[Wien] LaCo03 and Exact-exchange and Hybrid functionals for correlated electrons; and so problem
Hi Wien2k community, I am using wien2k version WIEN2k_11.1 (Release 5/4/2011) with ifort+ mkl in Intel composer 2011.4.191 XE on ubuntu 10.04 LTS running on Intel core i7-2600. I am running LaCo03 spin polarized calculation with different exchange-correlation potentials in order to find optimal with respect to the gap that is known to be narrow (approxim 0.5-0.7eV). I also want to add hybrid functional and according to the user guide 4.5.7 I add case.ineece with different alfa. struct file; - Title R LATTICE,NONEQUIV.ATOMS: 3167_R-3c MODE OF CALC=RELA unit=ang 10.244834 10.244834 24.538941 90.00 90.00120.00 ATOM -1: X=0.2500 Y=0.2500 Z=0.2500 MULT= 2 ISPLIT= 4 -1: X=0.7500 Y=0.7500 Z=0.7500 La NPT= 781 R0=0.1000 RMT=2. Z: 57.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0. Z=0. MULT= 2 ISPLIT= 4 -2: X=0.5000 Y=0.5000 Z=0.5000 Co NPT= 781 R0=0.5000 RMT=2. Z: 27.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.80220002 Y=0.6978 Z=0.2500 MULT= 6 ISPLIT= 8 -3: X=0.19779998 Y=0.3022 Z=0.7500 -3: X=0.6978 Y=0.2500 Z=0.80220002 -3: X=0.3022 Y=0.7500 Z=0.19779998 -3: X=0.2500 Y=0.80220002 Z=0.6978 -3: X=0.7500 Y=0.19779998 Z=0.3022 O NPT= 781 R0=0.0001 RMT=1.5000 Z: 8.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 0 0-1 0. -1 0 0 0. 0-1 0 0. 2 0-1 0 0. 0 0-1 0. -1 0 0 0. 3 0 1 0 0. 0 0 1 0. 1 0 0 0. 4 0 0 1 0. 1 0 0 0. 0 1 0 0. 5 1 0 0 0. 0 1 0 0. 0 0 1 0. 6 0 0-1 0.5000 0-1 0 0.5000 -1 0 0 0.5000 7 0 0 1 0.5000 0 1 0 0.5000 1 0 0 0.5000 8 -1 0 0 0.5000 0 0-1 0.5000 0-1 0 0.5000 9 0-1 0 0.5000 -1 0 0 0.5000 0 0-1 0.5000 10 0 1 0 0.5000 1 0 0 0.5000 0 0 1 0.5000 11 1 0 0 0.5000 0 0 1 0.5000 0 1 0 0.5000 12 end of file-- case.ineece -- -8.0 2 emin natom 1 1 2 iatom nlorb lorb 2 1 2 iatom nlorb lorb HYBR HYBR / EECE mode 0.1-0.6 amount of exact exchange -end of file- As a result I calculated different DOS and I see no differences... band gap is not seen-it comes out to be a metal with different exchange-correlation potentials and hybrid functional with different alfa (0.1 and 0.6). May be somebody has an experience and can suggest something. In addition I want to add spin orbit calculations. When performing x symmetso -up command I got following error (without SO I do not get this error). ERROR: negative position in rstruc. Please report 0.1u 0.1s 0:00.23 104.3% 0+0k 0+8800io 0pf+0w I already did changes in code and recompiled as recommended here ; http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014618.html. How should I treat this error? THANKS FOR REPLY IN ADVANCE Dima Vingurt -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110724/b78ca238/attachment.htm
[Wien] Extraction data from bandstructure
Dear wien2k users, Can somebody explain how to find E(k) dependence, i.e. E for different k in, let say, (100) direction in BZ from the output of spaghetti. Thanks in advance. D.Vingurt. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080730/971e8169/attachment.html
[Wien] Energy gap in PbTe
Dear wien2k users, I am performing calculations of the energy gap in PbTe. Even with spin-orbit coupling this gap comes out of the order 0.7 eV instead of 0.2eV. Do somebody have any experience and can provide me with suggestions or recommendations how to perform calculations to obtain correct result? Dima V. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080519/ebeb53c7/attachment.html
[Wien] Problem with function optimize.
Thank u for your answers, they were very helpful. Dima V. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080519/74cdf929/attachment.html
[Wien] Lapw1 error
Dear Wein2k Users: I am installing Wien version 8 on a machine: Intel Core 2 Dou Proc with Intel motherboard with operating system openSuse 10.3 x86-64, Intel Fortran compiler (ifort)10.1.008 and Intel math Kernel lib 10.0.1.014. I am finished compiling without errors, but when I started to run TiC (example) I got following error: --- LAPW0 END *** glibc detected *** /home/devil/WIEN2k_08/lapw1: double free or corruption (!prev): 0x010a5ed0 *** === Backtrace: = /lib64/libc.so.6[0x2ac91912e21d] /lib64/libc.so.6(cfree+0x76)[0x2ac91912ff76] /home/devil/WIEN2k_08/lapw1[0x9c5801] /home/devil/WIEN2k_08/lapw1[0x46eb82] /home/devil/WIEN2k_08/lapw1[0x418b79] /home/devil/WIEN2k_08/lapw1[0x448441] /home/devil/WIEN2k_08/lapw1(realloc+0x1aa)[0x40c322] /lib64/libc.so.6(__libc_start_main+0xf4)[0x2ac9190ddb54] /home/devil/WIEN2k_08/lapw1(realloc+0xf1)[0x40c269] === Memory map: 0040-00abe000 r-xp 08:03 999719 /home/devil/WIEN2k_08/lapw1 00cbe000-00cbf000 r-xp 006be000 08:03 999719 /home/devil/WIEN2k_08/lapw1 00cbf000-00cdb000 rwxp 006bf000 08:03 999719 /home/devil/WIEN2k_08/lapw1 00cdb000-01554000 rwxp 00cdb000 00:00 0 [heap] 4000-40001000 ---p 4000 00:00 0 40001000-40011000 rwxp 40001000 00:00 0 40011000-40012000 ---p 40011000 00:00 0 40012000-4040a000 rwxp 40012000 00:00 0 2c00-2c321000 rwxp 2c00 00:00 0 2c321000-2aaab000 ---p 2c321000 00:00 0 2ac9188cd000-2ac9188e9000 r-xp 08:02 6033890 /lib64/ld-2.6.1.so 2ac9188e9000-2ac9188ea000 rwxp 2ac9188e9000 00:00 0 2ac918904000-2ac918a75000 rwxp 2ac918904000 00:00 0 2ac918ae8000-2ac918aea000 rwxp 0001b000 08:02 6033890 /lib64/ld-2.6.1.so 2ac918aea000-2ac918aff000 r-xp 08:02 6033923 /lib64/libpthread-2.6.1.so 2ac918aff000-2ac918cff000 ---p 00015000 08:02 6033923 /lib64/libpthread-2.6.1.so 2ac918cff000-2ac918d01000 rwxp 00015000 08:02 6033923 /lib64/libpthread-2.6.1.so 2ac918d01000-2ac918d05000 rwxp 2ac918d01000 00:00 0 2ac918d05000-2ac918d62000 r-xp 08:02 4435079 /opt/intel/fce/10.1.008/lib/libguide.so 2ac918d62000-2ac918e61000 ---p 0005d000 08:02 4435079 /opt/intel/fce/10.1.008/lib/libguide.so 2ac918e61000-2ac918e66000 rwxp 0005c000 08:02 4435079 /opt/intel/fce/10.1.008/lib/libguide.so 2ac918e66000-2ac918e6c000 rwxp 2ac918e66000 00:00 0 2ac918e6c000-2ac918ebe000 r-xp 08:02 6033905 /lib64/libm-2.6.1.so 2ac918ebe000-2ac9190bd000 ---p 00052000 08:02 6033905 /lib64/libm-2.6.1.so 2ac9190bd000-2ac9190bf000 rwxp 00051000 08:02 6033905 /lib64/libm-2.6.1.so 2ac9190bf000-2ac9190c rwxp 2ac9190bf000 00:00 0 2ac9190c-2ac9191fc000 r-xp 08:02 6033897 /lib64/libc-2.6.1.so 2ac9191fc000-2ac9193fc000 ---p 0013c000 08:02 6033897 /lib64/libc-2.6.1.so 2ac9193fc000-2ac9193ff000 r-xp 0013c000 08:02 6033897 /lib64/libc-2.6.1.so 2ac9193ff000-2ac919401000 rwxp 0013f000 08:02 6033897 /lib64/libc-2.6.1.so 2ac919401000-2ac919406000 rwxp 2ac919401000 00:00 0 2ac919406000-2ac919413000 r-xp 08:02 6033975 /lib64/libgcc_s.so.1 2ac919413000-2ac919612000 ---p d000 08:02 6033975 /lib64/libgcc_s.so.1 2ac919612000-2ac919614000 rwxp c000 08:02 6033975 /lib64/libgcc_s.so.1 2ac919614000-2ac919616000 r-xp 08:02 6033903 /lib64/libdl-2.6.1.so 2ac919616000-2ac919816000 ---p 2000 08:02 6033903 /lib64/libdl-2.6.1.so 2ac919816000-2ac919818000 rwxp 2000 08:02 6033903 /lib64/libdl-2.6.1.so 2ac919818000-2ac91981a000 rwxp 2ac919818000 00:00 0 7fff921b6000-7fff921dd000 rwxp 7fff921b6000 00:00 0 [stack] ff60-ff601000 r-xp 00:00 0 [vdso] stop error -- any suggestions? D.Vingurt -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080213/85cf2b0e/attachment.html
