Dec 15 12:10:53 2004 From: yuwen_66 at yahoo.com (W. YU) Date: Wed, 15 Dec 2004 03:10:53 -0800 (PST) Subject: [Pw_forum] phonon freqencies at single k point Message-ID: <20041215111053.49982.qmail@web51001.mail.yahoo.com> Dear pwscf users, I calculated phonon freqencies at three different k points 001, 100 and 010 which should be the X point for a simple cubic structure. The results are different, but if I calculate the dispersion curves from Gamma to X, the three kinds of X point settings give the same result. I hope to know why they are different when I do single k point calculation seprately. W. Yu __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From giannozz at nest.sns.it Wed Dec 15 12:17:11 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 15 Dec 2004 12:17:11 +0100 Subject: [Pw_forum] error in making cp In-Reply-To: <000a01c4df4f$abe26d50$0e6510ac@aeoi.org.ir> References: <302742821.14143@nankai.edu.cn> <000a01c4df4f$abe26d50$0e6510ac@aeoi.org.ir> Message-ID: <200412151217.11965.giannozz@nest.sns.it> ...and, by the way: http://www.democritos.it/pipermail/pw_forum/2004-April/001047.html -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From vnascime at utk.edu Wed Dec 15 16:22:35 2004 From: vnascime at utk.edu (Von Braun Nascimento) Date: Wed, 15 Dec 2004 10:22:35 -0500 Subject: [Pw_forum] Antimony Ultra-Soft pseudopotential ! Message-ID: <1103124155.28556.2.camel@debye.phys.utk.edu> Dear PWSCF users, Does anyone know where I can find an ultra-soft pseudopotential for Antimony (Sb) ? Best regards, Von Braun -- ============================================================ Von Braun Nascimento Post-Doc Research Associate Department of Physics and Astronomy University of Tennessee, Knoxville TN - USA ============================================================ -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041215/1d9df1cb/attachment.htm From bth20 at cam.ac.uk Wed Dec 15 17:24:43 2004 From: bth20 at cam.ac.uk (B.T. Hope) Date: 15 Dec 2004 16:24:43 +0000 Subject: [Pw_forum] using pp.x - (particularly for band structures) Message-ID: Hi there, I am having difficulty getting pp.x to do anything! Here is my input file: &inputpp prefix = 'test_pp' outdir = '/scratch/bth/Simulations/Test/TEST/' filplot = 'test_pp.plot' plot_num = 0 / and pp.x outputs: Program POST-PROC v.2.1.1 starts ... Today is 15Dec2004 at 16:18:51 Before hanging forever. Any ideas what's going wrong? Regards Ben -- ==================================== Ben Hope C.U.H.&H. Club Captain St. John's College CAMBRIDGE CB2 1TP Tel: - Home: (01223) 578417 - Office: (01223) 760312 - Mobile: 07742 517432 www.cam.ac.uk/societies/cuhh ==================================== From tyan at nankai.edu.cn Thu Dec 16 03:55:57 2004 From: tyan at nankai.edu.cn (Tianying Yan) Date: Thu, 16 Dec 2004 10:55:57 +0800 Subject: [Pw_forum] problem with MPI References: <302742821.14143@nankai.edu.cn> <302937200.19383@nankai.edu.cn> Message-ID: <303165798.05772@nankai.edu.cn> Dear Paolo, Yes. Problem solved by specifying 'pw.x -in input >output' instead of 'pw.x < input > output'. Thanks very much! Best, Tianying ----- Original Message ----- From: "Paolo Giannozzi" To: Sent: Monday, December 13, 2004 7:27 PM Subject: Re: [Pw_forum] problem with MPI On Saturday 11 December 2004 06:26, Tianying Yan wrote: > When running on 4 processors (2 nodes), the error message in the > output looks: [...] > from read_namelists : error # 1 > stopping ... > reading namelist control From emenendez at macul.ciencias.uchile.cl Wed Dec 15 16:26:43 2004 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Wed, 15 Dec 2004 12:26:43 -0300 (CLST) Subject: [Pw_forum] problem with PWgui Message-ID: Hello, I have an error when I try to launch pw.x from the PWgui. It is as follows wrong # args: should be "regsub ?switches? exp string subSpec varName" wrong # args: should be "regsub ?switches? exp string subSpec varName" while executing "regsub {\.(inp|in)$} $inpFile {}" (procedure "_init" line 38) invoked from within "_init $guiObj" (procedure "::pwscf::run::run" line 7) invoked from within "::pwscf::run::run ::gUI0" invoked from within ".gui0.shellchildsite.menubar.menubar.run.menu invoke active" ("uplevel" body line 1) invoked from within "uplevel #0 [list $w invoke active]" (procedure "tkMenuInvoke" line 47) invoked from within "tkMenuInvoke .gui0.shellchildsite.menubar.menubar.run.menu 1 " (command bound to event) I have Debian Linux Linux version 2.6.8-1-686 (joshk at trollwife) (gcc version 3.3.5 (Debian 1:3.3.5-2)) #1 Thu Nov 25 04:34:30 UTC 2004 Thanks, Eduardo Eduardo A. Menendez Proupin Department of Physics Faculty of Science University of Chile Las Palmeras 3425 ?u?oa, Santiago Chile Phone: 56+2+678 74 11 http://fisica.ciencias.uchile.cl/~emenendez/ From Tone.Kokalj at ijs.si Thu Dec 16 09:14:34 2004 From: Tone.Kokalj at ijs.si (Tone Kokalj) Date: Thu, 16 Dec 2004 09:14:34 +0100 Subject: [Pw_forum] problem with PWgui In-Reply-To: References: Message-ID: <20041216081433.GA14314@crysden.ijs.si> On Wed, Dec 15, 2004 at 12:26:43PM -0300, Eduardo Ariel Menendez P wrote: > > Hello, > I have an error when I try to launch pw.x from the PWgui. It is as follows > > wrong # args: should be "regsub ?switches? exp string subSpec varName" > wrong # args: should be "regsub ?switches? exp string subSpec varName" > while executing > "regsub {\.(inp|in)$} $inpFile {}" If you are using the source version of the GUI, then cd $PWGUI/src, and try to replace in file run.itcl the following line (should be line 244): set head [regsub {\.(inp|in)$} $inpFile {}] with line: regsub {\.(inp|in)$} $inpFile {} head Tell me if it works. Regards, Tone -- +------------------------------------------------------------------------+ | Anton Kokalj Email: Tone.Kokalj at ijs.si | | Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 | | Jozef Stefan Institute Fax: x 386 1 477 3811 | | Jamova 39, SI-1000 Ljubljana | | SLOVENIA | +------------------------------------------------------------------------+ !!! *** please, do not send me attachments in any Microsoft format *** !!! From giannozz at nest.sns.it Thu Dec 16 10:40:05 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 16 Dec 2004 10:40:05 +0100 Subject: [Pw_forum] phonon modes identification In-Reply-To: <20041213035019.96916.qmail@web51008.mail.yahoo.com> References: <20041213035019.96916.qmail@web51008.mail.yahoo.com> Message-ID: <200412161040.05508.giannozz@nest.sns.it> On Monday 13 December 2004 04:50, W. YU wrote: > the eigenvectors given in the Dyn files are complex > numbers. they are complex for a generic q. At q=0 only the real part should be present, but the diagonalization routine might add an overall phase, so beware. Program "dynmat" reads the dynamical matrix at q=0, adds the long-range terms, writes down the atomic displacements in a format that is suitable for visualization with "molden". It is a very simple code that can be easily adapted to write other output formats > Plus, the eigenvectors are given in cartesian > coordinates, I hope to know how is this coordinate > system chosen? you mean: "how are crystal axis oriented with respect to cartesian axis" ? it is explained at the end of file INPUT_PW Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Thu Dec 16 19:34:57 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 16 Dec 2004 19:34:57 +0100 Subject: [Pw_forum] Berry phase routine status? In-Reply-To: <41BF4272.3030203@physics.rutgers.edu> References: <41BEFB9E.5070306@physics.rutgers.edu> <200412141704.49041.giannozz@nest.sns.it> <41BF4272.3030203@physics.rutgers.edu> Message-ID: <200412161934.57034.giannozz@nest.sns.it> On Tuesday 14 December 2004 20:43, Serge Nakhmanson wrote: > [...] there is no CRASH in my working dir, which would make things really > obvious. However, there is no timing info in my output file either so it is crashing in the Berry Phase calculation. In lines 767 and 769 of PW/input.f90, change "lberry_" into "lberry". If the code passes the test, try to run example 10 in parallel and see if it works (here it does); otherwise, put stops into routine PW/bp_c_phase.f90 and try to figure out where it is stopping and why > As I understand, all that I need to do is to flip a switch somewhere > that will instruct the program to glue all the *.wfcN files on different > PEs into a single file at the end of the scf run, is that correct? it is not needed: the nscf calculation simply restart from the potential and this is already collected into one file Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Fri Dec 17 10:03:30 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 17 Dec 2004 10:03:30 +0100 Subject: [Pw_forum] using pp.x - (particularly for band structures) In-Reply-To: References: Message-ID: <200412171003.30621.giannozz@nest.sns.it> On Wednesday 15 December 2004 17:24, B.T. Hope wrote: > I am having difficulty getting pp.x to do anything! > > Here is my input file: > [..] > and pp.x outputs: > [...] > Before hanging forever. are you sure that the code is "hanging" and not just waiting for input? Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Fri Dec 17 13:49:01 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 17 Dec 2004 13:49:01 +0100 Subject: [Pw_forum] Antimony Ultra-Soft pseudopotential ! In-Reply-To: <1103124155.28556.2.camel@debye.phys.utk.edu> References: <1103124155.28556.2.camel@debye.phys.utk.edu> Message-ID: <200412171349.01581.giannozz@nest.sns.it> On Wednesday 15 December 2004 16:22, Von Braun Nascimento wrote: > Does anyone know where I can find an ultra-soft pseudopotential > for Antimony (Sb) ? there is one (PW91) on pwscf.org -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Fri Dec 17 17:41:00 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 17 Dec 2004 17:41:00 +0100 Subject: [Pw_forum] Variable-cell problems Message-ID: <200412171741.00891.giannozz@nest.sns.it> People reporting various problems with variable-cell calculations in parallel execution are kindly requested to replace PW/move_ions.f90 with the attached version and to report what happens Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy -------------- next part -------------- A non-text attachment was scrubbed... Name: move_ions.f90 Type: text/x-fortran Size: 15120 bytes Desc: not available Url : /pipermail/attachments/20041217/f2d94c36/attachment.bin From proffess at yandex.ru Fri Dec 17 18:25:43 2004 From: proffess at yandex.ru (Sergey Lisenkov) Date: Fri, 17 Dec 2004 20:25:43 +0300 (MSK) Subject: [Pw_forum] Variable-cell Message-ID: <41C31697.000018.20559@ariel.yandex.ru> Dear Paolo, I used your new version of move_ions.f90 file and checked on my example. The code is again "frozen" after second step. Sergey From leoant21 at hotmail.com Sat Dec 18 03:55:23 2004 From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=) Date: Sat, 18 Dec 2004 02:55:23 +0000 Subject: [Pw_forum] Question on scf - nscf and kpoints Message-ID: Hello everyone here: I am trying to use pwSCF to do some calculation, however I have some question: 1. Is a scf calculation indispensable before calculation on phonon and band structure? What's the difference between scf and nscf(maybe from the package realization itsself)? 2. How to determine kpoints for a system step by step? And is there any criterion? pls refer me to some paper or book. 3. As to charge density plot, what we can learn from it exactly? Though my questions seem to be laughable, but I really want to make it clear as enough as possible. Thanks in advance. Regards _________________________________________________________________ ??????????????? MSN Hotmail? http://www.hotmail.com From xywu at imr.ac.cn Sat Dec 18 10:10:49 2004 From: xywu at imr.ac.cn (xywu) Date: Sat, 18 Dec 2004 17:10:49 +0800 Subject: [Pw_forum] about the atomic positions In-Reply-To: <20041214063649.4166.66537.Mailman@democritos.sissa.it> References: <20041214063649.4166.66537.Mailman@democritos.sissa.it> Message-ID: <41C3F419.7000703@imr.ac.cn> Dear pwscf users, What's the difference between of the Atomic position used in PWSCF: alat, bohr, crystal and angstrom. Please give me some advice. the error occurs: wrong index in ATOMIC_POSITIONS. Thank you in advance! -- ------------------------------------------------------------ Best regards X.Y.Wu Institute of Metal Research (IMR) the Chinese Academy of Science (CAS) E_mail:xywu at imr.ac.cn From baroni at sissa.it Sat Dec 18 10:26:38 2004 From: baroni at sissa.it (Stefano Baroni) Date: Sat, 18 Dec 2004 10:26:38 +0100 Subject: [Pw_forum] about the atomic positions In-Reply-To: <41C3F419.7000703@imr.ac.cn> References: <20041214063649.4166.66537.Mailman@democritos.sissa.it> <41C3F419.7000703@imr.ac.cn> Message-ID: From the "Doc/INPUT_PW" file which comes with the PWscf/espresso distribution: > ----------------------------------------------------------------------- > -------- > ATOMIC_POSITIONS { alat | bohr | crystal | angstrom } > alat : atomic positions are in units of alat (default) > bohr : atomic positions are in a.u. > crystal : atomic positions are in crystal coordinates (see below) > angstrom: atomic positions are in A Hope this clarifies the issue SB On Dec 18, 2004, at 10:10 AM, xywu wrote: > Dear pwscf users, > > What's the difference between of the Atomic position used in PWSCF: > alat, bohr, crystal and angstrom. Please give me some advice. > > the error occurs: > wrong index in ATOMIC_POSITIONS. > > Thank you in advance! > > -- > ------------------------------------------------------------ > Best regards > > X.Y.Wu > Institute of Metal Research (IMR) > the Chinese Academy of Science (CAS) > > E_mail:xywu at imr.ac.cn > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 1439 bytes Desc: not available Url : /pipermail/attachments/20041218/b5766033/attachment.bin From Tone.Kokalj at ijs.si Sat Dec 18 18:19:20 2004 From: Tone.Kokalj at ijs.si (Tone Kokalj) Date: Sat, 18 Dec 2004 18:19:20 +0100 Subject: [Pw_forum] about the atomic positions In-Reply-To: <41C3F419.7000703@imr.ac.cn> References: <20041214063649.4166.66537.Mailman@democritos.sissa.it> <41C3F419.7000703@imr.ac.cn> Message-ID: <20041218171920.GA17642@crysden.ijs.si> On Sat, Dec 18, 2004 at 05:10:49PM +0800, xywu wrote: > Dear pwscf users, > > What's the difference between of the Atomic position used in PWSCF: > alat, bohr, crystal and angstrom. Please give me some advice. > > the error occurs: > wrong index in ATOMIC_POSITIONS. In addition to the message of Stefano: The error "wrong index in ATOMIC_POSITIONS" means that the label for the atom somewhere in ATOMIC_POSITIONS is not the one among labels defined in ATOMIC_SPECIES (see file Modules/read_cards.f90). Pay attention: the labels are case sensitive: Pt != PT. Best regards, Tone -- +------------------------------------------------------------------------+ | Anton Kokalj Email: Tone.Kokalj at ijs.si | | Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 | | Jozef Stefan Institute Fax: x 386 1 477 3811 | | Jamova 39, SI-1000 Ljubljana | | SLOVENIA | +------------------------------------------------------------------------+ !!! *** please, do not send me attachments in any Microsoft format *** !!! From mpayami at aeoi.org.ir Sun Dec 19 07:12:31 2004 From: mpayami at aeoi.org.ir (Mahmoud Payami) Date: Sun, 19 Dec 2004 09:42:31 +0330 Subject: [Pw_forum] error in making cp References: <302742821.14143@nankai.edu.cn> <000a01c4df4f$abe26d50$0e6510ac@aeoi.org.ir> Message-ID: <001501c4e591$b91d4ba0$0e6510ac@aeoi.org.ir> Dear Paolo, Kindly, I have posted the following message last week but until now I have not found the way to fix it; so, I resend it and need your help. With best regards, Mahmoud Dear All, Compilation of "cp" from version 2.1.1 fails with message: --------------------------------------------- PARAMETER(MPI_DOUBLE_PRECISION=1275070505) Error 85 at (297:/usr/local/include/mpif.h): This entity has already been given attribute PARAMETER -------------------------------------------- The value of this parameter in /usr/local/include/mpif.h is different from the message and is: 1275070495. It seems some routine tries to change the value of this parameter which is not allowed. I would be grateful if somebody comments this issue and help fixing the problem. PS: I am using the combination ifc7.1+mkl6.1 With best regards, Mahmoud Payami -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041219/39a532d7/attachment.htm From xywu at imr.ac.cn Mon Dec 20 06:10:48 2004 From: xywu at imr.ac.cn (xywu) Date: Mon, 20 Dec 2004 13:10:48 +0800 Subject: [Pw_forum] : about plotrho.x In-Reply-To: <20041219063641.28265.18171.Mailman@democritos.sissa.it> References: <20041219063641.28265.18171.Mailman@democritos.sissa.it> Message-ID: <41C65ED8.2040307@imr.ac.cn> > > > >Dear pwscf users, > > in example05, the program plotrho was used as follows. > # plotrho cat > si.plotrho.in << EOF si.rho.dat si.rho.ps n 0 0.09 6 EOF $ECHO " running plotrho.x to generate rho.ps...\c" $PLOTRHO_COMMAND < si.plotrho.in > si.plotrho.out $ECHO " done" >Please give me some advice about the format and the means of si.plotrho.in. ,for example , the meaning of " n > >0 0.09 6 ". > >Thank you in advance! > xywu xywu at imr.ac.cn > > > From giannozz at nest.sns.it Mon Dec 20 10:12:35 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 20 Dec 2004 10:12:35 +0100 Subject: [Pw_forum] : about plotrho.x In-Reply-To: <41C65ED8.2040307@imr.ac.cn> References: <20041219063641.28265.18171.Mailman@democritos.sissa.it> <41C65ED8.2040307@imr.ac.cn> Message-ID: <200412201012.35464.giannozz@nest.sns.it> On Monday 20 December 2004 06:10, xywu wrote: > >Please give me some advice about the format and the means of > > si.plotrho.in. use the code interactively: it will print what it requires Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From bth20 at cam.ac.uk Mon Dec 20 13:05:22 2004 From: bth20 at cam.ac.uk (B.T. Hope) Date: 20 Dec 2004 12:05:22 +0000 Subject: [Pw_forum] spin-polarized band structure calculation In-Reply-To: References: Message-ID: Yo yo yo I am attempting a band-structure calculation for a Cobalt chain. I want it to be spin-polarized. ie I want separate band structures for the minority and majority spins. I attempt this by putting nspin = 2 etc etc. First I do the scf calculation then the nscf one as usual. The output gives me twice amount of data as you would expect but rather than two sets of identical k-points with different sets of corresponding energies, the extra set of k-points just continues from the first set. That is the bands just continue further and I don't get two sets of bands. Can anyone help / explain? Regards Ben From giannozz at nest.sns.it Mon Dec 20 15:38:17 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 20 Dec 2004 15:38:17 +0100 Subject: [Pw_forum] error in making cp In-Reply-To: <001501c4e591$b91d4ba0$0e6510ac@aeoi.org.ir> References: <302742821.14143@nankai.edu.cn> <000a01c4df4f$abe26d50$0e6510ac@aeoi.org.ir> <001501c4e591$b91d4ba0$0e6510ac@aeoi.org.ir> Message-ID: <200412201538.17684.giannozz@nest.sns.it> On Sunday 19 December 2004 07:12, Mahmoud Payami wrote: > Kindly, I have posted the following message last week but until > now I have not found the way to fix it > PARAMETER(MPI_DOUBLE_PRECISION=1275070505) > Error 85 at (297:/usr/local/include/mpif.h): This entity has already been > given attribute PARAMETER try to remove the last three lines in include/f_defs.h -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Mon Dec 20 16:34:40 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 20 Dec 2004 16:34:40 +0100 Subject: [Pw_forum] spin-polarized band structure calculation In-Reply-To: References: Message-ID: <200412201634.40244.giannozz@nest.sns.it> On Monday 20 December 2004 13:05, B.T. Hope wrote: > I am attempting a band-structure calculation for a Cobalt chain. > I want it to be spin-polarized. [...] > The output gives me twice amount of data as you would expect > but rather than two sets of identical k-points with different sets > of corresponding energies, the extra set of k-points just continues > from the first set. [...] > Can anyone help / explain? notice the two lines in the output: ------ SPIN UP ------------ ------ SPIN DOWN ---------- -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From mpayami at aeoi.org.ir Tue Dec 21 05:29:37 2004 From: mpayami at aeoi.org.ir (Mahmoud Payami) Date: Tue, 21 Dec 2004 07:59:37 +0330 Subject: [Pw_forum] error in making cp References: <302742821.14143@nankai.edu.cn> <000a01c4df4f$abe26d50$0e6510ac@aeoi.org.ir> <001501c4e591$b91d4ba0$0e6510ac@aeoi.org.ir> <200412201538.17684.giannozz@nest.sns.it> Message-ID: <001601c4e715$ae6f8490$0e6510ac@aeoi.org.ir> Dear Paolo, Thank you very much for your help. It compiled successfully. Best regards, Mahmoud > >> Kindly, I have posted the following message last week but until >> now I have not found the way to fix it > >> PARAMETER(MPI_DOUBLE_PRECISION=1275070505) >> Error 85 at (297:/usr/local/include/mpif.h): This entity has already >> been >> given attribute PARAMETER > > try to remove the last three lines in include/f_defs.h > > -- > Paolo Giannozzi e-mail: giannozz at nest.sns.it > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From baroni at sissa.it Tue Dec 21 00:28:36 2004 From: baroni at sissa.it (Stefano Baroni) Date: Tue, 21 Dec 2004 00:28:36 +0100 Subject: [Pw_forum] Xmas Message-ID: I wish you a better luck the next you submit a paper to PRL and, above all, a GREAT COMING NEW YEAR Buon 2005! Stefano -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 125 bytes Desc: not available Url : /pipermail/attachments/20041221/1ecc0fd2/attachment.bin -------------- next part -------------- A non-text attachment was scrubbed... Name: xmas-1.pdf Type: application/applefile Size: 74342 bytes Desc: not available Url : /pipermail/attachments/20041221/1ecc0fd2/attachment-0001.bin -------------- next part -------------- A non-text attachment was scrubbed... Name: xmas-1.pdf Type: application/pdf Size: 28751 bytes Desc: not available Url : /pipermail/attachments/20041221/1ecc0fd2/attachment.pdf -------------- next part -------------- --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 313 bytes Desc: not available Url : /pipermail/attachments/20041221/1ecc0fd2/attachment-0002.bin From xywu at imr.ac.cn Wed Dec 22 01:53:05 2004 From: xywu at imr.ac.cn (xywu) Date: Wed, 22 Dec 2004 08:53:05 +0800 Subject: [Pw_forum] Re: about plotrho.x In-Reply-To: <20041221063643.26307.4718.Mailman@democritos.sissa.it> References: <20041221063643.26307.4718.Mailman@democritos.sissa.it> Message-ID: <41C8C571.8060002@imr.ac.cn> pw_forum-request at pwscf.org wrote: > >Message: 1 >From: Paolo Giannozzi >Organization: Scuola Normale Superiore di Pisa >To: pw_forum at pwscf.org >Subject: Re: [Pw_forum] : about plotrho.x >Date: Mon, 20 Dec 2004 10:12:35 +0100 >Reply-To: pw_forum at pwscf.org > >On Monday 20 December 2004 06:10, xywu wrote: > > > >>>Please give me some advice about the format and the means of >>>si.plotrho.in. >>> >>> > >use the code interactively: it will print what it requires > >Paolo > > > About the program plotrho. I've read some of the code plotrho.f90, the follows are found: " if (rhomin > 0.d0) then WRITE( stdout,'("Logarithmic scale (y/n)? > ",$)') read (5, '(a)') ans logarithmic_scale = ans.ne.'n'.and.ans.ne.'N' else logarithmic_scale = .false. end if 10 continue WRITE( stdout, '("Bounds: ",2f12.6)') rhomin, rhomax WRITE( stdout, '("min, max, # of levels > ",$)') read (5, * ) rhoomin, rhoomax, nlevels " In the file si.plotrho.in: ----------------- si.rho.dat si.rho.ps n -0.1 0.09 6 ------------------ the first and the second are the filenames. "n" is the "ans" needed in the program. -0.1 0.09 6 are rhoomin, rhoomax, nlevels in the program. It's also shown that if rhomin < 0, the "n" is not needed in the input file. But i don't konw the meaning of "n" now, and the rhoomin, rhoomax are the range to plot. -- ------------------------------------------------------------ Best regards X.Y.Wu Institute of Metal Research (IMR) the Chinese Academy of Science (CAS) Shenyang,Liaoning,P.R.China 110016 E_mail:xywu at imr.ac.cn From konstantin_kudin at yahoo.com Thu Dec 23 00:25:41 2004 From: konstantin_kudin at yahoo.com (Konstantin Kudin) Date: Wed, 22 Dec 2004 15:25:41 -0800 (PST) Subject: [Pw_forum] errors when running examples - ACML & ZHEGVX In-Reply-To: <1093449967.21403.3.camel@node1.cluster.srrc.usda.gov> Message-ID: <20041222232541.40127.qmail@web52002.mail.yahoo.com> Somehow the recent versions of ACML seem not to like small 'lwork'. ACML 1.5 works, while 2.0 and 2.5 crash with the "illegal value" message. I have printed out some of the values from PW/cdiaghg.f90 : nb = ILAENV( 1, 'ZHETRD', 'U', n, -1, -1, -1 ) ! IF ( nb < 1 ) nb = MAX( 1, n ) ! write(6,*) 'from ilaenv ',nb IF ( nb == 1 .OR. nb >= n ) THEN ! lwork = 2 * n - 1 write(6,*) 'branch1 ',n,lwork ! ELSE ! lwork = ( nb + 1 ) * n write(6,*) 'branch2 ',n,nb,lwork ! END IF When the crash happened, the following was printed: Starting wfc are atomic from ilaenv 28 branch1 9 17 lwork = 17 ** ACML error: on entry to ZHEGVX parameter number 20 had an illegal value Is it really critical to minimize 'lwork'? Kostya --- Glenn Johnson wrote: > I have just started playing around with PW-SCF. I compiled it with > the > ACML libraries for BLAS and LAPACK, as well as Atlas. I am seeing > several of the example calculations fail with the following error > using > ACML: > > --------- > ** ACML error: on entry to ZHEGVX parameter number 20 had an illegal > value > --------- > > Is anyone else using ACML? __________________________________ Do you Yahoo!? Read only the mail you want - Yahoo! Mail SpamGuard. http://promotions.yahoo.com/new_mail From tblee at insilicotech.co.kr Wed Dec 22 10:03:01 2004 From: tblee at insilicotech.co.kr (Tae-Bum Lee) Date: Wed, 22 Dec 2004 18:03:01 +0900 Subject: [Pw_forum] FW: error in configure Message-ID: <000401c4e805$0a39d7e0$a064a8c0@arcadia> Dear colleague, When I try to compile ESPRESSO 2.1 in my IBM-PC linux cluster, my machine made error message during the configuration. configure:1628: $? = 127 configure: failed program was: | program main | | end configure:1667: error: Fortran 77 compiler cannot create executables See `config.log' for more details How I can fix the configuring problem in my machine ? For your information, I attach the config.log ..... Best Regards, Tae-Bum ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Tae-Bum Lee, Principle Scientist insilicotech Co. Ltd. A-1101, Kolontripolis, 210, Geumgok-Dong, Seongnam, Gyeonggi-Do, 463-805, Korea Tel. +82-31-728-0443 Fax. +82-31-728-0444 tblee at insilicotech.co.kr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -------------- next part -------------- A non-text attachment was scrubbed... Name: config.log Type: application/octet-stream Size: 4248 bytes Desc: not available Url : /pipermail/attachments/20041222/e2a9d63b/attachment.obj From g.ballabio at cineca.it Thu Dec 23 09:57:40 2004 From: g.ballabio at cineca.it (Gerardo Ballabio) Date: Thu, 23 Dec 2004 09:57:40 +0100 (MET) Subject: [Pw_forum] FW: error in configure In-Reply-To: <000401c4e805$0a39d7e0$a064a8c0@arcadia> References: <000401c4e805$0a39d7e0$a064a8c0@arcadia> Message-ID: <1103792259.26922.6.camel@localhost.localdomain> On Wed, 2004-12-22 at 18:03 +0900, Tae-Bum Lee wrote: > Dear colleague, > > When I try to compile ESPRESSO 2.1 in my IBM-PC linux cluster, my > machine made error message during the configuration. > > configure:1628: $? = 127 > configure: failed program was: > | program main > | > | end > configure:1667: error: Fortran 77 compiler cannot create executables See > `config.log' for more details > > How I can fix the configuring problem in my machine ? > > For your information, I attach the config.log ..... Hi, it seems that you haven't a functional Fortran compiler on your machine, or that your PATH environment variable isn't set correctly so that configure can't find it. Please note that a Fortran 90 compiler is required -- g77 isn't enough. On the Linux-x86 platform, the officially supported compiler is Intel's ifort (available at Intel's web site, free for non commercial use). The open source G95 compiler (www.g95.org) is also known to compile ESPRESSO. Gerardo Ballabio From giannozz at nest.sns.it Thu Dec 23 10:14:58 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 23 Dec 2004 10:14:58 +0100 Subject: [Pw_forum] errors when running examples - ACML & ZHEGVX In-Reply-To: <20041222232541.40127.qmail@web52002.mail.yahoo.com> References: <20041222232541.40127.qmail@web52002.mail.yahoo.com> Message-ID: <200412231014.58876.giannozz@nest.sns.it> On Thursday 23 December 2004 00:25, Konstantin Kudin wrote: > Somehow the recent versions of ACML seem not to like small > 'lwork'. [...] Is it really critical to minimize 'lwork'? not really. It is set to the result of routine ilaenv (found in the standard lapack distribution) because this is the right thing to do, according to the lapack manual. Have the geniuses who wrote ACML documented the behavior of their routines, in addition to screwing compatibility with lapack? Thank you for the info Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From degironc at sissa.it Thu Dec 23 13:28:09 2004 From: degironc at sissa.it (Stefano de Gironcoli) Date: Thu, 23 Dec 2004 13:28:09 +0100 Subject: [Pw_forum] Fermi energy References: Message-ID: <41CAB9D9.3010904@sissa.it> The Fermi energy is only computed for a _scf calculation _in a_ metal _in order to fill the correct number of electronic states. It is not well defined (at 0 K) for an insulator, it can be anywhere in the gap. In a band structure calculation it is not calculated since the k-point used are usually not a representative sampling of the full BZ. Stefano de Gironcoli Ben Hope wrote: >Simple one this: > >I have run both scf and nscf calculations (in order to obtain a band >structure). The Fermi energy does not seem to be included in the output >(unless I am being very blind again). How does one obtain this figure? > >Regards > >Ben > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > From giannozz at nest.sns.it Thu Dec 23 19:22:01 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 23 Dec 2004 19:22:01 +0100 Subject: [Pw_forum] Re: about plotrho.x In-Reply-To: <41C8C571.8060002@imr.ac.cn> References: <20041221063643.26307.4718.Mailman@democritos.sissa.it> <41C8C571.8060002@imr.ac.cn> Message-ID: <200412231922.01884.giannozz@nest.sns.it> On Wednesday 22 December 2004 01:53, xywu wrote: > It's also shown that if rhomin < 0, the "n" is not needed in the input > file. But i don't know the meaning of "n" now, and the rhoomin, rhoomax > are the range to plot. exaclty: rhomin, rhomax are the range of the plot. If you choose rhomin < 0 (you can if you are plotting differences of charge densities) the code doesn't ask you if you want a logarithmic scale because you cannot use a logarithmic scale in this case Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From likedew at phys.ksu.edu Fri Dec 24 01:34:30 2004 From: likedew at phys.ksu.edu (Hong, SamPyo) Date: Thu, 23 Dec 2004 18:34:30 -0600 Subject: [Pw_forum] ph.x Message-ID: > Hi, dear PWSCF users, > > I have a problem with ZHPEV library. > What could cause this error? I'm using the phonon code from the latest version of PWSCF. > > Thanks so much. > > Sampyo > > Proc/ planes cols G planes cols G columns G > Pool (dense grid) (smooth grid) (wavefct grid) > 1 14 34 4702 14 34 4702 10 770 > 2 14 34 4692 14 34 4692 10 768 > 3 14 34 4690 14 34 4690 10 768 > 4 14 34 4686 14 34 4686 11 781 > 5 14 34 4700 14 34 4700 10 762 > 6 14 34 4686 14 34 4686 10 766 > 7 14 34 4686 14 34 4686 10 764 > 8 14 34 4686 14 34 4686 10 768 > 9 14 34 4686 14 34 4686 10 764 > 10 14 34 4686 14 34 4686 10 766 > 11 14 33 4685 14 33 4685 10 766 > 12 14 34 4700 14 34 4700 10 766 > 13 13 33 4685 13 33 4685 10 782 > 14 13 35 4701 13 35 4701 10 766 > 15 13 35 4701 13 35 4701 10 768 > 16 13 35 4701 13 35 4701 10 766 > 0 220 545 75073 220 545 75073 161 12291 > > > nbndx = 82 nbnd = 82 natomwfc = 92 npwx = 624 > nelec = 164.00 nkb = 198 ngl = 1217 > ** ON ENTRY TO ZHPEV PARAMETER NUMBER 1 HAD AN ILLEGAL VALUE > > -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 3829 bytes Desc: not available Url : /pipermail/attachments/20041223/de1b3cef/attachment.bin From xywu at imr.ac.cn Fri Dec 24 02:22:48 2004 From: xywu at imr.ac.cn (xywu) Date: Fri, 24 Dec 2004 09:22:48 +0800 Subject: [Pw_forum] about alat in atomic-position In-Reply-To: <20041223063651.29386.13865.Mailman@democritos.sissa.it> References: <20041223063651.29386.13865.Mailman@democritos.sissa.it> Message-ID: <41CB6F68.102@imr.ac.cn> Dear All, Which is the difference between the "alat'' (the unit of alat) and "angstrom" in the ATOMIC_POSITIONS card. Thank you in advance! -- ------------------------------------------------------------ Best regards X.Y.Wu E_mail:xywu at imr.ac.cn From katalin.gaal-nagy at physik.uni-regensburg.de Fri Dec 24 11:35:25 2004 From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy) Date: Fri, 24 Dec 2004 11:35:25 +0100 (CET) Subject: [Pw_forum] about alat in atomic-position In-Reply-To: <41CB6F68.102@imr.ac.cn> References: <20041223063651.29386.13865.Mailman@democritos.sissa.it> <41CB6F68.102@imr.ac.cn> Message-ID: > Dear All, > > Which is the difference between the "alat'' (the unit of alat) and > "angstrom" in the ATOMIC_POSITIONS card. > You can give the atomic positions in units of the lattice constant (alat), meaning in relative units. For example: Si has in the fcc lattice the basis atoms at (000) and (0.25,0.25,0.25) in "alat" or at (000) and (1.357,1.357,1.357) in Angstrom (if the lattice constant is 5.43 Angstron. If you are using the unit alat for non-cubic systems, you have to scale the y- and z-coordinate with b/a or c/a respectively (since the unit is alat=a) Best wishes, Katalin From xywu at imr.ac.cn Mon Dec 27 02:04:50 2004 From: xywu at imr.ac.cn (xywu) Date: Mon, 27 Dec 2004 09:04:50 +0800 Subject: [Pw_forum] about celldm Message-ID: <000501c4ebb0$111c1100$338248d2@www> Dear All, I have a question about the celldm(i). For example, in example01 for Si, ibrav=2, celldm(1)=10.20. The lattice constant for Si is about 5.40A. I want to know how to get the celldm(1) for Si. Thank you in advance! xywu xywu at imr.ac.cn From tblee at insilicotech.co.kr Mon Dec 27 07:22:23 2004 From: tblee at insilicotech.co.kr (Tae-Bum Lee) Date: Mon, 27 Dec 2004 15:22:23 +0900 Subject: [Pw_forum] error in compiling of PWSCF 2.1 on RedHat 9.0 Message-ID: <000201c4ebdc$6e17ea10$a064a8c0@arcadia> Dear, I am so happy to find PWSCF for solid state QM level calculation using pesudopotential...... I would like to test the PWscf for my solid system calculation on Redhat linux 9.0 system. When I try to configure the PWSCF source code on my system, I have got the error message from shell as you see in my attachment. I cannot hardly find the way of fixing for my problem in README or installation guide. Must I edit the configure file for my 32-bit linux system in manually for each system ? From the README, the compiling of PWSCF is just executed by "./configure" and "make install" after untar of PWSCF source code. Because of my poor understanding of autoconf and make application, I have some trouble to configure and compile the PWSCF manually on my system. Is it necessary to use specific fortran 90 compilier or not ? If then, which version of fortran 90 compilier is needed ? If you let me know the best way of problem fixing or configuration procedure, I appreciate greatly, -------------- next part -------------- A non-text attachment was scrubbed... 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Name: config.log Type: application/octet-stream Size: 4121 bytes Desc: not available Url : /pipermail/attachments/20041227/89f4fcd6/attachment-0001.obj From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Dec 27 09:34:13 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 27 Dec 2004 09:34:13 +0100 (CET) Subject: [Pw_forum] about celldm In-Reply-To: <000501c4ebb0$111c1100$338248d2@www> Message-ID: On Mon, 27 Dec 2004, xywu wrote: XW> Dear All, dear xywu, celldm(1) is obviously the lattice constant in bohr (10.20 * 0.529 ~= 5.40). if you have any doubts, please check out the files INPUT_* in the espresso documentation directory first (if you still have doubts, read the source code ;-)). btw: you don't _have_ to specify celldm(..). if you prefer using the traditional crystallographic constants (a,b,c) in angstrom, you can use them alternatively (this is for example explained in INPUT_PW). best regards, axel kohlmeyer. XW> XW> I have a question about the celldm(i). XW> For example, in example01 for Si, ibrav=2, celldm(1)=10.20. The lattice XW> constant for Si is about 5.40A. XW> I want to know how to get the celldm(1) for Si. XW> Thank you in advance! XW> XW> xywu XW> xywu at imr.ac.cn XW> XW> XW> _______________________________________________ XW> Pw_forum mailing list XW> Pw_forum at pwscf.org XW> http://www.democritos.it/mailman/listinfo/pw_forum XW> XW> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From eyvaz_isaev at yahoo.com Mon Dec 27 12:15:52 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Mon, 27 Dec 2004 03:15:52 -0800 (PST) Subject: [Pw_forum] error in compiling of PWSCF 2.1 on RedHat 9.0 In-Reply-To: <000201c4ebdc$6e17ea10$a064a8c0@arcadia> Message-ID: <20041227111552.44965.qmail@web60301.mail.yahoo.com> Hi, It is so nice that you are trying to install the PWSCF code instead X-mas and New Year preparations. Well, the error means that you have no Fortran90 compiler installed on your computer. You can try free of charge G95 or Intel Fortran compiler. The first you can download from www.g95.org, and the second from the Intel site www.intel.com. For some deatils please have a look to mail archive. Good luck and Happy New Year, Eyvaz. --- Tae-Bum Lee wrote: > Dear, > > I am so happy to find PWSCF for solid state QM level > calculation using > pesudopotential...... > > I would like to test the PWscf for my solid system > calculation on Redhat > linux 9.0 system. > When I try to configure the PWSCF source code on my > system, I have got > the error message > from shell as you see in my attachment. I cannot > hardly find the way of > fixing for my > problem in README or installation guide. Must I edit > the configure file > for my 32-bit linux > system in manually for each system ? From the > README, the compiling of > PWSCF is just executed > by "./configure" and "make install" after untar of > PWSCF source code. > > Because of my poor understanding of autoconf and > make application, I > have some trouble to configure > and compile the PWSCF manually on my system. Is it > necessary to use > specific fortran 90 compilier or not ? > If then, which version of fortran 90 compilier is > needed ? > > > If you let me know the best way of problem fixing or > configuration > procedure, I appreciate greatly, > > > > ATTACHMENT part 2 application/octet-stream name=configure.error > ATTACHMENT part 3 application/octet-stream name=config.log __________________________________ Do you Yahoo!? The all-new My Yahoo! - Get yours free! http://my.yahoo.com From eyvaz_isaev at yahoo.com Mon Dec 27 15:47:44 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Mon, 27 Dec 2004 06:47:44 -0800 (PST) Subject: [Pw_forum] error in compiling of PWSCF 2.1 on RedHat 9.0 In-Reply-To: <000201c4ebdc$6e17ea10$a064a8c0@arcadia> Message-ID: <20041227144744.88173.qmail@web60306.mail.yahoo.com> In addition to my previous mail I would like to quot that Fedora Core 3 distribution seems to have g95 compiler. See gcc4*.rpm files. Bests, Eyvaz. --- Tae-Bum Lee wrote: > Dear, > > I am so happy to find PWSCF for solid state QM level > calculation using > pesudopotential...... > > I would like to test the PWscf for my solid system > calculation on Redhat > linux 9.0 system. > When I try to configure the PWSCF source code on my > system, I have got > the error message > from shell as you see in my attachment. I cannot > hardly find the way of > fixing for my > problem in README or installation guide. Must I edit > the configure file > for my 32-bit linux > system in manually for each system ? From the > README, the compiling of > PWSCF is just executed > by "./configure" and "make install" after untar of > PWSCF source code. > > Because of my poor understanding of autoconf and > make application, I > have some trouble to configure > and compile the PWSCF manually on my system. Is it > necessary to use > specific fortran 90 compilier or not ? > If then, which version of fortran 90 compilier is > needed ? > > > If you let me know the best way of problem fixing or > configuration > procedure, I appreciate greatly, > > > > ATTACHMENT part 2 application/octet-stream name=configure.error > ATTACHMENT part 3 application/octet-stream name=config.log __________________________________ Do you Yahoo!? Dress up your holiday email, Hollywood style. Learn more. http://celebrity.mail.yahoo.com From yuwen_66 at yahoo.com Tue Dec 28 10:28:51 2004 From: yuwen_66 at yahoo.com (W. YU) Date: Tue, 28 Dec 2004 01:28:51 -0800 (PST) Subject: [Pw_forum] scf and nscf and smearing Message-ID: <20041228092851.42124.qmail@web51002.mail.yahoo.com> Dear PW users, For metal system, in scf calculation, it is required to use occupation='smearing'. Do we still required to include it and the same other parameters such as degause in the following nscf calculations as we do in the scf calculation? thanks __________________________________ Do you Yahoo!? Yahoo! Mail - now with 250MB free storage. Learn more. http://info.mail.yahoo.com/mail_250 From eyvaz_isaev at yahoo.com Tue Dec 28 11:24:58 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 28 Dec 2004 02:24:58 -0800 (PST) Subject: [Pw_forum] scf and nscf and smearing In-Reply-To: <20041228092851.42124.qmail@web51002.mail.yahoo.com> Message-ID: <20041228102458.83383.qmail@web60308.mail.yahoo.com> Hi, May be I am wrong, but I suggest, yes. Otherwise, your system is considered as a semiconductor. Though, it is not required for band structure calculations. Bests, Eyvaz. --- "W. YU" wrote: > Dear PW users, > > For metal system, in scf calculation, it is required > to use occupation='smearing'. Do we still required > to > include it and the same other parameters such as > degause in the following nscf calculations as we do > in > the scf calculation? > > thanks > > > > > > __________________________________ > Do you Yahoo!? > Yahoo! Mail - now with 250MB free storage. Learn > more. > http://info.mail.yahoo.com/mail_250 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From degironc at sissa.it Tue Dec 28 12:21:11 2004 From: degironc at sissa.it (Stefano de Gironcoli) Date: Tue, 28 Dec 2004 12:21:11 +0100 Subject: [Pw_forum] scf and nscf and smearing References: <20041228092851.42124.qmail@web51002.mail.yahoo.com> Message-ID: <41D141A7.2060301@sissa.it> If you want to compute total energy (scf calculation) of a metal you need to specify some strategy to deal with the Fermi energy. You have to specify either occupations="tetrahedra" (that requires the use of an automatically generated k-ponit grid) or occupations="smearing" (in this case also smearing and degauss variables must be set; see INPUT_PW for their definitions). When you do a band structure (nscf) calculation the scf potential is read from file and the (previously computed) scf hamiltonian is diagonalized on the k-points specified in the nscf input.. The Fermi energy is not computed, nor it is the charge density or the energy. Thus, you don't need to specify occupations, smearing or degauss but they don't harm. If you leave them in the input file they will (should) be simply ignored. best wishes, Stefano de Gironcoli W. YU wrote: >Dear PW users, > >For metal system, in scf calculation, it is required >to use occupation='smearing'. Do we still required to >include it and the same other parameters such as >degause in the following nscf calculations as we do in >the scf calculation? > >thanks > > > > > >__________________________________ >Do you Yahoo!? >Yahoo! Mail - now with 250MB free storage. Learn more. >http://info.mail.yahoo.com/mail_250 >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > From giannozz at nest.sns.it Tue Dec 28 09:50:41 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 28 Dec 2004 09:50:41 +0100 Subject: [Pw_forum] ph.x In-Reply-To: References: Message-ID: <200412280950.41498.giannozz@nest.sns.it> On Friday 24 December 2004 01:34, Hong, SamPyo wrote: > ** ON ENTRY TO ZHPEV PARAMETER NUMBER 1 HAD AN ILLEGAL VALUE IBM with ESSL ? ESSL contains a version of ZHPEV that is incompatible with ZHPEV provided by LAPACK. If __AIX is defined, the former is used. Load ESSL before LAPACK. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Tue Dec 28 23:24:33 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 28 Dec 2004 23:24:33 +0100 Subject: [Pw_forum] scf and nscf and smearing In-Reply-To: <41D141A7.2060301@sissa.it> References: <20041228092851.42124.qmail@web51002.mail.yahoo.com> <41D141A7.2060301@sissa.it> Message-ID: <200412282324.33614.giannozz@nest.sns.it> On Tuesday 28 December 2004 12:21, Stefano de Gironcoli wrote: > When you do a band structure (nscf) calculation the scf potential is > read from file and the (previously computed) scf hamiltonian is > diagonalized on the k-points specified in the nscf input.. > The Fermi energy is not computed, nor it is the charge density or the > energy. Thus, you don't need to specify occupations, smearing or > degauss but they don't harm. if however the results of a band structure calculation is used to calculate something else, you may have to specify how you want to deal with the Fermi surface. This is the case for phonons (calculation='phonon'), I think, and also for STM maps and DOS calculations Paolo From yuwen_66 at yahoo.com Wed Dec 29 03:30:31 2004 From: yuwen_66 at yahoo.com (W. YU) Date: Tue, 28 Dec 2004 18:30:31 -0800 (PST) Subject: [Pw_forum] scf and nscf and smearing Message-ID: <20041229023031.2458.qmail@web51009.mail.yahoo.com> Happy new year and thanks to Eyvaz, Stefano and Paolo. Yes, I am doing phonon calculation and I found the results would be different with or without the smearing key word in the NSCF calculation. From the explanation of Paolo, it seems I have to include it in the NSCF process as well. W. YU __________________________________ Do you Yahoo!? Yahoo! Mail - 250MB free storage. Do more. Manage less. http://info.mail.yahoo.com/mail_250 From bspujari at gmail.com Wed Dec 29 06:14:54 2004 From: bspujari at gmail.com (Bhalchandra Pujari) Date: Wed, 29 Dec 2004 10:44:54 +0530 Subject: [Pw_forum] error while using plotrho.x Message-ID: <5ada81b504122821141b5e702b@mail.gmail.com> Hi everybody, HAPPY NEW YEAR .. well i wanted to use plotrho.x file....but gives error message as: input file > r0 : 0.0000 0.0000 0.0000 tau1 : 1.0000 1.0000 0.0000 tau2 : 0.0000 0.0000 1.0000 read 1 atomic positions output file > Read 56 * 40 grid Bounds: -0.179800 0.490500 min, max, # of levels > forrtl: severe (59): list-directed I/O syntax error, unit 5, file stdinImage PC Routine Line Source plotrho.x 084D1939 Unknown Unknown Unknown plotrho.x 08495191 Unknown Unknown Unknown plotrho.x 08495788 Unknown Unknown Unknown plotrho.x 084B1748 Unknown Unknown Unknown plotrho.x 084B0FD1 Unknown Unknown Unknown plotrho.x 0804B60C Unknown Unknown Unknown Stack trace terminated abnormally. do anybody know the solution to it? Thanks -- -- ********************************************************** BHALCHANDRA S. PUJARI. Advanced Computing Laboratory, Department of Physics, Pune University, Pune 411007. INDIA (+91 20) 25692678; Extn# 408 http://physics.unipune.ernet.in/~bs_pujari http://www.geocities.com/sahyadri_explorers ********************************************************** From raveiga at yahoo.com Wed Dec 29 14:44:21 2004 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Wed, 29 Dec 2004 05:44:21 -0800 (PST) Subject: [Pw_forum] What is happening? In-Reply-To: <5ada81b504122821141b5e702b@mail.gmail.com> Message-ID: <20041229134422.40865.qmail@web54701.mail.yahoo.com> Hi, friends: when I try to run the following PW input -------------------------------------------------------------------------- &CONTROL title = BF3(HF) , calculation = 'scf' , restart_mode = 'restart' , outdir = . , pseudo_dir = . , prefix = BF3(HF)_ , tstress = .false. , tprnfor = .true. , tefield = .false. , / &SYSTEM ibrav = 0, celldm(1) = 24, nat = 6, ntyp = 3, ecutwfc = 50 , ecutrho = 4 , / &ELECTRONS diagonalization = 'cg' , diago_cg_maxiter = 100, / CELL_PARAMETERS cubic 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 ATOMIC_SPECIES B 10.81100 B.UPF F 18.99840 F.UPF H 1.00794 H.UPF ATOMIC_POSITIONS angstrom B -1.824896638 0.195666675 0.202809892 F -2.729464011 -1.082750705 1.576871537 F -1.392329705 0.509287484 -1.721146223 F -0.629450936 1.269468177 1.602476404 F -6.330946654 1.609929316 -0.892876570 H -6.455784057 2.768638698 -1.739796139 K_POINTS automatic 1 1 1 1 1 1 -------------------------------------------------------------------------- I see an error 64 when PW.X is reading namelist control. What's happening? I'm using PW.X 2.0.4 compiled by Intel Fortran 8 in a Red Hat Linux box and the input was generated using PWGUI. Thanks in advance, Roberto Veiga --------------------------------- Do you Yahoo!? Yahoo! Mail - now with 250MB free storage. Learn more. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041229/72434195/attachment.htm From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Dec 29 15:10:15 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 29 Dec 2004 15:10:15 +0100 (CET) Subject: [Pw_forum] What is happening? In-Reply-To: <20041229134422.40865.qmail@web54701.mail.yahoo.com> Message-ID: On Wed, 29 Dec 2004, Roberto G. A. Veiga wrote: roberto, outdir, pseudo_dir, and prefix are strings so you need to provide strings (e.g. '.' instead of .) in the &control namelist. using a GUI to create input files can be very nice, but you should always check the created files. it is _extremely_ difficult to create a GUI, that _always_ does the 'right thing(tm)'. regards, axel. RV> Hi, friends: RV> RV> when I try to run the following PW input RV> RV> -------------------------------------------------------------------------- RV> RV> RV> &CONTROL RV> RV> title = BF3(HF) , RV> RV> calculation = 'scf' , RV> RV> restart_mode = 'restart' , RV> RV> outdir = . , RV> RV> pseudo_dir = . , RV> RV> prefix = BF3(HF)_ , RV> RV> tstress = .false. , RV> RV> tprnfor = .true. , RV> RV> tefield = .false. , RV> RV> / RV> RV> &SYSTEM RV> RV> ibrav = 0, RV> RV> celldm(1) = 24, RV> RV> nat = 6, RV> RV> ntyp = 3, RV> RV> ecutwfc = 50 , RV> RV> ecutrho = 4 , RV> RV> / RV> RV> &ELECTRONS RV> RV> diagonalization = 'cg' , RV> RV> diago_cg_maxiter = 100, RV> RV> / RV> RV> CELL_PARAMETERS cubic RV> RV> 1.000000000 0.000000000 0.000000000 RV> RV> 0.000000000 1.000000000 0.000000000 RV> RV> 0.000000000 0.000000000 1.000000000 RV> RV> ATOMIC_SPECIES RV> RV> B 10.81100 B.UPF RV> RV> F 18.99840 F.UPF RV> RV> H 1.00794 H.UPF RV> RV> ATOMIC_POSITIONS angstrom RV> RV> B -1.824896638 0.195666675 0.202809892 RV> RV> F -2.729464011 -1.082750705 1.576871537 RV> RV> F -1.392329705 0.509287484 -1.721146223 RV> RV> F -0.629450936 1.269468177 1.602476404 RV> RV> F -6.330946654 1.609929316 -0.892876570 RV> RV> H -6.455784057 2.768638698 -1.739796139 RV> RV> K_POINTS automatic RV> RV> 1 1 1 1 1 1 RV> RV> RV> RV> -------------------------------------------------------------------------- RV> RV> I see an error 64 when PW.X is reading namelist control. What's happening? I'm using PW.X 2.0.4 compiled by Intel Fortran 8 in a Red Hat Linux box and the input was generated using PWGUI. RV> RV> Thanks in advance, RV> RV> Roberto Veiga RV> RV> RV> --------------------------------- RV> Do you Yahoo!? RV> Yahoo! Mail - now with 250MB free storage. Learn more. -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From eyvaz_isaev at yahoo.com Wed Dec 29 15:22:08 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 29 Dec 2004 06:22:08 -0800 (PST) Subject: [Pw_forum] What is happening? In-Reply-To: <20041229134422.40865.qmail@web54701.mail.yahoo.com> Message-ID: <20041229142208.69982.qmail@web60307.mail.yahoo.com> Hi, Please find attached file as your corrected input. Generally, you forgot quots for some keywords in &control section. Besides, ecutrho was unacceptable. It should be at least 4*ecutwfc, but you specified just 4 (Ry) which is, sure, too low. I also would like to advice you to put temporary files in another directory. It is also recommended to keep pseudopotentials in a specified folder (say, /your/PWSCF/directory/pseudo). Bests, and Happy New Year, Eyvaz. --- "Roberto G. A. Veiga" wrote: > Hi, friends: > > when I try to run the following PW input > > -------------------------------------------------------------------------- > > > &CONTROL > > title = BF3(HF) , > > calculation = 'scf' , > > restart_mode = 'restart' , > > outdir = . , > > pseudo_dir = . , > > prefix = BF3(HF)_ , > > tstress = .false. , > > tprnfor = .true. , > > tefield = .false. , > > / > > &SYSTEM > > ibrav = 0, > > celldm(1) = 24, > > nat = 6, > > ntyp = 3, > > ecutwfc = 50 , > > ecutrho = 4 , > > / > > &ELECTRONS > > diagonalization = 'cg' , > > diago_cg_maxiter = 100, > > / > > CELL_PARAMETERS cubic > > 1.000000000 0.000000000 0.000000000 > > 0.000000000 1.000000000 0.000000000 > > 0.000000000 0.000000000 1.000000000 > > ATOMIC_SPECIES > > B 10.81100 B.UPF > > F 18.99840 F.UPF > > H 1.00794 H.UPF > > ATOMIC_POSITIONS angstrom > > B -1.824896638 0.195666675 0.202809892 > > > F -2.729464011 -1.082750705 1.576871537 > > > F -1.392329705 0.509287484 -1.721146223 > > > F -0.629450936 1.269468177 1.602476404 > > > F -6.330946654 1.609929316 -0.892876570 > > > H -6.455784057 2.768638698 -1.739796139 > > > K_POINTS automatic > > 1 1 1 1 1 1 > > > > -------------------------------------------------------------------------- > > I see an error 64 when PW.X is reading namelist > control. What's happening? I'm using PW.X 2.0.4 > compiled by Intel Fortran 8 in a Red Hat Linux box > and the input was generated using PWGUI. > > Thanks in advance, > > Roberto Veiga > > > --------------------------------- > Do you Yahoo!? > Yahoo! Mail - now with 250MB free storage. Learn more. __________________________________ Do you Yahoo!? Meet the all-new My Yahoo! - Try it today! http://my.yahoo.com -------------- next part -------------- A non-text attachment was scrubbed... Name: BF3 Type: application/octet-stream Size: 1332 bytes Desc: BF3 Url : /pipermail/attachments/20041229/902dc7b1/attachment.obj From raveiga at yahoo.com Wed Dec 29 16:55:15 2004 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Wed, 29 Dec 2004 07:55:15 -0800 (PST) Subject: [Pw_forum] What is happening? In-Reply-To: <20041229142208.69982.qmail@web60307.mail.yahoo.com> Message-ID: <20041229155515.90411.qmail@web54706.mail.yahoo.com> Thanks, Eyvaz, but... now I'm seeing the following error message: from readpp : error # 2 inconsistent DFT read []s, Roberto Eyvaz Isaev wrote: Hi, Please find attached file as your corrected input. Generally, you forgot quots for some keywords in &control section. Besides, ecutrho was unacceptable. It should be at least 4*ecutwfc, but you specified just 4 (Ry) which is, sure, too low. I also would like to advice you to put temporary files in another directory. It is also recommended to keep pseudopotentials in a specified folder (say, /your/PWSCF/directory/pseudo). Bests, and Happy New Year, Eyvaz. --- "Roberto G. A. Veiga" wrote: > Hi, friends: > > when I try to run the following PW input > > -------------------------------------------------------------------------- > > > &CONTROL > > title = BF3(HF) , > > calculation = 'scf' , > > restart_mode = 'restart' , > > outdir = . , > > pseudo_dir = . , > > prefix = BF3(HF)_ , > > tstress = .false. , > > tprnfor = .true. , > > tefield = .false. , > > / > > &SYSTEM > > ibrav = 0, > > celldm(1) = 24, > > nat = 6, > > ntyp = 3, > > ecutwfc = 50 , > > ecutrho = 4 , > > / > > &ELECTRONS > > diagonalization = 'cg' , > > diago_cg_maxiter = 100, > > / > > CELL_PARAMETERS cubic > > 1.000000000 0.000000000 0.000000000 > > 0.000000000 1.000000000 0.000000000 > > 0.000000000 0.000000000 1.000000000 > > ATOMIC_SPECIES > > B 10.81100 B.UPF > > F 18.99840 F.UPF > > H 1.00794 H.UPF > > ATOMIC_POSITIONS angstrom > > B -1.824896638 0.195666675 0.202809892 > > > F -2.729464011 -1.082750705 1.576871537 > > > F -1.392329705 0.509287484 -1.721146223 > > > F -0.629450936 1.269468177 1.602476404 > > > F -6.330946654 1.609929316 -0.892876570 > > > H -6.455784057 2.768638698 -1.739796139 > > > K_POINTS automatic > > 1 1 1 1 1 1 > > > > -------------------------------------------------------------------------- > > I see an error 64 when PW.X is reading namelist > control. What's happening? I'm using PW.X 2.0.4 > compiled by Intel Fortran 8 in a Red Hat Linux box > and the input was generated using PWGUI. > > Thanks in advance, > > Roberto Veiga > > > --------------------------------- > Do you Yahoo!? > Yahoo! Mail - now with 250MB free storage. Learn more. __________________________________ Do you Yahoo!? Meet the all-new My Yahoo! - Try it today! http://my.yahoo.com > ATTACHMENT part 2 application/octet-stream name=BF3 --------------------------------- Do you Yahoo!? Yahoo! Mail - now with 250MB free storage. Learn more. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041229/0b376847/attachment.htm From eyvaz_isaev at yahoo.com Wed Dec 29 17:01:25 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 29 Dec 2004 08:01:25 -0800 (PST) Subject: [Pw_forum] What is happening? In-Reply-To: <20041229155515.90411.qmail@web54706.mail.yahoo.com> Message-ID: <20041229160125.5704.qmail@web60303.mail.yahoo.com> Hello Roberto, It means that pseudopotentials(PsP) you are using were generated using different exchange-correlation functionals. So, you have to choose PsP with the same functionals. Bests, Eyvaz. --- "Roberto G. A. Veiga" wrote: > Thanks, Eyvaz, but... now I'm seeing the following > error message: > > from readpp : error # 2 > inconsistent DFT read > > []s, > > Roberto > > Eyvaz Isaev wrote: > Hi, > > Please find attached file as your corrected input. > Generally, you forgot quots for some keywords in > &control section. > Besides, ecutrho was unacceptable. It should be at > least 4*ecutwfc, but you specified just 4 (Ry) which > is, sure, too low. > > I also would like to advice you to put temporary > files > in another directory. It is also recommended to keep > pseudopotentials in a specified folder (say, > /your/PWSCF/directory/pseudo). > > > Bests, and Happy New Year, > Eyvaz. > > --- "Roberto G. A. Veiga" wrote: > > > Hi, friends: > > > > when I try to run the following PW input > > > > > -------------------------------------------------------------------------- > > > > > > &CONTROL > > > > title = BF3(HF) , > > > > calculation = 'scf' , > > > > restart_mode = 'restart' , > > > > outdir = . , > > > > pseudo_dir = . , > > > > prefix = BF3(HF)_ , > > > > tstress = .false. , > > > > tprnfor = .true. , > > > > tefield = .false. , > > > > / > > > > &SYSTEM > > > > ibrav = 0, > > > > celldm(1) = 24, > > > > nat = 6, > > > > ntyp = 3, > > > > ecutwfc = 50 , > > > > ecutrho = 4 , > > > > / > > > > &ELECTRONS > > > > diagonalization = 'cg' , > > > > diago_cg_maxiter = 100, > > > > / > > > > CELL_PARAMETERS cubic > > > > 1.000000000 0.000000000 0.000000000 > > > > 0.000000000 1.000000000 0.000000000 > > > > 0.000000000 0.000000000 1.000000000 > > > > ATOMIC_SPECIES > > > > B 10.81100 B.UPF > > > > F 18.99840 F.UPF > > > > H 1.00794 H.UPF > > > > ATOMIC_POSITIONS angstrom > > > > B -1.824896638 0.195666675 0.202809892 > > > > > > F -2.729464011 -1.082750705 1.576871537 > > > > > > F -1.392329705 0.509287484 -1.721146223 > > > > > > F -0.629450936 1.269468177 1.602476404 > > > > > > F -6.330946654 1.609929316 -0.892876570 > > > > > > H -6.455784057 2.768638698 -1.739796139 > > > > > > K_POINTS automatic > > > > 1 1 1 1 1 1 > > > > > > > > > -------------------------------------------------------------------------- > > > > I see an error 64 when PW.X is reading namelist > > control. What's happening? I'm using PW.X 2.0.4 > > compiled by Intel Fortran 8 in a Red Hat Linux box > > and the input was generated using PWGUI. > > > > Thanks in advance, > > > > Roberto Veiga > > > > > > --------------------------------- > > Do you Yahoo!? > > Yahoo! Mail - now with 250MB free storage. Learn > more. > > > > __________________________________ > Do you Yahoo!? > Meet the all-new My Yahoo! - Try it today! > http://my.yahoo.com > > > > > ATTACHMENT part 2 application/octet-stream > name=BF3 > > > --------------------------------- > Do you Yahoo!? > Yahoo! Mail - now with 250MB free storage. Learn more. __________________________________ Do you Yahoo!? Meet the all-new My Yahoo! - Try it today! http://my.yahoo.com From raveiga at yahoo.com Wed Dec 29 17:29:33 2004 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Wed, 29 Dec 2004 08:29:33 -0800 (PST) Subject: [Pw_forum] What is happening? In-Reply-To: <20041229160125.5704.qmail@web60303.mail.yahoo.com> Message-ID: <20041229162933.28806.qmail@web54708.mail.yahoo.com> Ok, Eyvaz. Thank you!!! []s, Roberto Eyvaz Isaev wrote: Hello Roberto, It means that pseudopotentials(PsP) you are using were generated using different exchange-correlation functionals. So, you have to choose PsP with the same functionals. Bests, Eyvaz. --- "Roberto G. A. Veiga" wrote: > Thanks, Eyvaz, but... now I'm seeing the following > error message: > > from readpp : error # 2 > inconsistent DFT read > > []s, > > Roberto > > Eyvaz Isaev wrote: > Hi, > > Please find attached file as your corrected input. > Generally, you forgot quots for some keywords in > &control section. > Besides, ecutrho was unacceptable. It should be at > least 4*ecutwfc, but you specified just 4 (Ry) which > is, sure, too low. > > I also would like to advice you to put temporary > files > in another directory. It is also recommended to keep > pseudopotentials in a specified folder (say, > /your/PWSCF/directory/pseudo). > > > Bests, and Happy New Year, > Eyvaz. > > --- "Roberto G. A. Veiga" wrote: > > > Hi, friends: > > > > when I try to run the following PW input > > > > > -------------------------------------------------------------------------- > > > > > > &CONTROL > > > > title = BF3(HF) , > > > > calculation = 'scf' , > > > > restart_mode = 'restart' , > > > > outdir = . , > > > > pseudo_dir = . , > > > > prefix = BF3(HF)_ , > > > > tstress = .false. , > > > > tprnfor = .true. , > > > > tefield = .false. , > > > > / > > > > &SYSTEM > > > > ibrav = 0, > > > > celldm(1) = 24, > > > > nat = 6, > > > > ntyp = 3, > > > > ecutwfc = 50 , > > > > ecutrho = 4 , > > > > / > > > > &ELECTRONS > > > > diagonalization = 'cg' , > > > > diago_cg_maxiter = 100, > > > > / > > > > CELL_PARAMETERS cubic > > > > 1.000000000 0.000000000 0.000000000 > > > > 0.000000000 1.000000000 0.000000000 > > > > 0.000000000 0.000000000 1.000000000 > > > > ATOMIC_SPECIES > > > > B 10.81100 B.UPF > > > > F 18.99840 F.UPF > > > > H 1.00794 H.UPF > > > > ATOMIC_POSITIONS angstrom > > > > B -1.824896638 0.195666675 0.202809892 > > > > > > F -2.729464011 -1.082750705 1.576871537 > > > > > > F -1.392329705 0.509287484 -1.721146223 > > > > > > F -0.629450936 1.269468177 1.602476404 > > > > > > F -6.330946654 1.609929316 -0.892876570 > > > > > > H -6.455784057 2.768638698 -1.739796139 > > > > > > K_POINTS automatic > > > > 1 1 1 1 1 1 > > > > > > > > > -------------------------------------------------------------------------- > > > > I see an error 64 when PW.X is reading namelist > > control. What's happening? I'm using PW.X 2.0.4 > > compiled by Intel Fortran 8 in a Red Hat Linux box > > and the input was generated using PWGUI. > > > > Thanks in advance, > > > > Roberto Veiga > > > > > > --------------------------------- > > Do you Yahoo!? > > Yahoo! Mail - now with 250MB free storage. Learn > more. > > > > __________________________________ > Do you Yahoo!? > Meet the all-new My Yahoo! - Try it today! > http://my.yahoo.com > > > > > ATTACHMENT part 2 application/octet-stream > name=BF3 > > > --------------------------------- > Do you Yahoo!? > Yahoo! Mail - now with 250MB free storage. Learn more. __________________________________ Do you Yahoo!? Meet the all-new My Yahoo! - Try it today! http://my.yahoo.com _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? The all-new My Yahoo! ? Get yours free! -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041229/16375a98/attachment.htm From raveiga at yahoo.com Wed Dec 29 17:36:00 2004 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Wed, 29 Dec 2004 08:36:00 -0800 (PST) Subject: Fwd: Re: [Pw_forum] What is happening? Message-ID: <20041229163600.32182.qmail@web54708.mail.yahoo.com> Oh, my god: from davcio : error # 10 i/o error in davcio Sorry, people, I'm a beginner <:-( []s, Roberto "Roberto G. A. Veiga" wrote: From: "Roberto G. A. Veiga" Subject: Re: [Pw_forum] What is happening? To: pw_forum at pwscf.org Date: Wed, 29 Dec 2004 08:29:33 -0800 (PST) Ok, Eyvaz. Thank you!!! []s, Roberto Eyvaz Isaev wrote: Hello Roberto, It means that pseudopotentials(PsP) you are using were generated using different exchange-correlation functionals. So, you have to choose PsP with the same functionals. Bests, Eyvaz. --- "Roberto G. A. Veiga" wrote: > Thanks, Eyvaz, but... now I'm seeing the following > error message: > > from readpp : error # 2 > inconsistent DFT read > > []s, > > Roberto > > Eyvaz Isaev wrote: > Hi, > > Please find attached file as your corrected input. > Generally, you forgot quots for some keywords in > &control section. > Besides, ecutrho was unacceptable. It should be at > least 4*ecutwfc, but you specified just 4 (Ry) which > is, sure, too low. > > I also would like to advice you to put temporary > files > in another directory. It is also recommended to keep > pseudopotentials in a specified folder (say, > /your/PWSCF/directory/pseudo). > > > Bests, and Happy New Year, > Eyvaz. > > --- "Roberto G. A. Veiga" wrote: > > > Hi, friends: > > > > when I try to run the following PW input > > > > > -------------------------------------------------------------------------- > > > > > > &CONTROL > > > > title = BF3(HF) , > > > > calculation = 'scf' , > > > > restart_mode = 'restart' , > > > > outdir = . , > > > > pseudo_dir = . , > > > > prefix = BF3(HF)_ , > > > > tstress = .false. , > > > > tprnfor = .true. , > > &g t; > tefield = .false. , > > > > / > > > > &SYSTEM > > > > ibrav = 0, > > > > celldm(1) = 24, > > > > nat = 6, > > > > ntyp = 3, > > > > ecutwfc = 50 , > > > > ecutrho = 4 , > > > > / > > > > &ELECTRONS > > > > diagonalization = 'cg' , > > > > diago_cg_maxiter = 100, > > > > / > > > > CELL_PARAMETERS cubic > > > > 1.000000000 0.000000000 0.000000000 > > > > 0.000000000 1.000000000 0.000000000 > > > > 0.000000000 0.000000000 1.000000000 > > > > ATOMIC_SPECIES > > > > B 10.81100 B.UPF > > > > F 18.99840 F.UPF > > > > H 1.00794 H.UPF > > > > ATOMIC_POSITIONS angstrom > > > > B -1.824896638 0.195666675 0.202809892 > > > > > > F -2.729464011 -1.082750705 1.576871537 > > > > > > F -1.392329705 0.509287484 -1.721146223 > > > > > > F -0.629450936 1.269468177 1.602476404 > > > > > > F -6.330946654 1.609929316 -0.892876570 > > > > > > H -6.455784057 2.768638698 -1.739796139 > > > > > > K_POINTS automatic > > > > 1 1 1 1 1 1 > > > > > > > > > -------------------------------------------------------------------------- > > > > I see an error 64 when PW.X is reading namelist > > control. What's happening? I'm using PW.X 2.0.4 > > compiled by Intel Fortran 8 in a Red Hat Linux box > > and the input was generated using PWGUI. > > > > Thanks in advance, > > > > Roberto Veiga > > > > > > --------------------------------- > > Do you Yahoo!? > > Yahoo! Mail - now with 250MB free storage. Learn > more. > > > > __________________________________ > Do you Yahoo!? > Meet the all-new My Yahoo! - Try it today! > http://my.yahoo.com > > > > > ATTACHMENT part 2 application/octet-stream > name=BF3 > > > --------------------------------- > Do you Yahoo!? > Yahoo! Mail - now with 250MB free storage. Learn more. __________________________________ Do you Yahoo!? Meet the all-new My Yahoo! - Try it today! http://my.yahoo.com _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? The all-new My Yahoo! ? Get yours free! --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? The all-new My Yahoo! ? What will yours do? -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041229/eae418bf/attachment.htm From raveiga at yahoo.com Wed Dec 29 17:42:35 2004 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Wed, 29 Dec 2004 08:42:35 -0800 (PST) Subject: Fwd: Re: [Pw_forum] What is happening? Message-ID: <20041229164235.23273.qmail@web54703.mail.yahoo.com> Does PWscf become annoyed about OpenMosix clusters? []s, Roberto "Roberto G. A. Veiga" wrote: From: "Roberto G. A. Veiga" Subject: Fwd: Re: [Pw_forum] What is happening? To: pw_forum at pwscf.org Date: Wed, 29 Dec 2004 08:36:00 -0800 (PST) Oh, my god: from davcio : error # 10 i/o error in davcio Sorry, people, I'm a beginner <:-( []s, Roberto "Roberto G. A. Veiga" wrote: From: "Roberto G. A. Veiga" Subject: Re: [Pw_forum] What is happening? To: pw_forum at pwscf.org Date: Wed, 29 Dec 2004 08:29:33 -0800 (PST) Ok, Eyvaz. Thank you!!! []s, Roberto Eyvaz Isaev wrote: Hello Roberto, It means that pseudopotentials(PsP) you are using were generated using different exchange-correlation functionals. So, you have to choose PsP with the same functionals. Bests, Eyvaz. --- "Roberto G. A. Veiga" wrote: > Thanks, Eyvaz, but... now I'm seeing the following > error message: > > from readpp : error # 2 > inconsistent DFT read > > []s, > > Roberto > > Eyvaz Isaev wrote: > Hi, > > Please find attached file as your corrected input. > Generally, you forgot quots for some keywords in > &control section. > Besides, ecutrho was unacceptable. It should be at > least 4*ecutwfc, but you specified just 4 (Ry) which > is, sure, too low. > > I also would like to advice you to put temporary > files > in another directory. It is also recommended to keep > pseudopotentials in a specified folder (say, > /your/PWSCF/directory/pseudo). > > > Bests, and Happy New Year, > Eyvaz. > > --- "Roberto G. A. Veiga" wrote: > > > Hi, friends: > > > > when I try to run the following PW input > > > > > -------------------------------------------------------------------------- > > > > > > &CONTROL > > > > title = BF3(HF) , > > > > calculation = 'scf' , > > > > restart_mode = 'restart' , > > > > outdir = . , > > > > pseudo_dir = . , > > > > prefix = BF3(HF)_ , > > > > tstress = .false. , > > > > tprnfor = .true. , > > &a mp;g t; > tefield = .false. , > > > > / > > > > &SYSTEM > > > > ibrav = 0, > > > > celldm(1) = 24, > > > > nat = 6, > > > > ntyp = 3, > > > > ecutwfc = 50 , > > > > ecutrho = 4 , > > > > / > > > > &ELECTRONS > > > > diagonalization = 'cg' , > > > > diago_cg_maxiter = 100, > > > > / > > > > CELL_PARAMETERS cubic > > > > 1.000000000 0.000000000 0.000000000 > > > > 0.000000000 1.000000000 0.000000000 > > > > 0.000000000 0.000000000 1.000000000 > > > > ATOMIC_SPECIES > > > > B 10.81100 B.UPF > > > > F 18.99840 F.UPF > > > > H 1.00794 H.UPF > > > > ATOMIC_POSI TIONS angstrom > > > > B -1.824896638 0.195666675 0.202809892 > > > > > > F -2.729464011 -1.082750705 1.576871537 > > > > > > F -1.392329705 0.509287484 -1.721146223 > > > > > > F -0.629450936 1.269468177 1.602476404 > > > > > > F -6.330946654 1.609929316 -0.892876570 > > > > > > H -6.455784057 2.768638698 -1.739796139 > > > > > > K_POINTS automatic > > > > 1 1 1 1 1 1 > > > > > > > > > -------------------------------------------------------------------------- > > > > I see an error 64 when PW.X is reading namelist > > control. What's happening? I'm using PW.X 2.0.4 > > compiled by Intel Fortran 8 in a Red Hat Linux box > > and the input was generated using PWGUI. > > > > Thanks in advance, > > > > Roberto Veiga > > > > > > --------------------------------- > > Do you Yahoo!? > > Yahoo! Mail - now with 250MB free storage. Learn > more. > > > > __________________________________ > Do you Yahoo!? > Meet the all-new My Yahoo! - Try it today! > http://my.yahoo.com > > > > > ATTACHMENT part 2 application/octet-stream > name=BF3 > > > --------------------------------- > Do you Yahoo!? > Yahoo! Mail - now with 250MB free storage. Learn more. __________________________________ Do you Yahoo!? Meet the all-new My Yahoo! - Try it today! http://my.yahoo.com _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? The all-new My Yahoo! ? Get yours free! --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? The all-new My Yahoo! ? What will yours do? --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041229/9e607951/attachment.htm From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Dec 29 18:45:43 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 29 Dec 2004 18:45:43 +0100 (CET) Subject: Fwd: Re: [Pw_forum] What is happening? In-Reply-To: <20041229163600.32182.qmail@web54708.mail.yahoo.com> Message-ID: On Wed, 29 Dec 2004, Roberto G. A. Veiga wrote: RV> Oh, my god: RV> RV> from davcio : error # 10 RV> i/o error in davcio short question: are you trying a gamma-point calculation with norm-conserving pseudopotentials? if yes, try: K_POINTS {automatic} 1 1 1 0 0 0 instead of K_POINTS {gamma} RV> RV> Sorry, people, I'm a beginner <:-( no problem. axel. RV> RV> []s, RV> RV> Roberto RV> RV> "Roberto G. A. Veiga" wrote: RV> From: "Roberto G. A. Veiga" RV> Subject: Re: [Pw_forum] What is happening? RV> To: pw_forum at pwscf.org RV> Date: Wed, 29 Dec 2004 08:29:33 -0800 (PST) RV> RV> Ok, Eyvaz. Thank you!!! RV> RV> []s, RV> RV> Roberto RV> RV> Eyvaz Isaev wrote: RV> Hello Roberto, RV> RV> It means that pseudopotentials(PsP) you are using RV> were generated using different exchange-correlation RV> functionals. So, you have to choose PsP with the same RV> functionals. RV> RV> Bests, RV> Eyvaz. RV> RV> RV> RV> --- "Roberto G. A. Veiga" wrote: RV> RV> > Thanks, Eyvaz, but... now I'm seeing the following RV> > error message: RV> > RV> > from readpp : error # 2 RV> > inconsistent DFT read RV> > RV> > []s, RV> > RV> > Roberto RV> > RV> > Eyvaz Isaev wrote: RV> > Hi, RV> > RV> > Please find attached file as your corrected input. RV> > Generally, you forgot quots for some keywords in RV> > &control section. RV> > Besides, ecutrho was unacceptable. It should be at RV> > least 4*ecutwfc, but you specified just 4 (Ry) which RV> > is, sure, too low. RV> > RV> > I also would like to advice you to put temporary RV> > files RV> > in another directory. It is also recommended to keep RV> > pseudopotentials in a specified folder (say, RV> > /your/PWSCF/directory/pseudo). RV> > RV> > RV> > Bests, and Happy New Year, RV> > Eyvaz. RV> > RV> > --- "Roberto G. A. Veiga" wrote: RV> > RV> > > Hi, friends: RV> > > RV> > > when I try to run the following PW input RV> > > RV> > > RV> > RV> -------------------------------------------------------------------------- RV> > > RV> > > RV> > > &CONTROL RV> > > RV> > > title = BF3(HF) , RV> > > RV> > > calculation = 'scf' , RV> > > RV> > > restart_mode = 'restart' , RV> > > RV> > > outdir = . , RV> > > RV> > > pseudo_dir = . , RV> > > RV> > > prefix = BF3(HF)_ , RV> > > RV> > > tstress = .false. , RV> > > RV> > > tprnfor = .true. , RV> > > RV> &g t; > tefield = .false. , RV> > > RV> > > / RV> > > RV> > > &SYSTEM RV> > > RV> > > ibrav = 0, RV> > > RV> > > celldm(1) = 24, RV> > > RV> > > nat = 6, RV> > > RV> > > ntyp = 3, RV> > > RV> > > ecutwfc = 50 , RV> > > RV> > > ecutrho = 4 , RV> > > RV> > > / RV> > > RV> > > &ELECTRONS RV> > > RV> > > diagonalization = 'cg' , RV> > > RV> > > diago_cg_maxiter = 100, RV> > > RV> > > / RV> > > RV> > > CELL_PARAMETERS cubic RV> > > RV> > > 1.000000000 0.000000000 0.000000000 RV> > > RV> > > 0.000000000 1.000000000 0.000000000 RV> > > RV> > > 0.000000000 0.000000000 1.000000000 RV> > > RV> > > ATOMIC_SPECIES RV> > > RV> > > B 10.81100 B.UPF RV> > > RV> > > F 18.99840 F.UPF RV> > > RV> > > H 1.00794 H.UPF RV> > > RV> > > ATOMIC_POSITIONS angstrom RV> > > RV> > > B -1.824896638 0.195666675 0.202809892 RV> > > RV> > > RV> > > F -2.729464011 -1.082750705 1.576871537 RV> > > RV> > > RV> > > F -1.392329705 0.509287484 -1.721146223 RV> > > RV> > > RV> > > F -0.629450936 1.269468177 1.602476404 RV> > > RV> > > RV> > > F -6.330946654 1.609929316 -0.892876570 RV> > > RV> > > RV> > > H -6.455784057 2.768638698 -1.739796139 RV> > > RV> > > RV> > > K_POINTS automatic RV> > > RV> > > 1 1 1 1 1 1 RV> > > RV> > > RV> > > RV> > > RV> > RV> -------------------------------------------------------------------------- RV> > > RV> > > I see an error 64 when PW.X is reading namelist RV> > > control. What's happening? I'm using PW.X 2.0.4 RV> > > compiled by Intel Fortran 8 in a Red Hat Linux box RV> > > and the input was generated using PWGUI. RV> > > RV> > > Thanks in advance, RV> > > RV> > > Roberto Veiga RV> > > RV> > > RV> > > --------------------------------- RV> > > Do you Yahoo!? RV> > > Yahoo! Mail - now with 250MB free storage. Learn RV> > more. RV> > RV> > RV> > RV> > __________________________________ RV> > Do you Yahoo!? RV> > Meet the all-new My Yahoo! - Try it today! RV> > http://my.yahoo.com RV> > RV> > RV> > RV> > > ATTACHMENT part 2 application/octet-stream RV> > name=BF3 RV> > RV> > RV> > --------------------------------- RV> > Do you Yahoo!? RV> > Yahoo! Mail - now with 250MB free storage. Learn RV> more. RV> RV> RV> RV> RV> __________________________________ RV> Do you Yahoo!? RV> Meet the all-new My Yahoo! - Try it today! RV> http://my.yahoo.com RV> RV> RV> _______________________________________________ RV> Pw_forum mailing list RV> Pw_forum at pwscf.org RV> http://www.democritos.it/mailman/listinfo/pw_forum RV> RV> RV> RV> --------------------------------- RV> RV> Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. RV> RV> RV> RV> RV> --------------------------------- RV> Do you Yahoo!? RV> The all-new My Yahoo! ? Get yours free! RV> RV> RV> --------------------------------- RV> RV> Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. RV> RV> RV> RV> RV> --------------------------------- RV> Do you Yahoo!? RV> The all-new My Yahoo! ? What will yours do? -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Dec 29 18:54:05 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 29 Dec 2004 18:54:05 +0100 (CET) Subject: Fwd: Re: [Pw_forum] What is happening? In-Reply-To: <20041229164235.23273.qmail@web54703.mail.yahoo.com> Message-ID: On Wed, 29 Dec 2004, Roberto G. A. Veiga wrote: RV> Does PWscf become annoyed about OpenMosix clusters? pwscf has been used successfully on openmosix clusters. there are some pitfalls, though. - you have to be careful with shared libraries when compiling the binaries or else the processes won't migrate. - you need to use a networked file system to store the scratch files. this can put a severe load on the network. even NFS over gigabit will only survive small to medium size examples. - parallel jobs are particularly tricky. using LAM/MPI in TCP/IP-only mode is supposed to work in general, but i am not sure if anybody tested it with espresso yet. axel. RV> RV> []s, RV> RV> Roberto RV> RV> "Roberto G. A. Veiga" wrote: RV> From: "Roberto G. A. Veiga" RV> Subject: Fwd: Re: [Pw_forum] What is happening? RV> To: pw_forum at pwscf.org RV> Date: Wed, 29 Dec 2004 08:36:00 -0800 (PST) RV> RV> Oh, my god: RV> RV> from davcio : error # 10 RV> i/o error in davcio RV> RV> Sorry, people, I'm a beginner <:-( RV> RV> []s, RV> RV> Roberto RV> RV> "Roberto G. A. Veiga" wrote: RV> From: "Roberto G. A. Veiga" RV> Subject: Re: [Pw_forum] What is happening? RV> To: pw_forum at pwscf.org RV> Date: Wed, 29 Dec 2004 08:29:33 -0800 (PST) RV> RV> Ok, Eyvaz. Thank you!!! RV> RV> []s, RV> RV> Roberto RV> RV> Eyvaz Isaev wrote: RV> Hello Roberto, RV> RV> It means that pseudopotentials(PsP) you are using RV> were generated using different exchange-correlation RV> functionals. So, you have to choose PsP with the same RV> functionals. RV> RV> Bests, RV> Eyvaz. RV> RV> RV> RV> --- "Roberto G. A. Veiga" wrote: RV> RV> > Thanks, Eyvaz, but... now I'm seeing the following RV> > error message: RV> > RV> > from readpp : error # 2 RV> > inconsistent DFT read RV> > RV> > []s, RV> > RV> > Roberto RV> > RV> > Eyvaz Isaev wrote: RV> > Hi, RV> > RV> > Please find attached file as your corrected input. RV> > Generally, you forgot quots for some keywords in RV> > &control section. RV> > Besides, ecutrho was unacceptable. It should be at RV> > least 4*ecutwfc, but you specified just 4 (Ry) which RV> > is, sure, too low. RV> > RV> > I also would like to advice you to put temporary RV> > files RV> > in another directory. It is also recommended to keep RV> > pseudopotentials in a specified folder (say, RV> > /your/PWSCF/directory/pseudo). RV> > RV> > RV> > Bests, and Happy New Year, RV> > Eyvaz. RV> > RV> > --- "Roberto G. A. Veiga" wrote: RV> > RV> > > Hi, friends: RV> > > RV> > > when I try to run the following PW input RV> > > RV> > > RV> > RV> -------------------------------------------------------------------------- RV> > > RV> > > RV> > > &CONTROL RV> > > RV> > > title = BF3(HF) , RV> > > RV> > > calculation = 'scf' , RV> > > RV> > > restart_mode = 'restart' , RV> > > RV> > > outdir = . , RV> > > RV> > > pseudo_dir = . , RV> > > RV> > > prefix = BF3(HF)_ , RV> > > RV> > > tstress = .false. , RV> > > RV> > > tprnfor = .true. , RV> > > RV> &a mp;g t; > tefield = .false. , RV> > > RV> > > / RV> > > RV> > > &SYSTEM RV> > > RV> > > ibrav = 0, RV> > > RV> > > celldm(1) = 24, RV> > > RV> > > nat = 6, RV> > > RV> > > ntyp = 3, RV> > > RV> > > ecutwfc = 50 , RV> > > RV> > > ecutrho = 4 , RV> > > RV> > > / RV> > > RV> > > &ELECTRONS RV> > > RV> > > diagonalization = 'cg' , RV> > > RV> > > diago_cg_maxiter = 100, RV> > > RV> > > / RV> > > RV> > > CELL_PARAMETERS cubic RV> > > RV> > > 1.000000000 0.000000000 0.000000000 RV> > > RV> > > 0.000000000 1.000000000 0.000000000 RV> > > RV> > > 0.000000000 0.000000000 1.000000000 RV> > > RV> > > ATOMIC_SPECIES RV> > > RV> > > B 10.81100 B.UPF RV> > > RV> > > F 18.99840 F.UPF RV> > > RV> > > H 1.00794 H.UPF RV> > > RV> > > ATOMIC_POSI TIONS angstrom RV> > > RV> > > B -1.824896638 0.195666675 0.202809892 RV> > > RV> > > RV> > > F -2.729464011 -1.082750705 1.576871537 RV> > > RV> > > RV> > > F -1.392329705 0.509287484 -1.721146223 RV> > > RV> > > RV> > > F -0.629450936 1.269468177 1.602476404 RV> > > RV> > > RV> > > F -6.330946654 1.609929316 -0.892876570 RV> > > RV> > > RV> > > H -6.455784057 2.768638698 -1.739796139 RV> > > RV> > > RV> > > K_POINTS automatic RV> > > RV> > > 1 1 1 1 1 1 RV> > > RV> > > RV> > > RV> > > RV> > RV> -------------------------------------------------------------------------- RV> > > RV> > > I see an error 64 when PW.X is reading namelist RV> > > control. What's happening? I'm using PW.X 2.0.4 RV> > > compiled by Intel Fortran 8 in a Red Hat Linux box RV> > > and the input was generated using PWGUI. RV> > > RV> > > Thanks in advance, RV> > > RV> > > Roberto Veiga RV> > > RV> > > RV> > > --------------------------------- RV> > > Do you Yahoo!? RV> > > Yahoo! Mail - now with 250MB free storage. Learn RV> > more. RV> > RV> > RV> > RV> > __________________________________ RV> > Do you Yahoo!? RV> > Meet the all-new My Yahoo! - Try it today! RV> > http://my.yahoo.com RV> > RV> > RV> > RV> > > ATTACHMENT part 2 application/octet-stream RV> > name=BF3 RV> > RV> > RV> > --------------------------------- RV> > Do you Yahoo!? RV> > Yahoo! Mail - now with 250MB free storage. Learn RV> more. RV> RV> RV> RV> RV> __________________________________ RV> Do you Yahoo!? RV> Meet the all-new My Yahoo! - Try it today! RV> http://my.yahoo.com RV> RV> RV> _______________________________________________ RV> Pw_forum mailing list RV> Pw_forum at pwscf.org RV> http://www.democritos.it/mailman/listinfo/pw_forum RV> RV> RV> RV> --------------------------------- RV> RV> Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. RV> RV> RV> RV> RV> --------------------------------- RV> Do you Yahoo!? RV> The all-new My Yahoo! ? Get yours free! RV> RV> RV> --------------------------------- RV> RV> Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. RV> RV> RV> RV> RV> --------------------------------- RV> Do you Yahoo!? RV> The all-new My Yahoo! ? What will yours do? RV> RV> RV> --------------------------------- RV> RV> Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. RV> RV> RV> RV> __________________________________________________ RV> Do You Yahoo!? RV> Tired of spam? Yahoo! Mail has the best spam protection around RV> http://mail.yahoo.com -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From giannozz at nest.sns.it Wed Dec 29 19:23:29 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 29 Dec 2004 19:23:29 +0100 Subject: [Pw_forum] What is happening? In-Reply-To: References: Message-ID: <200412291923.29680.giannozz@nest.sns.it> On Wednesday 29 December 2004 18:45, Axel Kohlmeyer wrote: > On Wed, 29 Dec 2004, Roberto G. A. Veiga wrote: > > RV> Oh, my god: > RV> > RV> from davcio : error # 10 > RV> i/o error in davcio are you by any chance trying to write to a directory that is not writable? > short question: > > are you trying a gamma-point calculation with > norm-conserving pseudopotentials? > > if yes, try: > > K_POINTS {automatic} > 1 1 1 0 0 0 > > instead of > > K_POINTS {gamma} what is wrong with gamma-point calculation with norm-conserving pseudopotentials??? Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Dec 29 19:32:07 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 29 Dec 2004 19:32:07 +0100 (CET) Subject: [Pw_forum] What is happening? In-Reply-To: <200412291923.29680.giannozz@nest.sns.it> Message-ID: On Wed, 29 Dec 2004, Paolo Giannozzi wrote: PG> > short question: PG> > PG> > are you trying a gamma-point calculation with PG> > norm-conserving pseudopotentials? PG> > PG> > if yes, try: PG> > PG> > K_POINTS {automatic} PG> > 1 1 1 0 0 0 PG> > PG> > instead of PG> > PG> > K_POINTS {gamma} PG> PG> what is wrong with gamma-point calculation with PG> norm-conserving pseudopotentials??? check out the archive i sent you the other day. ;-) i saw an error with the same error number from the same subroutine (not so sure about the i/o error, tho). axel. PG> PG> Paolo PG> PG> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From giannozz at nest.sns.it Wed Dec 29 19:41:31 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 29 Dec 2004 19:41:31 +0100 Subject: [Pw_forum] error while using plotrho.x In-Reply-To: <5ada81b504122821141b5e702b@mail.gmail.com> References: <5ada81b504122821141b5e702b@mail.gmail.com> Message-ID: <200412291941.31460.giannozz@nest.sns.it> On Wednesday 29 December 2004 06:14, Bhalchandra Pujari wrote: > forrtl: severe (59): list-directed I/O syntax error, unit 5, file stdin plotrho.x reads from standard input, i.e. from the terminal ("unit 5, file stdin": stdin = standard input) and does not find what it expects ("list-directed I/O syntax error", not exactly the clearest message one can think of). If you are redirecting the standard input to a file, as in "plotrho.x < somefile", it might also mean that file "somefile" did not contain all the needed data. > does anybody know the solution to it? you have to give the correct input Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From raveiga at yahoo.com Thu Dec 30 13:51:59 2004 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Thu, 30 Dec 2004 04:51:59 -0800 (PST) Subject: [Pw_forum] "nelec" variable In-Reply-To: <200412291941.31460.giannozz@nest.sns.it> Message-ID: <20041230125200.90105.qmail@web54705.mail.yahoo.com> I supposed it is the number of valence electrons of the unit cell. Am I right? []s, Roberto --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? Yahoo! Mail - now with 250MB free storage. Learn more. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041230/68906364/attachment.htm From Giovanni.Cantele at na.infn.it Thu Dec 30 14:00:15 2004 From: Giovanni.Cantele at na.infn.it (Giovanni Cantele) Date: Thu, 30 Dec 2004 14:00:15 +0100 Subject: [Pw_forum] "nelec" variable In-Reply-To: <20041230125200.90105.qmail@web54705.mail.yahoo.com> References: <20041230125200.90105.qmail@web54705.mail.yahoo.com> Message-ID: <41D3FBDF.6020101@na.infn.it> Roberto G. A. Veiga wrote: > I supposed it is the number of valence electrons of the unit cell. Am > I right? > > []s, > > Roberto > > > ------------------------------------------------------------------------ > > Blogs: http://robertoveiga.blogspot.com e > http://democracialiberal.blogspot.com. > > ------------------------------------------------------------------------ > Do you Yahoo!? > Yahoo! Mail - now with 250MB free storage. Learn more. > From the INPUT_PW documentation file: nelec REAL number of electron in the unit cell (may be noninteger if you wish) Default: the same as ionic charge (neutral cell) A compensating jellium background is inserted to remove divergencies if the cell is not neutral Changing nelec you can consider charged systems. Hope this helps. Best wishes Giovanni -- Dr. Giovanni Cantele INFM-Coherentia and Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario di Monte S. Angelo - Ed. G Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Fax: +39 081 676346 E-mail: Giovanni.Cantele at na.infn.it Web: http://people.na.infn.it/~cantele From eyvaz_isaev at yahoo.com Thu Dec 30 14:04:19 2004 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 30 Dec 2004 05:04:19 -0800 (PST) Subject: [Pw_forum] "nelec" variable In-Reply-To: <20041230125200.90105.qmail@web54705.mail.yahoo.com> Message-ID: <20041230130419.39391.qmail@web60310.mail.yahoo.com> Yes, you are. But you can choose another number of electrons. In this case your system becames charged, and a compensating jellium charge is applied in order to make a system to be neutral. Please have a look INPUT_PW file. Bests, Eyvaz. --- "Roberto G. A. Veiga" wrote: > I supposed it is the number of valence electrons of > the unit cell. Am I right? > > []s, > > Roberto > > > > --------------------------------- > > Blogs: http://robertoveiga.blogspot.com e > http://democracialiberal.blogspot.com. > > > > > --------------------------------- > Do you Yahoo!? > Yahoo! Mail - now with 250MB free storage. Learn more. __________________________________ Do you Yahoo!? Yahoo! Mail - You care about security. So do we. http://promotions.yahoo.com/new_mail From raveiga at yahoo.com Thu Dec 30 18:58:39 2004 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Thu, 30 Dec 2004 09:58:39 -0800 (PST) Subject: [Pw_forum] Error 254 In-Reply-To: <200412291941.31460.giannozz@nest.sns.it> Message-ID: <20041230175839.4237.qmail@web54705.mail.yahoo.com> Hello, people: it's me... again. Well, now I'm experiencing the following error Initial potential from superposition of free atoms Starting wfc are atomic %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from cdiaghg : error # 254 info =/= 0 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Any idea? Thanks and advance, Roberto --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? Jazz up your holiday email with celebrity designs. Learn more. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041230/842c0c53/attachment.htm From raveiga at yahoo.com Thu Dec 30 20:06:06 2004 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Thu, 30 Dec 2004 11:06:06 -0800 (PST) Subject: [Pw_forum] 'relax' and 'scf' Message-ID: <20041230190606.96948.qmail@web54703.mail.yahoo.com> Must I run a 'scf' calculation before a 'relax' one? Or does 'relax' calculation also perform a scf 'one'? []s, Roberto --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041230/62f79e1e/attachment.htm From giannozz at nest.sns.it Thu Dec 30 20:49:44 2004 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 30 Dec 2004 20:49:44 +0100 Subject: [Pw_forum] 'relax' and 'scf' In-Reply-To: <20041230190606.96948.qmail@web54703.mail.yahoo.com> References: <20041230190606.96948.qmail@web54703.mail.yahoo.com> Message-ID: <200412302049.44687.giannozz@nest.sns.it> On Thursday 30 December 2004 20:06, Roberto G. A. Veiga wrote: > Must I run a 'scf' calculation before a 'relax' one? no > Or does 'relax' calculation also perform a scf 'one'? yes -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From xliu at student.dlut.edu.cn Thu Dec 30 21:19:58 2004 From: xliu at student.dlut.edu.cn (Xin, Liu) Date: Fri, 31 Dec 2004 04:19:58 +0800 Subject: [Pw_forum] searching for PP of Rb Message-ID: <20041230202014.BB77459A708@maila.dlut.edu.cn> Hi! Everyone! I am searching for PP of Rb for calculation of band structures of some Rb containing minerials. Can someone give me a hand? All your comments will be appreciated! ????????Xin, Liu ????????xliu at student.dlut.edu.cn ??????????2004-12-31 From baroni at sissa.it Thu Dec 30 22:14:58 2004 From: baroni at sissa.it (Stefano Baroni) Date: Thu, 30 Dec 2004 22:14:58 +0100 Subject: [Pw_forum] 'relax' and 'scf' In-Reply-To: <200412302049.44687.giannozz@nest.sns.it> References: <20041230190606.96948.qmail@web54703.mail.yahoo.com> <200412302049.44687.giannozz@nest.sns.it> Message-ID: Dear Roberto: a "relax" calculation implies the calculation of the forces acting on each atoms for many different geometries. Forces are calculated using the Hellmann-Feynman theorem which is based on the assumption that the total energies satisfy a variational principle (in the present case, the Hohenberg-Kohn-Sham principle). Of course, in order for the energy to be variational, the Kohn-Sham orbitals have to be self-consistent *for each individual geometry*. There would be no point, of course, in calculating separately the SCF ground state only for one of them (the first). Structure optimization based on some variant of the Car-Parrinello method (in which electronic and ionic degrees of freedom are treated on a same footing) may require a pre-optimization of the electronic structure for the first geometry, but this would not be a sensible procedure when moving the ionic degrees of freedom on the Born-Oppenheimer surface. Hence, Paolo's answer. Hope this helps. Stefano On Dec 30, 2004, at 8:49 PM, Paolo Giannozzi wrote: > On Thursday 30 December 2004 20:06, Roberto G. A. Veiga wrote: > >> Must I run a 'scf' calculation before a 'relax' one? > > no > >> Or does 'relax' calculation also perform a scf 'one'? > > yes > > -- > Paolo Giannozzi e-mail: giannozz at nest.sns.it > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 1934 bytes Desc: not available Url : /pipermail/attachments/20041230/6416c5e5/attachment.bin From raveiga at yahoo.com Fri Dec 31 13:21:56 2004 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Fri, 31 Dec 2004 04:21:56 -0800 (PST) Subject: [Pw_forum] Error 254 Message-ID: <20041231122156.1647.qmail@web54708.mail.yahoo.com> Initial potential from superposition of free atoms Starting wfc are atomic 2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from cdiaghg : error # 254 info =/= 0 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... What does it mean? []s, Roberto --------------------------------- Do you Yahoo!? The all-new My Yahoo! ? What will yours do? -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041231/89ec13db/attachment.htm From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Fri Dec 31 13:42:54 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Fri, 31 Dec 2004 13:42:54 +0100 (CET) Subject: [Pw_forum] Error 254 In-Reply-To: <20041231122156.1647.qmail@web54708.mail.yahoo.com> Message-ID: On Fri, 31 Dec 2004, Roberto G. A. Veiga wrote: roberto, it means that some eigenvalue calculation during a diagonalization failed. pwscf checks the error status for calls to LAPACK and the error number is the value of the INFO variable. to find out more details, you have to search the source code for 'CALL errore(...) ' statements. but of course this does not explain the 'real' problem. for that, however, you need to post your input file. there are many subtle (and some not so subtle) ways to screw up an input. in some cases it can also be important to know on what platform you are running and what compiler/libraries you have used. the espresso distribution comes with a large number of instructive examples. perhaps you should have a look at some of them and compare them to your system. it is also a good idea to run some of them to verify, that your executables work correctly. best regards, axel. RV> Initial potential from superposition of free atoms RV> Starting wfc are atomic RV> 2 RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% RV> from cdiaghg : error # 254 RV> info =/= 0 RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% RV> stopping ... RV> RV> RV> What does it mean? RV> RV> []s, RV> RV> Roberto RV> RV> RV> --------------------------------- RV> Do you Yahoo!? RV> The all-new My Yahoo! ? What will yours do? -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From raveiga at yahoo.com Fri Dec 31 15:52:14 2004 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Fri, 31 Dec 2004 06:52:14 -0800 (PST) Subject: [Pw_forum] Error 254 In-Reply-To: Message-ID: <20041231145214.3071.qmail@web54704.mail.yahoo.com> The last input I tried to run: &CONTROL title = 'SiC nanotubo' , calculation = 'relax' , restart_mode = 'restart' , outdir = '/home2/rveiga/pwscf/SiC_tubo_10x0/temp' , pseudo_dir = '/home2/rveiga/pwscf/pseudo' , prefix = 'SiC_tubo_' , tstress = .true. , tprnfor = .true. , tefield = .false. , / &SYSTEM ibrav = 0 , celldm(1) = 16 , nat = 40 , ntyp = 2 , ecutwfc = 200 , ecutrho = 800 , / &ELECTRONS diagonalization = 'cg' , diago_cg_maxiter = 100, / &ions ion_dynamics = 'bfgs' , / CELL_PARAMETERS cubic 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.337640000 ATOMIC_SPECIES C 12.01070 C.pbe.UPF Si 28.08550 Si.pbe.UPF ATOMIC_POSITIONS angstrom Si -4.190747588 -3.044757516 11.162718476 C -2.795729044 -3.847992579 12.060852994 Si -1.600722647 -4.926521055 11.162717842 C 0.000001268 -4.756383534 12.060853150 Si 1.600725007 -4.926521596 11.162718770 C 2.795731476 -3.847993422 12.060853167 Si 4.190748942 -3.044756226 11.162717803 C 4.523587436 -1.469801550 12.060853190 Si 5.180051253 0.000000694 11.162718733 C 4.523589745 1.469803935 12.060853216 Si 4.190749659 3.044758363 11.162717988 C 2.795730851 3.847993473 12.060853044 Si 1.600723695 4.926520842 11.162718594 C 0.000000041 4.756382431 12.060853090 Si -1.600723820 4.926520895 11.162717958 C -2.795730519 3.847992685 12.060852971 Si -4.190748360 3.044756410 11.162718456 C -4.523587922 1.469802077 12.060852941 Si -5.180051403 -0.000000600 11.162717996 C -4.523588465 -1.469803510 12.060853026 Si -0.000002654 -5.177544927 13.865293482 C 1.469510317 -4.522685823 14.765401504 Si 3.043287487 -4.188717876 13.865293497 C 3.847150315 -2.795117525 14.765402457 Si 4.924134839 -1.599951492 13.865293530 C 4.755432380 0.000001215 14.765401635 Si 4.924136880 1.599953559 13.865293554 C 3.847153015 2.795120144 14.765402158 Si 3.043286323 4.188718335 13.865293276 C 1.469508211 4.522682339 14.765401280 Si -0.000003631 5.177544012 13.865293341 C -1.469481642 4.522600037 14.765402001 Si -3.043280413 4.188721722 13.865293159 C -3.847221793 2.795169566 14.765401062 Si -4.924137438 1.599944917 13.865293132 C -4.755344224 -0.000000802 14.765401847 Si -4.924137902 -1.599946427 13.865293269 C -3.847222292 -2.795170930 14.765401286 Si -3.043278787 -4.188721885 13.865293237 C -1.469479562 -4.522598407 14.765402183 K_POINTS automatic 1 1 1 0 0 0 []s, Roberto Axel Kohlmeyer wrote: On Fri, 31 Dec 2004, Roberto G. A. Veiga wrote: roberto, it means that some eigenvalue calculation during a diagonalization failed. pwscf checks the error status for calls to LAPACK and the error number is the value of the INFO variable. to find out more details, you have to search the source code for 'CALL errore(...) ' statements. but of course this does not explain the 'real' problem. for that, however, you need to post your input file. there are many subtle (and some not so subtle) ways to screw up an input. in some cases it can also be important to know on what platform you are running and what compiler/libraries you have used. the espresso distribution comes with a large number of instructive examples. perhaps you should have a look at some of them and compare them to your system. it is also a good idea to run some of them to verify, that your executables work correctly. best regards, axel. RV> Initial potential from superposition of free atoms RV> Starting wfc are atomic RV> 2 RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% RV> from cdiaghg : error # 254 RV> info =/= 0 RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% RV> stopping ... RV> RV> RV> What does it mean? RV> RV> []s, RV> RV> Roberto RV> RV> RV> --------------------------------- RV> Do you Yahoo!? RV> The all-new My Yahoo! ? What will yours do? -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? Dress up your holiday email, Hollywood style. Learn more. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20041231/fd970b55/attachment.htm From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Fri Dec 31 16:54:28 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Fri, 31 Dec 2004 16:54:28 +0100 (CET) Subject: [Pw_forum] Error 254 (fwd) Message-ID: resent to pw_forum without attachments, to avoid spamming everybody's mailbox with 2 megabytes of data, they (probably) don't need. ;-) a. ---------- Forwarded message ---------- Date: Fri, 31 Dec 2004 16:51:45 +0100 (CET) From: Axel Kohlmeyer To: Roberto G. A. Veiga Subject: Re: [Pw_forum] Error 254 ok, this is one of the 'not-so-obvious to the beginner' type of problems. you have to be aware, that celldm(...) is in _atomic units_ and not in angstrom. when visualizing your start coordinates _with_ the periodic images, it is obvious, that you have mixed that up (see the attached snapshots). if you prefer using angstrom, you can as easily describe your supercell by: ibrav = 8, a = 16.0, b = 16.0, c = 5.40224, and losing the CELL_PARAMETERS section. [...] RV> tefield = .false. , RV> / RV> &SYSTEM RV> ibrav = 0 , RV> celldm(1) = 16 , RV> nat = 40 , RV> ntyp = 2 , RV> ecutwfc = 200 , RV> ecutrho = 800 , wow, you are using a _huge_ plane wave cutoff. what type of pseudopotentials are you using? if they are norm-conserving troullier-martins pseudopotentials, you can probably get away with something between 50 and 100 ry, if they are ultrasoft pseudopotentials you should get good results with 20-30 ry. i've attached a set of vanderbilt uspps that should work very well with ecutwfc = 25.0 and ecutrho = 150.0. considering the size and the nature of your system, you should check, whether you need to use more k-points (at least in z-direction) and/or smearing. best regards, axel. -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot.