[Wien] Two questions regarding volume optimization
Dear wien2k users, Lattice param. optimization can be done by using different kind of scripts as implemented in wien2k. Now there is an option corresponding to orthorhombic lattice:: [6]VARY A, B and C (3D-case) (orthorhombic lattice) Now my question is for this option *while A, B and C are varied, is unit cell volume kept constant?* If the answer is yes then is there any option in wien2k *except that corresponding to constant A:B:C *for which both volume and lattice parameter variation can be obtained? Any response in this regard will be very helpful for us. Thanks in advance, best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110608/9975e1aa/attachment.htm
[Wien] About optic code in WIEN2k_11.1 (Release 5/4/2011)
Hi I have a report to make about the optic code included in WIEN2k_11.1 (Release 5/4/2011). I am using the WIEN2k on a Fedora 12 system with ifort (IFORT) 10.1 20080602. I am calculating the optical constants for Si diamond structure crystal. (lattice parameter 10.270700 atu, Si at (1/8,1/8,1/8). My Si.inop file is given below (just the default file from case.inop, where I have put the proper number of bands in line 2 for NBvalMAX): --- 9 1 number of k-points, first k-point -5.0 3.0 4Emin, Emax for matrix elements, NBvalMAX 2 number of choices (columns in *outmat): 1 Re xx 3 Re zz OFF ON/OFF writes MME to unit 4 Choices: 1..Re xx 2..Re yy 3..Re zz 4..Re xy 5..Re xz 6..Re yz 7..Im xy 8..Im xz 9..Im yz - When I run the command: x optic, I get the following error: emin,emax,nbvalmax -5.00 3.00 4 creating ust kmin,kmax -16 -16 -16 16 16 16 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource optic 00428975 planew_ 166 planew_tmp.f optic 0043AAA7 mom_mat_ 588 sph-UP_tmp.f optic 0047 MAIN__447 opmain.f optic 0040328E Unknown Unknown Unknown libc.so.6 0030BE61EB1D Unknown Unknown Unknown optic 004031A9 Unknown Unknown Unknown 8.090u 0.232s 0:08.33 99.8% 0+0k 0+5840io 0pf+0w error: command /usr/local/wien2k111/optic optic.def failed -- This input file runs properly with the optic package included in WIEN2k_09.2 (Release 29/9/2009). I am not able to understand where is the error coming from as the codes in both the versions are quite different. Regards Sharat Chandra
[Wien] a perpetual request of the password
Dear peter BLAHA Dear WIEN users i posted this question a few days a go but no answer ? I runed ' ssh-keygen -t rsa ' and i left the pass phrase empty I edited my. machine file my pc contains 8 processors so 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost granularity: 1 Superfine: 1 but as I run runsp_lapw ...- p, I met a perpetual demand of the password by ssh so knowing that I work on a one multiprocessor pc why this request and how to get rid of this requested password i hop you answer me this time request thank you in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/6b0ef2b8/attachment.htm
[Wien] a perpetual request of the password
Google how to setup ssh login, this is unix not Wien2k. On Jun 9, 2011 4:41 AM, Karen tim karenlpat at gmail.com wrote: Dear peter BLAHA Dear WIEN users i posted this question a few days a go but no answer ? I runed ' ssh-keygen -t rsa ' and i left the pass phrase empty I edited my. machine file my pc contains 8 processors so 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost granularity: 1 Superfine: 1 but as I run runsp_lapw ...- p, I met a perpetual demand of the password by ssh so knowing that I work on a one multiprocessor pc why this request and how to get rid of this requested password i hop you answer me this time request thank you in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/2fdbcda3/attachment.htm
[Wien] K-point parallel with MPI
Dear All, I have a general question about installing Wien2k 11 without being able to use remote passwordless ssh. In the installation that I have my sysadmin chose yes to the shared memory question in siteconfig. I then have attempted running mixed k-parallel/MPI jobs. What I have found happens is that the mpirun calls for each group of k-points are issued sequentially rather than in parallel, even though I have my .machines file set up correctly. Can anyone advise me as to how I can alter my installation setup so that the MPI calls for each k-point group will be called at the same time? Many thanks, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/18b7efad/attachment.htm
[Wien] a perpetual request of the password
Before WIEN2k can run in k-parallel mode, you must be able to do on the command line: ssh localhost and logged into the desired machine without a password. On some installations localhost may not work, but you have to provide a real name of the computer. And I guess after ssh-keygen -t rsathere is still another step to setup login (authorized_keys) Am 09.06.2011 11:40, schrieb Karen tim: Dear peter BLAHA Dear WIEN users i posted this question a few days a go but no answer ? I runed ' ssh-keygen -t rsa ' and i left the pass phrase empty I edited my. machine file my pc contains 8 processors so 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost granularity: 1 Superfine: 1 but as I run runsp_lapw ...- p, I met a perpetual demand of the password by ssh so knowing that I work on a one multiprocessor pc why this request and how to get rid of this requested password i hop you answer me this time request thank you in advance ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] a perpetual request of the password
PS: When you have onle ONE computer (with 4-8 cores) you can also use shared memory machine during siteconfig. The you will run always on the local machine and do not need ssh at all. Am 09.06.2011 12:30, schrieb Peter Blaha: Before WIEN2k can run in k-parallel mode, you must be able to do on the command line: ssh localhost and logged into the desired machine without a password. On some installations localhost may not work, but you have to provide a real name of the computer. And I guess after ssh-keygen -t rsa there is still another step to setup login (authorized_keys) Am 09.06.2011 11:40, schrieb Karen tim: Dear peter BLAHA Dear WIEN users i posted this question a few days a go but no answer ? I runed ' ssh-keygen -t rsa ' and i left the pass phrase empty I edited my. machine file my pc contains 8 processors so 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost 1: localhost granularity: 1 Superfine: 1 but as I run runsp_lapw ...- p, I met a perpetual demand of the password by ssh so knowing that I work on a one multiprocessor pc why this request and how to get rid of this requested password i hop you answer me this time request thank you in advance ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] K-point parallel with MPI
What about reading the usersguide first ? Am 09.06.2011 15:17, schrieb moshi uddin: Dear wien2k users, Could anyone please help to install k-point patallelization. I have 7 desktop with i7 processor. Can anyone send me the steps that i need to follow, i am using CentOS 5.5 for all the PCs. Anyone, please help us to install it. Thanks in advanced.. regards, moshi --- *From:* Peter Blaha pblaha at theochem.tuwien.ac.at *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Thu, June 9, 2011 6:50:24 PM *Subject:* Re: [Wien] K-point parallel with MPI We don't know what: even though I have my .machines file set up correctly means ... Check $WIENROOT/parallel_options. You should have zeros for USE_REMOTE 1 or 0 is active for k-point parallelization only (not your case) you will use ssh (or not) when using serial k-parallelization. MPI_REMOTE 1 or 0 is active for mpi-only or mixed mpi + k-point parallelization. for MPI_REMOTE=1 you would ssh to the nodes and then span an mpi job there, MPI_REMOTE=0 should start the mpijob on the master-node and use the corresponding machines file to know where the jobs are actually running. In lapw1para there is clearly a background symbol in the corresponding lines: if ($mpiremote == 1) then set remotemachine = `head -1 .machine$p` ($remote $remotemachine cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]) .time1_$loop else (cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]) .time1_$loop endif so it should start all k-point lapw1mpi jobs in parallel (with a delay of 1 second or so). Maybe your mpi does not support running of 2 mpi-jobs at the same time and blocks the second? Try it out with k-parallel only and USE_REMOTE=0 Am 09.06.2011 11:55, schrieb David Tompsett: Dear All, I have a general question about installing Wien2k 11 without being able to use remote passwordless ssh. In the installation that I have my sysadmin chose yes to the shared memory question in siteconfig. I then have attempted running mixed k-parallel/MPI jobs. What I have found happens is that the mpirun calls for each group of k-points are issued sequentially rather than in parallel, even though I have my .machines file set up correctly. Can anyone advise me as to how I can alter my installation setup so that the MPI calls for each k-point group will be called at the same time? Many thanks, David Tompsett. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at mailto:blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] K-point parallel with MPI
I have read it all about that in chapter 4.0 (K-point parallelization), but it seems like it is bit difficult for me to do since I am totally new about wien2k and parallelization. What I do understand is that first I need to do parallelization and then install it. Am I right?? From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Thu, June 9, 2011 10:18:30 PM Subject: Re: [Wien] K-point parallel with MPI What about reading the usersguide first ? Am 09.06.2011 15:17, schrieb moshi uddin: Dear wien2k users, Could anyone please help to install k-point patallelization. I have 7 desktop with i7 processor. Can anyone send me the steps that i need to follow, i am using CentOS 5.5 for all the PCs. Anyone, please help us to install it. Thanks in advanced.. regards, moshi --- - *From:* Peter Blaha pblaha at theochem.tuwien.ac.at *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Thu, June 9, 2011 6:50:24 PM *Subject:* Re: [Wien] K-point parallel with MPI We don't know what: even though I have my .machines file set up correctly means ... Check $WIENROOT/parallel_options. You should have zeros for USE_REMOTE 1 or 0 is active for k-point parallelization only (not your case) you will use ssh (or not) when using serial k-parallelization. MPI_REMOTE 1 or 0 is active for mpi-only or mixed mpi + k-point parallelization. for MPI_REMOTE=1 you would ssh to the nodes and then span an mpi job there, MPI_REMOTE=0 should start the mpijob on the master-node and use the corresponding machines file to know where the jobs are actually running. In lapw1para there is clearly a background symbol in the corresponding lines: if ($mpiremote == 1) then set remotemachine = `head -1 .machine$p` ($remote $remotemachine cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]) .time1_$loop else (cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]) .time1_$loop endif so it should start all k-point lapw1mpi jobs in parallel (with a delay of 1 second or so). Maybe your mpi does not support running of 2 mpi-jobs at the same time and blocks the second? Try it out with k-parallel only and USE_REMOTE=0 Am 09.06.2011 11:55, schrieb David Tompsett: Dear All, I have a general question about installing Wien2k 11 without being able to use remote passwordless ssh. In the installation that I have my sysadmin chose yes to the shared memory question in siteconfig. I then have attempted running mixed k-parallel/MPI jobs. What I have found happens is that the mpirun calls for each group of k-points are issued sequentially rather than in parallel, even though I have my .machines file set up correctly. Can anyone advise me as to how I can alter my installation setup so that the MPI calls for each k-point group will be called at the same time? Many thanks, David Tompsett. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at mailto:blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/942bdfb2/attachment.htm
[Wien] '12main' - QTL-B.GT.15., Ghostbands, check scf files
Dear users, As I was calculating LSDA+SO, I got the following message. --- '12main' - QTL-B.GT.15., Ghostbands, check scf files --- The case.inso file is --- WFFIL 4 1 0 -10.1.5 0. 0. 1. 1number of atoms for which RLO is added 2 -.497 0.005 atom number, e-lo,de (case.in1), repeat NX times 0 0 0 0 0 --- I have been looking for this, and found that somebody said that this is a computer problem, not program problem. But I am not sure what really caused this problem, and how to solve this problem. Is it possible that kmesh causes this problem? I used tetrahedron integration rather than summation. And another possibility that I am thinking is RMT... Please give me some advice how to solve this problem. Thank you in advance. All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/a7c6ae8c/attachment.htm
[Wien] Installation of Phonon511
Dear Wien2k users, I installed the Phonon511 as the manual says. After that, I run ./phon511lnxS, but I am getting the following error: ./phon511lnxS: /lib/tls/libc.so.6: version `GLIBC_2.4' not found (required by ./phon511lnxS). We are using Red Hat 3.4.6-11 linux operating system. Is the current version of glibc low? If it is right, how to update it? I find a few answers online, i am not sure which one is reasonable. Could anyone help me to fix this error? Thanks. Best, Jianguang -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/40ac5aa8/attachment.htm
