Re: [Wien] ‘mixer’ crashes when forces too large
Dear Laurence and Peter, Thank you for the suggestion of changing to TOT. It appears to work (I say appears because after 2 iterations I hit the dreaded QTL-B error, but still: progress!). Elias On 05/25/2013 08:37 AM, Peter Blaha wrote: I've never seen this before. Anyway, I suggest that you resubmit with runsp -I ... This will switch in case.in2 from FOR to TOT and thus does not calculate :FSU (until the partial forces are converged and you get the converged total forces). ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in SO calculation
On 05/28/2013 05:32 PM, Peter Blaha wrote: The default value 0.30 has to be changed. Use the –in1ef switch in runsp_lapw This is NOT TRUE ! When you use the latest WIEN2k version, I do NOT recommend -in1ef anymore. Any 0.30 will be automatically adjusted to EF-0.2 Ry. I think that the FAQ (qtlb, scf) still reflects the old situation: changing linearization energies manually, and -in1new, if not -in1ef (s -in1new still recommended?). It might be helpful to change that. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] QTL -B error in mBJ
Dear Wien2k Users I am trying to run mBJ for a ternary alloy. everything was right but every time QTL -B error appears. the error statement is *[msajjad@msajjad SCF]$ runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI* * LAPW0 END* * LAPW0 END* * LAPW1 END* * LAPW1 END* *L2main - QTL-B Error* * * Please someone let me know the solution to this problem? With thanks in advance M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in SO calculation
I guess that typos in these posts have caused some confusion. Peter, you probably meant -in1new instead of -in1ef? Because what you describe looks like the definition of -in1ef as it is found in the update list: VERSION_09.2: 29.9.2009 SRC: various fixes and improvements for the following scripts: ana2D_lapw, clean_lapw, dosplot2_lapw, init_lapw, init_phonon_lapw, instgen_lapw, lapw0para_lapw, lapw1para_lapw, lapw2para_lapw, lapwsopara_lapw, min_lapw, restore_lapw, runfsm_lapw, runsp_c_lapw, runsp_lapw, save_lapw, siteconfig_lapw, testpara_lapw, x_lapw. setrmt_lapw (slightly modified RMT settings), write_in1_lapw has a new option [-ef]. When specified, it will only update the default energy-parameters 0.3 to EF-0.2. All scf scripts (run_lapw, ) take a new switch -in1ef, which activates the new option. I recommend using -in1ef instead of -in1new N. By the way, while searching for this I noticed that the usersguide doesn't mention -in1ef at all. The update list is the only source. It would be useful to add this to the usersguide. Stefaan On 29/05/2013 16:45, Elias Assmann wrote: On 05/28/2013 05:32 PM, Peter Blaha wrote: The default value 0.30 has to be changed. Use the –in1ef switch in runsp_lapw This is NOT TRUE ! When you use the latest WIEN2k version, I do NOT recommend -in1ef anymore. Any 0.30 will be automatically adjusted to EF-0.2 Ry. I think that the FAQ (qtlb, scf) still reflects the old situation: changing linearization energies manually, and -in1new, if not -in1ef (s -in1new still recommended?). It might be helpful to change that. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Compilation errors in mixer and telnes3
Hello all, I am a new wien2k user and had some problems during the compilation process. I am running version 11.1 on Ubuntu 12.04 LTS compiling with gfortran. After running the siteconfig_lapw and trying to compile all programs I get the following errors: * SRC_mixer/compile.msg:make: *** [mixer] Error 1 SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at (1) SRC_telnes3/compile.msg:make: *** [describetask.o] Error 1 * and checking the compile.msg for each I find the following errors: For SRC_mixer/compile.msg: *make: *** [mixer] Error 1 make: *** No rule to make target `complex'. Stop. * For SRC_telnes3/compile.msg: *Error: Unterminated character constant beginning at (1) make: *** [describetask.o] Error 1 make: *** No rule to make target `complex'. Stop. * I've included both compile.msg files. During my searches on the mailing list I've found that this 'complex' error can be ignored for SRC_lapw0 and was wondering if this is also true for my case. Here is the link: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04284.html Thank you. Andrew Tan University of Guelph mixer_compile.msg Description: Binary data telnes3_compile.msg Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in SO calculation
Yes, my doku is sloppy, but I did NOT make a typo. -in1ef was introduced in WIEN2k_09, but since WIEN2k_10 -in1ef does not appear as switch, because this is the default behavior anyway. Therefore it has also been removed from the UG (but unfortunately not from a faq-page). -in1new XXstill exists, but usually I do not recommend it either, because in most cases the default behavior is pretty good. An exeption might be extremely small spheres, where the E-bottom/E-top search fails or is not optimal. PS: there will be a small update in the default energies for high-lying semicore states in WIEN2k_13. On 05/29/2013 05:04 PM, Stefaan Cottenier wrote: I guess that typos in these posts have caused some confusion. Peter, you probably meant -in1new instead of -in1ef? Because what you describe looks like the definition of -in1ef as it is found in the update list: VERSION_09.2: 29.9.2009 SRC: various fixes and improvements for the following scripts: ana2D_lapw, clean_lapw, dosplot2_lapw, init_lapw, init_phonon_lapw, instgen_lapw, lapw0para_lapw, lapw1para_lapw, lapw2para_lapw, lapwsopara_lapw, min_lapw, restore_lapw, runfsm_lapw, runsp_c_lapw, runsp_lapw, save_lapw, siteconfig_lapw, testpara_lapw, x_lapw. setrmt_lapw (slightly modified RMT settings), write_in1_lapw has a new option [-ef]. When specified, it will only update the default energy-parameters 0.3 to EF-0.2. All scf scripts (run_lapw, ) take a new switch -in1ef, which activates the new option. I recommend using -in1ef instead of -in1new N. By the way, while searching for this I noticed that the usersguide doesn't mention -in1ef at all. The update list is the only source. It would be useful to add this to the usersguide. Stefaan On 29/05/2013 16:45, Elias Assmann wrote: On 05/28/2013 05:32 PM, Peter Blaha wrote: The default value 0.30 has to be changed. Use the –in1ef switch in runsp_lapw This is NOT TRUE ! When you use the latest WIEN2k version, I do NOT recommend -in1ef anymore. Any 0.30 will be automatically adjusted to EF-0.2 Ry. I think that the FAQ (qtlb, scf) still reflects the old situation: changing linearization energies manually, and -in1new, if not -in1ef (s -in1new still recommended?). It might be helpful to change that. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in SO calculation
I didn't check carefully, but is seems like run*_lapw scripts without -in1ef use: set in1new = 999 and with -in1ef use: set in1new = -1 Does this make default -in1ef switch behavior in Wien2k 12.1 not work correctly? On 5/29/2013 8:33 AM, Peter Blaha wrote: Yes, my doku is sloppy, but I did NOT make a typo. -in1ef was introduced in WIEN2k_09, but since WIEN2k_10 -in1ef does not appear as switch, because this is the default behavior anyway. Therefore it has also been removed from the UG (but unfortunately not from a faq-page). -in1new XXstill exists, but usually I do not recommend it either, because in most cases the default behavior is pretty good. An exeption might be extremely small spheres, where the E-bottom/E-top search fails or is not optimal. PS: there will be a small update in the default energies for high-lying semicore states in WIEN2k_13. On 05/29/2013 05:04 PM, Stefaan Cottenier wrote: I guess that typos in these posts have caused some confusion. Peter, you probably meant -in1new instead of -in1ef? Because what you describe looks like the definition of -in1ef as it is found in the update list: VERSION_09.2: 29.9.2009 SRC: various fixes and improvements for the following scripts: ana2D_lapw, clean_lapw, dosplot2_lapw, init_lapw, init_phonon_lapw, instgen_lapw, lapw0para_lapw, lapw1para_lapw, lapw2para_lapw, lapwsopara_lapw, min_lapw, restore_lapw, runfsm_lapw, runsp_c_lapw, runsp_lapw, save_lapw, siteconfig_lapw, testpara_lapw, x_lapw. setrmt_lapw (slightly modified RMT settings), write_in1_lapw has a new option [-ef]. When specified, it will only update the default energy-parameters 0.3 to EF-0.2. All scf scripts (run_lapw, ) take a new switch -in1ef, which activates the new option. I recommend using -in1ef instead of -in1new N. By the way, while searching for this I noticed that the usersguide doesn't mention -in1ef at all. The update list is the only source. It would be useful to add this to the usersguide. Stefaan On 29/05/2013 16:45, Elias Assmann wrote: On 05/28/2013 05:32 PM, Peter Blaha wrote: The default value 0.30 has to be changed. Use the –in1ef switch in runsp_lapw This is NOT TRUE ! When you use the latest WIEN2k version, I do NOT recommend -in1ef anymore. Any 0.30 will be automatically adjusted to EF-0.2 Ry. I think that the FAQ (qtlb, scf) still reflects the old situation: changing linearization energies manually, and -in1new, if not -in1ef (s -in1new still recommended?). It might be helpful to change that. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in lapw2
hello I'm working on compound with spinell symetry When I do ' runsp_lapw' there is this following error : error in Lapw2 'l2main' -QTL-B.GT.15.? Ghosbands, check scf files But the strange that I did before the same calculation with the same compound and it worked well Can some one help me Please best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Compilation errors in mixer and telnes3
It can be ignored for the mixer. On Wed, May 29, 2013 at 10:24 AM, andrew tan andta...@gmail.com wrote: Hello all, I am a new wien2k user and had some problems during the compilation process. I am running version 11.1 on Ubuntu 12.04 LTS compiling with gfortran. After running the siteconfig_lapw and trying to compile all programs I get the following errors: SRC_mixer/compile.msg:make: *** [mixer] Error 1 SRC_telnes3/compile.msg:Error: Unterminated character constant beginning at (1) SRC_telnes3/compile.msg:make: *** [describetask.o] Error 1 and checking the compile.msg for each I find the following errors: For SRC_mixer/compile.msg: make: *** [mixer] Error 1 make: *** No rule to make target `complex'. Stop. For SRC_telnes3/compile.msg: Error: Unterminated character constant beginning at (1) make: *** [describetask.o] Error 1 make: *** No rule to make target `complex'. Stop. I've included both compile.msg files. During my searches on the mailing list I've found that this 'complex' error can be ignored for SRC_lapw0 and was wondering if this is also true for my case. Here is the link: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04284.html Thank you. Andrew Tan University of Guelph -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Cannot run kpoint parallel jobs - only serial.
Dear community. I've been utilizing WIEN for a little while now and have spent considerable time trying to get the code to work on the Ohio Super Computing Center's ( PBS queue system) Oakley Cluster. If I submit the script for k-point parallelization lapw2 to crashes. If I submit the script for mpi parallelization, either I get an error in lapw0, or lapw0 hangs indefinitely. It is worth mentioning that OSC utilizes MVAPICH2 which is an OSU creation derived from MPICH ** [osu6811@oakley02 ti-c-24]$ module avail mvapich /usr/local/share/lmodfiles/intel-12.1 - mvapich2/1.7 (default) mvapich2/1.9 mvapich2/1.9a2-profiling mvapich2/1.7-r5140 mvapich2/1.9-profilingmvapich2/1.9b mvapich2/1.7-r5140-hwlocmvapich2/1.9a mvapich2/1.9b-profiling mvapich2/1.8-r5668 mvapich2/1.9a2mvapich2/1.9rc1 mvapich2/1.8.1 mvapich2/1.9a2-dbg /usr/local/share/lmodfiles/modulefiles hpctoolkit/5.3.2-r3950-mvapich2-1.7hpctoolkit/5.3.2-r3950-mvapich2-1.9 (default) hpctoolkit/5.3.2-r3950-mvapich2-1.8 ** This will be a relatively long email as I attempted to be thorough. I have attached my I have run serial jobs that give reasonable results. below is my script for k-point parallel jobs ** Attached ** example .machines file generated by kp.pbs ** Attached ** 47 k points in case.klist and 47 cores in the .machines file. The lapw0 and lapw1_1 - lapw1_47 error files are all empty. ** [osu6811@oakley02 ti-c-24]$ cat lapw2.error Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: ti-c-24.energy_11 ** testerror: Error in Parallel LAPW2 [osu6811@oakley02 ti-c-24]$ ** not only is case.energy_11 missing, but so is case.energy12 and every 12th case.energy file after those (11/12/23/24/35/36/47 are all missing.) contents of a case.dayfile ** Attached ** Interesting to note this line: running lapw0 in single mode Apparently lapw0 is not run in parallel and we may own the successful termination of lapw0 to that fact. Information on the login node ** [osu6811@oakley01 ~]$ lsb_release -a LSB Version: :core-4.0-amd64:core-4.0-noarch:graphics-4.0-amd64:graphics-4.0-noarch:printing-4.0-amd64:printing-4.0-noarch Distributor ID: RedHatEnterpriseServer Description:Red Hat Enterprise Linux Server release 6.3 (Santiago) Release:6.3 Codename: Santiago [osu6811@oakley01 ~]$ uname -a Linux oakley01.osc.eduhttp://oakley01.osc.edu 2.6.32-220.7.1.el6.x86_64 #1 SMP Fri Feb 10 15:22:22 EST 2012 x86_64 x86_64 x86_64 GNU/Linux [osu6811@oakley01 ~]$ cat /proc/version Linux version 2.6.32-220.7.1.el6.x86_64 (mockbu...@x86-002.build.bos.redhat.commailto:mockbu...@x86-002.build.bos.redhat.com) (gcc version 4.4.6 20110731 (Red Hat 4.4.6-3) (GCC) ) #1 SMP Fri Feb 10 15:22:22 EST 2012 [osu6811@oakley01 ~]$ ifort -v ifort version 12.1.4 [osu6811@oakley01 ~]$ gcc -v Using built-in specs. Target: x86_64-redhat-linux Configured with: ../configure --prefix=/usr --mandir=/usr/share/man --infodir=/usr/share/info --with-bugurl=http://bugzilla.redhat.com/bugzilla --enable-bootstrap --enable-shared --enable-threads=posix --enable-checking=release --with-system-zlib --enable-__cxa_atexit --disable-libunwind-exceptions --enable-gnu-unique-object --enable-languages=c,c++,objc,obj-c++,java,fortran,ada --enable-java-awt=gtk --disable-dssi --with-java-home=/usr/lib/jvm/java-1.5.0-gcj-1.5.0.0/jre --enable-libgcj-multifile --enable-java-maintainer-mode --with-ecj-jar=/usr/share/java/eclipse-ecj.jar --disable-libjava-multilib --with-ppl --with-cloog --with-tune=generic --with-arch_32=i686 --build=x86_64-redhat-linux Thread model: posix gcc version 4.4.6 20120305 (Red Hat 4.4.6-4) (GCC) [osu6811@oakley01 ~]$ ** I am running WIEN2k version 12.1 My .bash_profile ** [osu6811@oakley02 ~]$ cat .bash_profile [ -f .bashrc ] source .bashrc [osu6811@oakley02 ~]$ ** I have attached my .bashrc Thank you for taking the time. I apologize in advance for the bulk of this email. Appreciatively, Robert Nichol kp.pbs Description: kp.pbs ti-c-24.dayfile Description: ti-c-24.dayfile . /etc/bashrc alias ls=ls -F --color alias trsh=mv -t ~/.trash/ module load mkl module load mvapich2 module load fftw3 # # this is for XCRYSDEN 1.5.53; added by XCRYSDEN installation on # Sun Jan 6 21:31:29 EST 2013 #
Re: [Wien] Cannot run kpoint parallel jobs - only serial.
I strongly suggest that you break things into pieces and test seperately using an interactive queue, which will make many things simpler. a) Is fftw compiled using the mvapich mpicc? b) Did you try just mvapich (I never got mvapich2 to work right)? c) Try, interactively, x lapw0 -p (with a hand created .machines file and interactive) for a simple system. d) Have you followed the Intel linker suggestions? e) Are you using the intel compiler (recommended) f) Are you using a version of mvapich compiled with icc? It may not matter, but it is safer. g) Don't use 1 core/k-point, do something simpler such as 12:n0509 12:n0510 12:n0520 11:n0523 lapw0: n0509:8 On Wed, May 29, 2013 at 2:58 PM, Robert Nichol nichol...@buckeyemail.osu.edu wrote: Dear community. I've been utilizing WIEN for a little while now and have spent considerable time trying to get the code to work on the Ohio Super Computing Center's ( PBS queue system) Oakley Cluster. If I submit the script for k-point parallelization lapw2 to crashes. If I submit the script for mpi parallelization, either I get an error in lapw0, or lapw0 hangs indefinitely. It is worth mentioning that OSC utilizes MVAPICH2 which is an OSU creation derived from MPICH ** [osu6811@oakley02 ti-c-24]$ module avail mvapich /usr/local/share/lmodfiles/intel-12.1 - mvapich2/1.7 (default) mvapich2/1.9 mvapich2/1.9a2-profiling mvapich2/1.7-r5140 mvapich2/1.9-profilingmvapich2/1.9b mvapich2/1.7-r5140-hwlocmvapich2/1.9a mvapich2/1.9b-profiling mvapich2/1.8-r5668 mvapich2/1.9a2mvapich2/1.9rc1 mvapich2/1.8.1 mvapich2/1.9a2-dbg /usr/local/share/lmodfiles/modulefiles hpctoolkit/5.3.2-r3950-mvapich2-1.7hpctoolkit/5.3.2-r3950-mvapich2-1.9 (default) hpctoolkit/5.3.2-r3950-mvapich2-1.8 ** This will be a relatively long email as I attempted to be thorough. I have attached my I have run serial jobs that give reasonable results. below is my script for k-point parallel jobs ** Attached ** example .machines file generated by kp.pbs ** Attached ** 47 k points in case.klist and 47 cores in the .machines file. The lapw0 and lapw1_1 – lapw1_47 error files are all empty. ** [osu6811@oakley02 ti-c-24]$ cat lapw2.error Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: ti-c-24.energy_11 ** testerror: Error in Parallel LAPW2 [osu6811@oakley02 ti-c-24]$ ** not only is case.energy_11 missing, but so is case.energy12 and every 12th case.energy file after those (11/12/23/24/35/36/47 are all missing.) contents of a case.dayfile ** Attached ** Interesting to note this line: running lapw0 in single mode Apparently lapw0 is not run in parallel and we may own the successful termination of lapw0 to that fact. Information on the login node ** [osu6811@oakley01 ~]$ lsb_release -a LSB Version: :core-4.0-amd64:core-4.0-noarch:graphics-4.0-amd64:graphics-4.0-noarch:printing-4.0-amd64:printing-4.0-noarch Distributor ID: RedHatEnterpriseServer Description:Red Hat Enterprise Linux Server release 6.3 (Santiago) Release:6.3 Codename: Santiago [osu6811@oakley01 ~]$ uname -a Linux oakley01.osc.edu 2.6.32-220.7.1.el6.x86_64 #1 SMP Fri Feb 10 15:22:22 EST 2012 x86_64 x86_64 x86_64 GNU/Linux [osu6811@oakley01 ~]$ cat /proc/version Linux version 2.6.32-220.7.1.el6.x86_64 (mockbu...@x86-002.build.bos.redhat.com) (gcc version 4.4.6 20110731 (Red Hat 4.4.6-3) (GCC) ) #1 SMP Fri Feb 10 15:22:22 EST 2012 [osu6811@oakley01 ~]$ ifort -v ifort version 12.1.4 [osu6811@oakley01 ~]$ gcc -v Using built-in specs. Target: x86_64-redhat-linux Configured with: ../configure --prefix=/usr --mandir=/usr/share/man --infodir=/usr/share/info --with-bugurl=http://bugzilla.redhat.com/bugzilla --enable-bootstrap --enable-shared --enable-threads=posix --enable-checking=release --with-system-zlib --enable-__cxa_atexit --disable-libunwind-exceptions --enable-gnu-unique-object --enable-languages=c,c++,objc,obj-c++,java,fortran,ada --enable-java-awt=gtk --disable-dssi --with-java-home=/usr/lib/jvm/java-1.5.0-gcj-1.5.0.0/jre --enable-libgcj-multifile --enable-java-maintainer-mode --with-ecj-jar=/usr/share/java/eclipse-ecj.jar --disable-libjava-multilib --with-ppl --with-cloog --with-tune=generic --with-arch_32=i686 --build=x86_64-redhat-linux Thread model: posix gcc version 4.4.6 20120305 (Red Hat 4.4.6-4) (GCC) [osu6811@oakley01 ~]$ ** I am running WIEN2k version
[Wien] Supercell calculation dilemma with WIEN2k_12
Dear Peter and Wien2k users, (Many thanks for your help for my previous questions!) I was trying to do a supercell calculation (60 atoms) within 28x28x28 (Angstrom^3), half of which is vacuum. Here are some of the questions that I have. (To be sure, I have searched all the previous 110 emails on this topic, but failed to notice any solutions to this, except a nice comment on the formation energy by Dr. Stefaan Cottenier.) (1) Problems with the new WIEN2k. x lapw0 complains the insufficient memory like this, forrtl: severe (41): insufficient virtual memory This does not happen in the old wien. So my question is whether I can change some parameters in SRC_lapw0, so at least x lapw0 runs. (2) Problems with the old WIEN2k. Since the new version does not work, I tried to use the older version, which worked well, but there is a problem with RKM. Due to the limit set by NMATMAX (=1), the RKM is now truncated to 3.24. To test the vacuum thickness effect, I have to increase the thickness, but this further reduces RKM to an even smaller value. Since I am mostly interested in unoccupied states several eV above Ef, this casts doubts on the wien results. (After I compared it with Gaussian results, I found that APW calculation gives wrong symmetry splitting in those unoccupied states, but LAPW is ok). I really appreciate it if you could give me some suggestions how to get the results accurately for such a big system. If you need additional information, Many thanks in advance! Best regards, Guoping ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Supercell calculation dilemma with WIEN2k_12
For a system like this you need to be using mpi. Depending upon how patient you are and the cores available to you somewhere in the range of 16-64 cores. You will never get anywhere otherwise. On Wed, May 29, 2013 at 6:00 PM, Guo-ping Zhang gpzh...@femto.indstate.edu wrote: Dear Peter and Wien2k users, (Many thanks for your help for my previous questions!) I was trying to do a supercell calculation (60 atoms) within 28x28x28 (Angstrom^3), half of which is vacuum. Here are some of the questions that I have. (To be sure, I have searched all the previous 110 emails on this topic, but failed to notice any solutions to this, except a nice comment on the formation energy by Dr. Stefaan Cottenier.) (1) Problems with the new WIEN2k. x lapw0 complains the insufficient memory like this, forrtl: severe (41): insufficient virtual memory This does not happen in the old wien. So my question is whether I can change some parameters in SRC_lapw0, so at least x lapw0 runs. (2) Problems with the old WIEN2k. Since the new version does not work, I tried to use the older version, which worked well, but there is a problem with RKM. Due to the limit set by NMATMAX (=1), the RKM is now truncated to 3.24. To test the vacuum thickness effect, I have to increase the thickness, but this further reduces RKM to an even smaller value. Since I am mostly interested in unoccupied states several eV above Ef, this casts doubts on the wien results. (After I compared it with Gaussian results, I found that APW calculation gives wrong symmetry splitting in those unoccupied states, but LAPW is ok). I really appreciate it if you could give me some suggestions how to get the results accurately for such a big system. If you need additional information, Many thanks in advance! Best regards, Guoping ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in SO calculation
Dear Dr. Blaha, Dr. Cottenier, In my cases with regard to heavy elements, my calculations invariably fails at the SAME error (whatever ERROR started this thread of posts !!!) if I do not use the -in1ef switch. (RMT=2.5 Rk_max=8.0, kpoints about 3000) The -in1ef switch VERY NICELY changes the linearization energies and I don't get any warnings during the SCF. A typical in1c file (generated using -in1ef) I paste below for a 32 atom P1 cell. WFFIL EF=.35314 (WFFIL, WFPRI, ENFIL, SUPWF) 8.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.23 0.001 STOP 1 1 -1.27 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.23 0.001 STOP 1 1 -1.27 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.09 0.001 STOP 1 1 -1.16 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.09 0.001 STOP 1 1 -1.16 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER
Re: [Wien] QTL -B error in mBJ
Dear Users I have found its solution from the mailing list, and up to now the calculations are running error-less. Thank you On Wed, May 29, 2013 at 10:48 PM, Muhammad Sajjad sajja...@gmail.comwrote: Dear Wien2k Users I am trying to run mBJ for a ternary alloy. everything was right but every time QTL -B error appears. the error statement is *[msajjad@msajjad SCF]$ runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI* * LAPW0 END* * LAPW0 END* * LAPW1 END* * LAPW1 END* *L2main - QTL-B Error* * * Please someone let me know the solution to this problem? With thanks in advance M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
