[Wien] question about the option 6 of the optimization
Dear P.Blaha and Wien2k Users, My case is orthorhombic and I used the option 6 of the optimization in which the A,B and C vary (3D-case) ,after the termination of the calculations i should choise only the valeus of A,B and C that give the minimal energy , my question does it sufficient or i should do also another criteria like the options 3 and/or 4? thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120320/a5ee0a14/attachment.htm
[Wien] another criteria for the option 6 of the optimization
Dear P.Blaha and Wien2k Users, My case is orthorhombic and I used the option 6 of the optimization in which the A,B and C vary (3D-case) ,after the termination of the calculations i should choise only the valeus of A,B and C that give the minimal energy , my question does it sufficient or i should do also another criteria like the options 3 and/or 4? thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120319/daa46ce4/attachment.htm
[Wien] the effec of the volume optimization on the magnetic configuration
Dear P.Blaha and Wien2k Users, I have a question: Does the volume optimization have un effect on the magnetic configuration (ferromagnetis or antiferromagnetism) and also the opposite of that ? thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120314/bc1260d3/attachment.htm
[Wien] L2main - QTL-B Error with spin-orbit caluclation
thank for your replay i use this grep ?e:WARN *.scf but it did not give me any thing 2012/2/18 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in ** ** ** ** Do Grep ?e:WARN case.scf ** ** Try to use the ?in1ef switch before you use ?so switch in your scf cycle * *** ** ** ** ** ** ** -- *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *sufyan *Sent:* Friday, February 17, 2012 11:14 PM *To:* A** **Mailing list** **for** **WIEN2k** **users *Subject:* [**Wien**] L2main - QTL-B Error with spin-orbit caluclation ** ** Dears developers and users, I did my calculation for my case peroveskite with the RMT of the wien2k i used the same steps like in the user guide : ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then run[sp]_lapw -so ) and it work very well. when i want calculate for another RMT of (3d atom) , the calculation has done very well up to (( run[sp]_lapw , save_lapw case_nrel , initso_lapw ) but I have this problem when i run runsp_lapw -so : LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thank you for helps. Sincerely, sufyan Naji ___ 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/20120218/5ab439c5/attachment.htm
[Wien] L2main - QTL-B Error with spin-orbit caluclation
thank for your replay i try to calculate the energy of s-o for different RMT of the ion 3d which in case LaMnO3 .the calculations(runsp_lapw and runsp_lapw -so ) converged very well for the value 1.9 but for the value 2.1 runsp_lapw converged butrunsp_lapw -so give this error 2012/2/18 Laurence Marks L-marks at northwestern.edu This may not be the issue. What RMTs did you change to - please provide this information. Unless you are an expert it may not be good to change them yourself, it is easy to do it wrong. --- 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 On Feb 17, 2012 9:46 PM, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: ** ** ** ** Do Grep ?e:WARN case.scf ** ** Try to use the ?in1ef switch before you use ?so switch in your scf cycle ** ** ** ** ** ** -- *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *sufyan *Sent:* Friday, February 17, 2012 11:14 PM *To:* A** **Mailing list** **for** **WIEN2k** **users *Subject:* [**Wien**] L2main - QTL-B Error with spin-orbit caluclation*** * ** ** Dears developers and users, I did my calculation for my case peroveskite with the RMT of the wien2k i used the same steps like in the user guide : ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then run[sp]_lapw -so ) and it work very well. when i want calculate for another RMT of (3d atom) , the calculation has done very well up to (( run[sp]_lapw , save_lapw case_nrel , initso_lapw ) but I have this problem when i run runsp_lapw -so : LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thank you for helps. Sincerely, sufyan Naji ___ Wien mailing list 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120218/cd4eb690/attachment.htm
[Wien] L2main - QTL-B Error with spin-orbit caluclation
Dears developers and users, I did my calculation for my case peroveskite with the RMT of the wien2k i used the same steps like in the user guide : ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then run[sp]_lapw -so ) and it work very well. when i want calculate for another RMT of (3d atom) , the calculation has done very well up to (( run[sp]_lapw , save_lapw case_nrel , initso_lapw ) but I have this problem when i run runsp_lapw -so : LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120217/c92220cd/attachment.htm
[Wien] continue the calculation starting from the last SCF
Dears developers and users, I have a question if i can continue the calculation starting from the last SCF: cycle ,after it stopped a cause of external reason Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120123/c1576f90/attachment.htm
[Wien] Error in LAPW2
Dears developers and users i run WIEN2K (11.1) for my case and it has converged successfully the sfc using the commands Manually ,but when i want calculate the DOS either using w2web or the commands i have this Error in LAPW2 'LAPW2' - can't open unit: 18 'LAPW2' -filename: aflamno3-2.vsp 'LAPW2' - status: old form: forma i need any suggestions for treat this problem thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120121/b1c0ae86/attachment.htm
[Wien] error while loading shared libraries: libmkl_lapack.so: cannot open shared object file
Dears users, i need your help ,i re-installe WIEN11.1 on (opensuse, INTEL I5 64) using intel Compiler 11.1 064 and mkl composerxe-2011.4.191 with the option -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lguide there is no openmp in this versionmkl composerxe-2011.4.191 but when i run the example of TiC in the user guidei have: TiC;run_lapw -ec 0.0001 -NI /home/sufyan2020/WIENROOT/lapw0: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory stop error i checked the environment variables , the path of intel Compiler 11.1 064 and mkl composerxe-2011.4.191 and also the libs in mkl ~composerxe-2011.4.191/mkl/lib/intel64 ls libmkl_avx.so libmkl_gf_ilp64.so libmkl_pgi_thread.so libmkl_blacs_ilp64.alibmkl_gf_lp64.a libmkl_rt.so libmkl_blacs_intelmpi_ilp64.a libmkl_gf_lp64.so libmkl_scalapack_ilp64.a libmkl_blacs_intelmpi_ilp64.so libmkl_gnu_thread.a libmkl_scalapack_ilp64.so libmkl_blacs_intelmpi_lp64.alibmkl_gnu_thread.so libmkl_scalapack_lp64.a libmkl_blacs_intelmpi_lp64.so libmkl_intel_ilp64.a libmkl_scalapack_lp64.so libmkl_blacs_lp64.a libmkl_intel_ilp64.solibmkl_sequential.a libmkl_blacs_openmpi_ilp64.alibmkl_intel_lp64.a libmkl_sequential.so libmkl_blacs_openmpi_lp64.a libmkl_intel_lp64.so libmkl_solver_ilp64.a libmkl_blacs_sgimpt_ilp64.a libmkl_intel_sp2dp.a libmkl_solver_ilp64_sequential.a libmkl_blacs_sgimpt_lp64.a libmkl_intel_sp2dp.so libmkl_solver_lp64.a libmkl_blas95_ilp64.a libmkl_intel_thread.a libmkl_solver_lp64_sequential.a libmkl_blas95_lp64.alibmkl_intel_thread.so libmkl_vml_avx.so libmkl_cdft_core.a libmkl_lapack95_ilp64.a libmkl_vml_def.so libmkl_cdft_core.so libmkl_lapack95_lp64.a libmkl_vml_mc2.so libmkl_core.a libmkl_mc3.solibmkl_vml_mc3.so libmkl_core.so libmkl_mc.so libmkl_vml_mc.so libmkl_def.so libmkl_p4n.solibmkl_vml_p4n.so libmkl_gf_ilp64.a libmkl_pgi_thread.a locale thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111227/bda821fa/attachment.htm
[Wien] runsp_lapw error :malloc(): memory corruption: 0x00000000018bde90 ***
/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e864bc000-2b9e866bc000 ---p 00507000 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e866bc000-2b9e8670 rw-p 00507000 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e8670-2b9e86701000 rw-p 00:00 0 2b9e867d-2b9e90839000 rw-p 00:00 0 2b9e90839000-2b9e90842000 r--p 08:05 532170 /opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64/locale/en_US/ ifcore_msg.cat 2b9e94487000-2b9e95f17000 r-xp 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e95f17000-2b9e96116000 ---p 01a9 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e96116000-2b9e9616b000 rw-p 01a8f000 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e9616b000-2b9e9616d000 rw-p 00:00 0 2b9e9800-2b9e98021000 rw-p 00:00 0 2b9e98021000-2b9e9c00 ---p 00:00 0 7fff26671000-7fff26688000 rw-p 00:00 0 [stack] 7fff267e2000-7fff267e3000 r-xp 00:00 0 [vdso] ff60-ff601000 r-xp 00:00 0 [vsyscall] stop error thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/e92e1bb6/attachment.htm
[Wien] MKL FATAL ERROR on load the function mkl_blas_dpotrf_u_small
Dears users, i am new user in wien2k community and i need your help i run my case with the version 11.1 but i have using WIEN2k_11.1 (Release 5/4/2011) in /home/sufyan2020/WIENROOT start (Thu Nov 10 12:58:20 WET 2011) with lapw0 (40/99 to go) cycle 1 (Thu Nov 10 12:58:20 WET 2011) (40/99 to go) lapw0 (12:58:20) 8.292u 0.108s 0:08.40 99.8%0+0k 0+3720io 0pf+0w lapw1 -up(12:58:29) MKL FATAL ERROR on load the function mkl_blas_dpotrf_u_small 0.820u 0.036s 0:01.01 84.1%0+0k 0+1216io 0pf+0w error: command /home/sufyan2020/WIENROOT/lapw1 uplapw1.def failed stop error Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2010/69ca4c0e/attachment.htm
[Wien] MKL FATAL ERROR on load the function mkl_blas_dpotrf_u_small
Thank you for interest in my e-mail,i used this command and i have linux-vdso.so.1 = (0x7fff4c565000) libmkl_lapack.so = /home/sufyan2020/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_lapack.so (0x2b4cad5bc000) libmkl_intel_lp64.so = /home/sufyan2020/intel/composerxe-2011.4.191/mkl/lib/intel64/libmkl_intel_lp64.so (0x2b4cae211000) libmkl_intel_thread.so = /home/sufyan2020/intel/composerxe-2011.4.191/mkl/lib/intel64/libmkl_intel_thread.so (0x2b4cae9ef000) libmkl_core.so = /home/sufyan2020/intel/composerxe-2011.4.191/mkl/lib/intel64/libmkl_core.so (0x2b4cafc78000) libpthread.so.0 = /lib64/libpthread.so.0 (0x2b4cb0c9c000) libguide.so = /home/sufyan2020/intel/Compiler/11.1/064/lib/intel64/libguide.so (0x2b4cb0eb9000) libm.so.6 = /lib64/libm.so.6 (0x2b4cb105e000) libiomp5.so = /home/sufyan2020/intel/composerxe-2011.4.191/compiler/lib/intel64/libiomp5.so (0x2b4cb12b3000) libdl.so.2 = /lib64/libdl.so.2 (0x2b4cb14a2000) libc.so.6 = /lib64/libc.so.6 (0x2b4cb16a6000) libgcc_s.so.1 = /lib64/libgcc_s.so.1 (0x2b4cb1a01000) /lib64/ld-linux-x86-64.so.2 (0x2b4cad39d000) but i do not find the problem?? thanks for your helps sufyan naji 2011/11/10 Laurence Marks L-marks at northwestern.edu For something like this it is ALWAYS a good idea to put the error into a google search, e.g. search on MKL FATAL ERROR on load the function mkl_blas_dpotrf_u_small This does not bring up an exact match, but the link http://software.intel.com/en-us/forums/showthread.php?t=61978 looks useful. This suggests that you have something wrong with how the mkl libraries have been linked in. Did you use -istatic which will force them to be static linked, and do you have LD_LIBRARY_PATH setup right and exported? A useful command is ldd, e.g. ldd /home/sufyan2020/WIENROOT/lapw1 This will show you the shared libraries that lapw1 is expecting to find, and will say if they are not available. This should get you started on some debugging of the problem. 2011/11/10 sufyan sufeer03 at gmail.com: Dears users, i am new user in wien2k community and i need your help i run my case with the version 11.1 but i have using WIEN2k_11.1 (Release 5/4/2011) in /home/sufyan2020/WIENROOT start (Thu Nov 10 12:58:20 WET 2011) with lapw0 (40/99 to go) cycle 1 (Thu Nov 10 12:58:20 WET 2011) (40/99 to go) lapw0 (12:58:20) 8.292u 0.108s 0:08.40 99.8%0+0k 0+3720io 0pf+0w lapw1 -up(12:58:29) MKL FATAL ERROR on load the function mkl_blas_dpotrf_u_small 0.820u 0.036s 0:01.01 84.1%0+0k 0+1216io 0pf+0w error: command /home/sufyan2020/WIENROOT/lapw1 uplapw1.def failed stop error Thank you for helps. Sincerely, sufyan Naji ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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 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/2010/7b369098/attachment.htm
[Wien] Error in PAIRHESS and Error in LAPW1
Dears users, i am new user in wien2k community and i need your help i run my case ZnO with the version 11.1 but LAWP1 runs i have these errors Error in PAIRHESS and Error in LAPW1 Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111026/302ef641/attachment.htm
[Wien] runsp_lapw -ec 0.0001 -cc 0.0001 -NI
Dear prof Blaha , Dear Wien2k users I have a problem and i need your help when i use Wien2k-11 with the exaple of TiC in userguid i have this*runsp_lapw -ec 0.0001 -cc 0.0001 -NI * thanks -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110524/3e503741/attachment.htm
[Wien] No rule to make target `complex
Dear prof Blaha , Dear Wien2k users I have a problem with the installation and i need your help i have thismake: *** No rule to make target `complex'. Stop.* *in compil.msg in the folder SCRSRC_lapw0 This is error or no thanks -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110518/631020c3/attachment.htm
[Wien] for the second time problem with w2webError - Failed to open file
Dear prof Blaha , Dear Wien2k users I have a problem with the instalition of w2web and i need your help first:i have this*make: *** No rule to make target `clean'. Stop. make: *** No targets. Stop *in compil.msg in the folder SCR_w2web and sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web w2web failed to bind port 7890 - port already in use! You may want to try w2web -p portnumber sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web -p 8890 w2web failed to bind port 8890 - port already in use! You may want to try w2web -p portnumber sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web -p 8880 w2web server started, now point your web browser to http://sufyan:8880 sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ , after that when i point my web browser to http://sufyan:8880 . but i have this Error - Failed to open file i.have changed the port much more ,but i have this problem plus information the system of pc :lunix kubuntu 8.02 web browser fire fox wien2k 09 thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110513/64270bc7/attachment.htm
[Wien] problem with w2webError - Failed to open file
Dear users, I have a problem with the instalition of w2web and i need your help sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web w2web failed to bind port 7890 - port already in use! You may want to try w2web -p portnumber sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web -p 8890 w2web failed to bind port 8890 - port already in use! You may want to try w2web -p portnumber sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ ./w2web -p 8880 w2web server started, now point your web browser to http://sufyan:8880 sufyan2020 at sufyan:~/WIEN2k/SRC_w2web/bin$ , after that when i point my web browser to http://sufyan:8880 . i have this Error - Failed to open file thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101210/4fba3c27/attachment.htm
