Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha and wien2k users, I already wrote in my previous mails regarding optic problem is solved. Now optic is running and without xmcd option it gives me Re and Im matrix elements in case.symmat* . However, optic program somehow is not reading the XMCD line and not writing case.symmatup and case.summatdn when I used the line XMCD 1 L23. Here is the case.inop file - 9 1 -6.0 5.2 84 XMCD 1 L23 2 1 7 -- Program ran well as you can see. emin,emax,nbvalmax -6.005.20 999 XMCD selected for atom 1 L23 LSO= T OPTIC END 13.284u 0.128s 0:13.60 98.5% 0+0k 0+2632io 0pf+0w --- I would like to ask if anybody knows whether I need to change somewhere in the program so that it reads XMCD line in case.inop and writes output to case.symmatup/dn. Thanks in advance. Santu Baidya On 18 May 2015 at 19:36, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: I have changed the docu in the UG and do not recommend anymore usage of runsp -e lcore. Instead the actual necessry sequence of lapw1 -up/dn, lapwso -up, lapw2 -so -fermi -up/dn and lcore -up/dn is specified. On 05/18/2015 03:28 PM, Gavin Abo wrote: In the runsp_lapw script of WIEN2k 14.2, there is: lcore: ... total_execlcore -up #line 738 ... total_execlcore -dn #line 742 Since total_exec calls teststop when lcore -up finishes, I think it never continues with lcore -dn. Any ideas on how to best fix it so that x lcore -dn does not have to be executed manually? On 5/18/2015 5:50 AM, Peter Blaha wrote: If you look into your own log file, you can see that (runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore Fri May 15 09:57:51 CEST 2015 (x) lapw1 -up -c Fri May 15 09:58:48 CEST 2015 (x) lapw1 -dn -c Fri May 15 09:59:47 CEST 2015 (x) lapwso -up -orb -c Fri May 15 10:00:37 CEST 2015 (x) lapw2 -up -c -so Fri May 15 10:01:05 CEST 2015 (x) lapw2 -dn -c -so Fri May 15 10:01:35 CEST 2015 (x) lapwdm -up -c -so Fri May 15 10:01:39 CEST 2015 (x) lcore -up Fri May 15 10:02:08 CEST 2015 (x) kgen -so runs lcore only for -up so execute: x lcore -dn On 05/18/2015 09:42 AM, Santu Baidya wrote: Dear Prof. Blaha, Thank you for your suggestions. I just checked with IPRINT=1 in case.inc and run the command : runsp_lapw -c -orb -so -dm -s lapw1 -e lcore I see only case.corewfup is written like: 5 core states for this atom CORE STATES = 1S CORE ENERGY= -556.944185523 Ry 1.566175859332E-02 1.587299056058E-02 1.608706725090E-02 1.630402685993E-02 1.652390809300E-02 1.674675007382E-02 1.697259231350E-02 1.720147549682E-02 1.743344019798E-02 1.766852787682E-02 1.790678041154E-02 1.814824025932E-02 1.839295044917E-02 1.864095457937E-02 1.889229682973E-02 1.914702196809E-02 1.940517535835E-02 1.966680296810E-02 1.993195137666E-02 2.020066778307E-02 2.04731416E-02 2.074899653284E-02 2.102870644637E-02 2.131217951484E-02 so on. But in case.corewfdn there is no such information, only written 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic ...it shows the error forrtl: severe (64): input conversion error, unit 36, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn Image PCRoutine LineSource opticc 004E9ABD Unknown Unknown Unknown opticc 004E85C5 Unknown Unknown Unknown opticc 00492599 Unknown Unknown Unknown opticc 00451DCA Unknown Unknown Unknown opticc 004515C0 Unknown Unknown Unknown opticc 0047126B Unknown Unknown Unknown opticc 0046E60E Unknown Unknown Unknown opticc 0043BEFA cor_mat_ 220 sph-UPcor_tmp.f opticc 0041D3A5 MAIN__ 460 opmain.f opticc 004036AC Unknown Unknown Unknown libc.so.6 2B34A030CC36 Unknown Unknown Unknown opticc 00403589 Unknown Unknown Unknown [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 10693 As if it can not read case.corewfdn. Is there anything that I should do to case.inc for up and down separately though I see only one case.inc and case.inc_st files. There is a case.incup file with no data. Thanking you , Santu Baidya
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
It looks like it is reading the XMCD line in case.inop just fine, because I see XMCD selected for atom 1 L23 in the output below for x optic. As it says in section 8.17 OPTIC (calculating optical properties) of the WIEN2k 14.2 usersguide on page 164, the matrix elements for XMCD are written to case.symmat1up and case.symmat2up. On 6/5/2015 3:01 AM, Santu Baidya wrote: Dear Prof. Blaha and wien2k users, I already wrote in my previous mails regarding optic problem is solved. Now optic is running and without xmcd option it gives me Re and Im matrix elements in case.symmat* . However, optic program somehow is not reading the XMCD line and not writing case.symmatup and case.summatdn when I used the line XMCD 1 L23. Here is the case.inop file - 9 1 -6.0 5.2 84 XMCD 1 L23 2 1 7 -- Program ran well as you can see. emin,emax,nbvalmax -6.00 5.20 999 XMCD selected for atom 1 L23 LSO= T OPTIC END 13.284u 0.128s 0:13.60 98.5%0+0k 0+2632io 0pf+0w --- I would like to ask if anybody knows whether I need to change somewhere in the program so that it reads XMCD line in case.inop and writes output to case.symmatup/dn. Thanks in advance. Santu Baidya ___ 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] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha, Thank you very much Prof. now it works. I did manually x lcore -dn and now optic run. Thank you very much for your help. Thanking you and with regards, Santu Baidya On 18 May 2015 at 17:20, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: If you look into your own log file, you can see that (runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore Fri May 15 09:57:51 CEST 2015 (x) lapw1 -up -c Fri May 15 09:58:48 CEST 2015 (x) lapw1 -dn -c Fri May 15 09:59:47 CEST 2015 (x) lapwso -up -orb -c Fri May 15 10:00:37 CEST 2015 (x) lapw2 -up -c -so Fri May 15 10:01:05 CEST 2015 (x) lapw2 -dn -c -so Fri May 15 10:01:35 CEST 2015 (x) lapwdm -up -c -so Fri May 15 10:01:39 CEST 2015 (x) lcore -up Fri May 15 10:02:08 CEST 2015 (x) kgen -so runs lcore only for -up so execute: x lcore -dn On 05/18/2015 09:42 AM, Santu Baidya wrote: Dear Prof. Blaha, Thank you for your suggestions. I just checked with IPRINT=1 in case.inc and run the command : runsp_lapw -c -orb -so -dm -s lapw1 -e lcore I see only case.corewfup is written like: 5 core states for this atom CORE STATES = 1S CORE ENERGY= -556.944185523 Ry 1.566175859332E-02 1.587299056058E-02 1.608706725090E-02 1.630402685993E-02 1.652390809300E-02 1.674675007382E-02 1.697259231350E-02 1.720147549682E-02 1.743344019798E-02 1.766852787682E-02 1.790678041154E-02 1.814824025932E-02 1.839295044917E-02 1.864095457937E-02 1.889229682973E-02 1.914702196809E-02 1.940517535835E-02 1.966680296810E-02 1.993195137666E-02 2.020066778307E-02 2.04731416E-02 2.074899653284E-02 2.102870644637E-02 2.131217951484E-02 so on. But in case.corewfdn there is no such information, only written 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic ...it shows the error forrtl: severe (64): input conversion error, unit 36, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn Image PCRoutineLineSource opticc 004E9ABD Unknown Unknown Unknown opticc 004E85C5 Unknown Unknown Unknown opticc 00492599 Unknown Unknown Unknown opticc 00451DCA Unknown Unknown Unknown opticc 004515C0 Unknown Unknown Unknown opticc 0047126B Unknown Unknown Unknown opticc 0046E60E Unknown Unknown Unknown opticc 0043BEFA cor_mat_ 220 sph-UPcor_tmp.f opticc 0041D3A5 MAIN__460 opmain.f opticc 004036AC Unknown Unknown Unknown libc.so.6 2B34A030CC36 Unknown Unknown Unknown opticc 00403589 Unknown Unknown Unknown [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 10693 As if it can not read case.corewfdn. Is there anything that I should do to case.inc for up and down separately though I see only one case.inc and case.inc_st files. There is a case.incup file with no data. Thanking you , Santu Baidya On 18 May 2015 at 12:33, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Did you set IPRINT=1 in case.inc (and rerun lcore) ?? Check the content of the file CoO.corewfup --- forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 tel:%2B43-1-58801-165300 FAX: +43-1-58801-165982 tel:%2B43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at mailto:bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
In the runsp_lapw script of WIEN2k 14.2, there is: lcore: ... total_execlcore -up #line 738 ... total_execlcore -dn #line 742 Since total_exec calls teststop when lcore -up finishes, I think it never continues with lcore -dn. Any ideas on how to best fix it so that x lcore -dn does not have to be executed manually? On 5/18/2015 5:50 AM, Peter Blaha wrote: If you look into your own log file, you can see that (runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore Fri May 15 09:57:51 CEST 2015 (x) lapw1 -up -c Fri May 15 09:58:48 CEST 2015 (x) lapw1 -dn -c Fri May 15 09:59:47 CEST 2015 (x) lapwso -up -orb -c Fri May 15 10:00:37 CEST 2015 (x) lapw2 -up -c -so Fri May 15 10:01:05 CEST 2015 (x) lapw2 -dn -c -so Fri May 15 10:01:35 CEST 2015 (x) lapwdm -up -c -so Fri May 15 10:01:39 CEST 2015 (x) lcore -up Fri May 15 10:02:08 CEST 2015 (x) kgen -so runs lcore only for -up so execute: x lcore -dn On 05/18/2015 09:42 AM, Santu Baidya wrote: Dear Prof. Blaha, Thank you for your suggestions. I just checked with IPRINT=1 in case.inc and run the command : runsp_lapw -c -orb -so -dm -s lapw1 -e lcore I see only case.corewfup is written like: 5 core states for this atom CORE STATES = 1S CORE ENERGY= -556.944185523 Ry 1.566175859332E-02 1.587299056058E-02 1.608706725090E-02 1.630402685993E-02 1.652390809300E-02 1.674675007382E-02 1.697259231350E-02 1.720147549682E-02 1.743344019798E-02 1.766852787682E-02 1.790678041154E-02 1.814824025932E-02 1.839295044917E-02 1.864095457937E-02 1.889229682973E-02 1.914702196809E-02 1.940517535835E-02 1.966680296810E-02 1.993195137666E-02 2.020066778307E-02 2.04731416E-02 2.074899653284E-02 2.102870644637E-02 2.131217951484E-02 so on. But in case.corewfdn there is no such information, only written 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic ...it shows the error forrtl: severe (64): input conversion error, unit 36, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn Image PCRoutine LineSource opticc 004E9ABD Unknown Unknown Unknown opticc 004E85C5 Unknown Unknown Unknown opticc 00492599 Unknown Unknown Unknown opticc 00451DCA Unknown Unknown Unknown opticc 004515C0 Unknown Unknown Unknown opticc 0047126B Unknown Unknown Unknown opticc 0046E60E Unknown Unknown Unknown opticc 0043BEFA cor_mat_ 220 sph-UPcor_tmp.f opticc 0041D3A5 MAIN__ 460 opmain.f opticc 004036AC Unknown Unknown Unknown libc.so.6 2B34A030CC36 Unknown Unknown Unknown opticc 00403589 Unknown Unknown Unknown [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 10693 As if it can not read case.corewfdn. Is there anything that I should do to case.inc for up and down separately though I see only one case.inc and case.inc_st files. There is a case.incup file with no data. Thanking you , Santu Baidya On 18 May 2015 at 12:33, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Did you set IPRINT=1 in case.inc (and rerun lcore) ?? Check the content of the file CoO.corewfup --- forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 tel:%2B43-1-58801-165300 FAX: +43-1-58801-165982 tel:%2B43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at mailto:bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] Wien2k OPTIC crashing for XMCD calculation
I have changed the docu in the UG and do not recommend anymore usage of runsp -e lcore. Instead the actual necessry sequence of lapw1 -up/dn, lapwso -up, lapw2 -so -fermi -up/dn and lcore -up/dn is specified. On 05/18/2015 03:28 PM, Gavin Abo wrote: In the runsp_lapw script of WIEN2k 14.2, there is: lcore: ... total_execlcore -up #line 738 ... total_execlcore -dn #line 742 Since total_exec calls teststop when lcore -up finishes, I think it never continues with lcore -dn. Any ideas on how to best fix it so that x lcore -dn does not have to be executed manually? On 5/18/2015 5:50 AM, Peter Blaha wrote: If you look into your own log file, you can see that (runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore Fri May 15 09:57:51 CEST 2015 (x) lapw1 -up -c Fri May 15 09:58:48 CEST 2015 (x) lapw1 -dn -c Fri May 15 09:59:47 CEST 2015 (x) lapwso -up -orb -c Fri May 15 10:00:37 CEST 2015 (x) lapw2 -up -c -so Fri May 15 10:01:05 CEST 2015 (x) lapw2 -dn -c -so Fri May 15 10:01:35 CEST 2015 (x) lapwdm -up -c -so Fri May 15 10:01:39 CEST 2015 (x) lcore -up Fri May 15 10:02:08 CEST 2015 (x) kgen -so runs lcore only for -up so execute: x lcore -dn On 05/18/2015 09:42 AM, Santu Baidya wrote: Dear Prof. Blaha, Thank you for your suggestions. I just checked with IPRINT=1 in case.inc and run the command : runsp_lapw -c -orb -so -dm -s lapw1 -e lcore I see only case.corewfup is written like: 5 core states for this atom CORE STATES = 1S CORE ENERGY= -556.944185523 Ry 1.566175859332E-02 1.587299056058E-02 1.608706725090E-02 1.630402685993E-02 1.652390809300E-02 1.674675007382E-02 1.697259231350E-02 1.720147549682E-02 1.743344019798E-02 1.766852787682E-02 1.790678041154E-02 1.814824025932E-02 1.839295044917E-02 1.864095457937E-02 1.889229682973E-02 1.914702196809E-02 1.940517535835E-02 1.966680296810E-02 1.993195137666E-02 2.020066778307E-02 2.04731416E-02 2.074899653284E-02 2.102870644637E-02 2.131217951484E-02 so on. But in case.corewfdn there is no such information, only written 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic ...it shows the error forrtl: severe (64): input conversion error, unit 36, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn Image PCRoutine LineSource opticc 004E9ABD Unknown Unknown Unknown opticc 004E85C5 Unknown Unknown Unknown opticc 00492599 Unknown Unknown Unknown opticc 00451DCA Unknown Unknown Unknown opticc 004515C0 Unknown Unknown Unknown opticc 0047126B Unknown Unknown Unknown opticc 0046E60E Unknown Unknown Unknown opticc 0043BEFA cor_mat_ 220 sph-UPcor_tmp.f opticc 0041D3A5 MAIN__ 460 opmain.f opticc 004036AC Unknown Unknown Unknown libc.so.6 2B34A030CC36 Unknown Unknown Unknown opticc 00403589 Unknown Unknown Unknown [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 10693 As if it can not read case.corewfdn. Is there anything that I should do to case.inc for up and down separately though I see only one case.inc and case.inc_st files. There is a case.incup file with no data. Thanking you , Santu Baidya On 18 May 2015 at 12:33, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Did you set IPRINT=1 in case.inc (and rerun lcore) ?? Check the content of the file CoO.corewfup --- forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 tel:%2B43-1-58801-165300 FAX: +43-1-58801-165982 tel:%2B43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at mailto:bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Did you set IPRINT=1 in case.inc (and rerun lcore) ?? Check the content of the file CoO.corewfup --- forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup -- 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha, Thank you for your suggestions. I just checked with IPRINT=1 in case.inc and run the command : runsp_lapw -c -orb -so -dm -s lapw1 -e lcore I see only case.corewfup is written like: 5 core states for this atom CORE STATES = 1S CORE ENERGY= -556.944185523 Ry 1.566175859332E-02 1.587299056058E-02 1.608706725090E-02 1.630402685993E-02 1.652390809300E-02 1.674675007382E-02 1.697259231350E-02 1.720147549682E-02 1.743344019798E-02 1.766852787682E-02 1.790678041154E-02 1.814824025932E-02 1.839295044917E-02 1.864095457937E-02 1.889229682973E-02 1.914702196809E-02 1.940517535835E-02 1.966680296810E-02 1.993195137666E-02 2.020066778307E-02 2.04731416E-02 2.074899653284E-02 2.102870644637E-02 2.131217951484E-02 so on. But in case.corewfdn there is no such information, only written 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic ...it shows the error forrtl: severe (64): input conversion error, unit 36, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn Image PCRoutineLineSource opticc 004E9ABD Unknown Unknown Unknown opticc 004E85C5 Unknown Unknown Unknown opticc 00492599 Unknown Unknown Unknown opticc 00451DCA Unknown Unknown Unknown opticc 004515C0 Unknown Unknown Unknown opticc 0047126B Unknown Unknown Unknown opticc 0046E60E Unknown Unknown Unknown opticc 0043BEFA cor_mat_ 220 sph-UPcor_tmp.f opticc 0041D3A5 MAIN__460 opmain.f opticc 004036AC Unknown Unknown Unknown libc.so.6 2B34A030CC36 Unknown Unknown Unknown opticc 00403589 Unknown Unknown Unknown [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 10693 As if it can not read case.corewfdn. Is there anything that I should do to case.inc for up and down separately though I see only one case.inc and case.inc_st files. There is a case.incup file with no data. Thanking you , Santu Baidya On 18 May 2015 at 12:33, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Did you set IPRINT=1 in case.inc (and rerun lcore) ?? Check the content of the file CoO.corewfup --- forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup -- 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
If you look into your own log file, you can see that (runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore Fri May 15 09:57:51 CEST 2015 (x) lapw1 -up -c Fri May 15 09:58:48 CEST 2015 (x) lapw1 -dn -c Fri May 15 09:59:47 CEST 2015 (x) lapwso -up -orb -c Fri May 15 10:00:37 CEST 2015 (x) lapw2 -up -c -so Fri May 15 10:01:05 CEST 2015 (x) lapw2 -dn -c -so Fri May 15 10:01:35 CEST 2015 (x) lapwdm -up -c -so Fri May 15 10:01:39 CEST 2015 (x) lcore -up Fri May 15 10:02:08 CEST 2015 (x) kgen -so runs lcore only for -up so execute: x lcore -dn On 05/18/2015 09:42 AM, Santu Baidya wrote: Dear Prof. Blaha, Thank you for your suggestions. I just checked with IPRINT=1 in case.inc and run the command : runsp_lapw -c -orb -so -dm -s lapw1 -e lcore I see only case.corewfup is written like: 5 core states for this atom CORE STATES = 1S CORE ENERGY= -556.944185523 Ry 1.566175859332E-02 1.587299056058E-02 1.608706725090E-02 1.630402685993E-02 1.652390809300E-02 1.674675007382E-02 1.697259231350E-02 1.720147549682E-02 1.743344019798E-02 1.766852787682E-02 1.790678041154E-02 1.814824025932E-02 1.839295044917E-02 1.864095457937E-02 1.889229682973E-02 1.914702196809E-02 1.940517535835E-02 1.966680296810E-02 1.993195137666E-02 2.020066778307E-02 2.04731416E-02 2.074899653284E-02 2.102870644637E-02 2.131217951484E-02 so on. But in case.corewfdn there is no such information, only written 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom 5 core states for this atom 5 core states for this atom 1 core states for this atom 1 core states for this atom After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic ...it shows the error forrtl: severe (64): input conversion error, unit 36, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn Image PCRoutineLineSource opticc 004E9ABD Unknown Unknown Unknown opticc 004E85C5 Unknown Unknown Unknown opticc 00492599 Unknown Unknown Unknown opticc 00451DCA Unknown Unknown Unknown opticc 004515C0 Unknown Unknown Unknown opticc 0047126B Unknown Unknown Unknown opticc 0046E60E Unknown Unknown Unknown opticc 0043BEFA cor_mat_ 220 sph-UPcor_tmp.f opticc 0041D3A5 MAIN__460 opmain.f opticc 004036AC Unknown Unknown Unknown libc.so.6 2B34A030CC36 Unknown Unknown Unknown opticc 00403589 Unknown Unknown Unknown [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 10693 As if it can not read case.corewfdn. Is there anything that I should do to case.inc for up and down separately though I see only one case.inc and case.inc_st files. There is a case.incup file with no data. Thanking you , Santu Baidya On 18 May 2015 at 12:33, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Did you set IPRINT=1 in case.inc (and rerun lcore) ?? Check the content of the file CoO.corewfup --- forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 tel:%2B43-1-58801-165300 FAX: +43-1-58801-165982 tel:%2B43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at mailto:bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 -- P.Blaha
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,* Thank you for your suggestions. As you see from my previous mail I first did GGA+U+SO calculation for XMCD of Co L23 edge. It did not work and I moved to GGA+U cal. I first did scf calculation under GGA+U+SO. then ran these commands as i see from forum. a) runsp -so -dm -orb -c -s lapw1 -e lcore b) x kgen -so (for dense grid) c) x lapw1 -up/dn -orb -p(for eigenvalues) d) Edit case.inop with xtra line XMCD 1 L23 as it is first atom e) x optic -so -up Then the problem comes with error... running OPTIC in parallel mode [1] 24537 forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup Image PCRoutineLineSource opticc 004E9ABD Unknown Unknown Unknown opticc 004E85C5 Unknown Unknown Unknown opticc 00492599 Unknown Unknown Unknown opticc 00451DCA Unknown Unknown Unknown opticc 004515C0 Unknown Unknown Unknown opticc 0047126B Unknown Unknown Unknown opticc 0046E60E Unknown Unknown Unknown opticc 0043BEFA cor_mat_ 220 sph-UPcor_tmp.f opticc 0041D3A5 MAIN__460 opmain.f opticc 004036AC Unknown Unknown Unknown libc.so.6 2AF40916AC36 Unknown Unknown Unknown opticc 00403589 Unknown Unknown Unknown [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 24543 OPTIC - ERROR [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... ** OPTIC crashed! 0.036u 0.024s 0:05.26 0.9% 0+0k 0+1016io 0pf+0w error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def failed That is why I moved to normal GGA+U calculation and got again problem in optic and posted in forum. I would like to mention here when I did not add line XMCD 1 L23 in case.inop optic program ran without any problem. So please suggest me to know the problem here and solve it. Thankin you, Santu Baidya On 15 May 2015 at 11:59, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: You need spin-orbit coupling for xmcd Am 14.05.2015 um 20:58 schrieb Santu Baidya: Dear Prof. Blaha and Wien2k users, I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct file. The did normal GGA+U spin polarized calculation using runsp_lapw -orb -p. Then I ran few commands as mentioned in userguide and wien2k forum: 1) x kgen -p (for denser grid) 2) x lapw1 -orb -up/dn -p (for eigenvalue calculations) 3) x lapw2 -fermi -up/dn -p (for fermi energy calculation) 4) editing case.inop file with additional line XMCD 1 L23 5) x optic -orb -up -p Before optic it ran very well. But after running optic it crashes with error: running OPTIC in parallel mode [1] 13265 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13273 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13281 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13289 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13295 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... ** OPTIC crashed! 0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def failed After looking into other such error in wen2k forum I do not find its solution which led me to report it in the forum and asking for solution if known. My system has only 8 atoms which is not big. So why should it crash Even I tried in GGA+U+SO calculation I got same problem which led me to do normal GGA+U calculation for trial. But it gives me same optic crash. I would like to request you to help me to solve this problem in running optic program. Is wien2k optic program is unstable for XMCD calculation ?! Thanking you in advance, Santu Baidya University of Duisburg Germany ___ 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 -- - Peter
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
You need spin-orbit coupling for xmcd Am 14.05.2015 um 20:58 schrieb Santu Baidya: Dear Prof. Blaha and Wien2k users, I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct file. The did normal GGA+U spin polarized calculation using runsp_lapw -orb -p. Then I ran few commands as mentioned in userguide and wien2k forum: 1) x kgen -p (for denser grid) 2) x lapw1 -orb -up/dn -p (for eigenvalue calculations) 3) x lapw2 -fermi -up/dn -p (for fermi energy calculation) 4) editing case.inop file with additional line XMCD 1 L23 5) x optic -orb -up -p Before optic it ran very well. But after running optic it crashes with error: running OPTIC in parallel mode [1] 13265 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13273 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13281 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13289 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13295 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... ** OPTIC crashed! 0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def failed After looking into other such error in wen2k forum I do not find its solution which led me to report it in the forum and asking for solution if known. My system has only 8 atoms which is not big. So why should it crash Even I tried in GGA+U+SO calculation I got same problem which led me to do normal GGA+U calculation for trial. But it gives me same optic crash. I would like to request you to help me to solve this problem in running optic program. Is wien2k optic program is unstable for XMCD calculation ?! Thanking you in advance, Santu Baidya University of Duisburg Germany ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] Wien2k OPTIC crashing for XMCD calculation
You cannot do XMCD without spin-orbit coupling. You NEVER added a line with lapwso in your description of what you actually did and also the lapw2 step (-fermi) is missing. Please check carefully the UG and previous posts on the EXACT sequence of commands. If this does not help, send us the EXACT list of commands you entered !! Am 15.05.2015 um 09:01 schrieb Santu Baidya: Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,* ** Thank you for your suggestions. As you see from my previous mail I first did GGA+U+SO calculation for XMCD of Co L23 edge. It did not work and I moved to GGA+U cal. I first did scf calculation under GGA+U+SO. then ran these commands as i see from forum. a) runsp -so -dm -orb -c -s lapw1 -e lcore b) x kgen -so (for dense grid) c) x lapw1 -up/dn -orb -p(for eigenvalues) d) Edit case.inop with xtra line XMCD 1 L23 as it is first atom e) x optic -so -up Then the problem comes with error... running OPTIC in parallel mode [1] 24537 forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup Image PCRoutineLineSource opticc 004E9ABD Unknown Unknown Unknown opticc 004E85C5 Unknown Unknown Unknown opticc 00492599 Unknown Unknown Unknown opticc 00451DCA Unknown Unknown Unknown opticc 004515C0 Unknown Unknown Unknown opticc 0047126B Unknown Unknown Unknown opticc 0046E60E Unknown Unknown Unknown opticc 0043BEFA cor_mat_ 220 sph-UPcor_tmp.f opticc 0041D3A5 MAIN__460 opmain.f opticc 004036AC Unknown Unknown Unknown libc.so.6 2AF40916AC36 Unknown Unknown Unknown opticc 00403589 Unknown Unknown Unknown [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 24543 OPTIC - ERROR [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... ** OPTIC crashed! 0.036u 0.024s 0:05.26 0.9%0+0k 0+1016io 0pf+0w error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def failed That is why I moved to normal GGA+U calculation and got again problem in optic and posted in forum. I would like to mention here when I did not add line XMCD 1 L23 in case.inop optic program ran without any problem. So please suggest me to know the problem here and solve it. Thankin you, Santu Baidya On 15 May 2015 at 11:59, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: You need spin-orbit coupling for xmcd Am 14.05.2015 um 20:58 schrieb Santu Baidya: Dear Prof. Blaha and Wien2k users, I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct file. The did normal GGA+U spin polarized calculation using runsp_lapw -orb -p. Then I ran few commands as mentioned in userguide and wien2k forum: 1) x kgen -p (for denser grid) 2) x lapw1 -orb -up/dn -p (for eigenvalue calculations) 3) x lapw2 -fermi -up/dn -p (for fermi energy calculation) 4) editing case.inop file with additional line XMCD 1 L23 5) x optic -orb -up -p Before optic it ran very well. But after running optic it crashes with error: running OPTIC in parallel mode [1] 13265 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13273 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13281 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13289 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13295 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... ** OPTIC crashed! 0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def failed After looking into other such error in wen2k forum I do not find its solution which led me to report it in the forum and asking for solution if known. My system has only 8 atoms which is not big. So why should it crash Even I tried
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Gavin Abo, Thank you for your suggestions. I shall try this and see if it can remove the error. Thanks again, Santu Baidya On 15 May 2015 at 20:33, Gavin Abo gs...@crimson.ua.edu wrote: An additional comment: I have seen that input conversion error before when IPRINT in case.inc was set to 1 for only some atoms. Setting IPRINT = 1 for all atoms in the case.inc file seemed to remove the error. On 5/15/2015 1:23 AM, Peter Blaha wrote: You cannot do XMCD without spin-orbit coupling. You NEVER added a line with lapwso in your description of what you actually did and also the lapw2 step (-fermi) is missing. Please check carefully the UG and previous posts on the EXACT sequence of commands. If this does not help, send us the EXACT list of commands you entered !! Am 15.05.2015 um 09:01 schrieb Santu Baidya: Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,* ** Thank you for your suggestions. As you see from my previous mail I first did GGA+U+SO calculation for XMCD of Co L23 edge. It did not work and I moved to GGA+U cal. I first did scf calculation under GGA+U+SO. then ran these commands as i see from forum. a) runsp -so -dm -orb -c -s lapw1 -e lcore b) x kgen -so (for dense grid) c) x lapw1 -up/dn -orb -p(for eigenvalues) d) Edit case.inop with xtra line XMCD 1 L23 as it is first atom e) x optic -so -up Then the problem comes with error... running OPTIC in parallel mode [1] 24537 forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup Image PCRoutine LineSource opticc 004E9ABD Unknown Unknown Unknown opticc 004E85C5 Unknown Unknown Unknown opticc 00492599 Unknown Unknown Unknown opticc 00451DCA Unknown Unknown Unknown opticc 004515C0 Unknown Unknown Unknown opticc 0047126B Unknown Unknown Unknown opticc 0046E60E Unknown Unknown Unknown opticc 0043BEFA cor_mat_ 220 sph-UPcor_tmp.f opticc 0041D3A5 MAIN__ 460 opmain.f opticc 004036AC Unknown Unknown Unknown libc.so.6 2AF40916AC36 Unknown Unknown Unknown opticc 00403589 Unknown Unknown Unknown [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 24543 OPTIC - ERROR [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... ** OPTIC crashed! 0.036u 0.024s 0:05.26 0.9%0+0k 0+1016io 0pf+0w error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def failed That is why I moved to normal GGA+U calculation and got again problem in optic and posted in forum. I would like to mention here when I did not add line XMCD 1 L23 in case.inop optic program ran without any problem. So please suggest me to know the problem here and solve it. Thankin you, Santu Baidya On 15 May 2015 at 11:59, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: You need spin-orbit coupling for xmcd Am 14.05.2015 um 20:58 schrieb Santu Baidya: Dear Prof. Blaha and Wien2k users, I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct file. The did normal GGA+U spin polarized calculation using runsp_lapw -orb -p. Then I ran few commands as mentioned in userguide and wien2k forum: 1) x kgen -p (for denser grid) 2) x lapw1 -orb -up/dn -p (for eigenvalue calculations) 3) x lapw2 -fermi -up/dn -p (for fermi energy calculation) 4) editing case.inop file with additional line XMCD 1 L23 5) x optic -orb -up -p Before optic it ran very well. But after running optic it crashes with error: running OPTIC in parallel mode [1] 13265 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13273 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13281 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13289 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13295 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... ** OPTIC crashed! 0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
An additional comment: I have seen that input conversion error before when IPRINT in case.inc was set to 1 for only some atoms. Setting IPRINT = 1 for all atoms in the case.inc file seemed to remove the error. On 5/15/2015 1:23 AM, Peter Blaha wrote: You cannot do XMCD without spin-orbit coupling. You NEVER added a line with lapwso in your description of what you actually did and also the lapw2 step (-fermi) is missing. Please check carefully the UG and previous posts on the EXACT sequence of commands. If this does not help, send us the EXACT list of commands you entered !! Am 15.05.2015 um 09:01 schrieb Santu Baidya: Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,* ** Thank you for your suggestions. As you see from my previous mail I first did GGA+U+SO calculation for XMCD of Co L23 edge. It did not work and I moved to GGA+U cal. I first did scf calculation under GGA+U+SO. then ran these commands as i see from forum. a) runsp -so -dm -orb -c -s lapw1 -e lcore b) x kgen -so (for dense grid) c) x lapw1 -up/dn -orb -p(for eigenvalues) d) Edit case.inop with xtra line XMCD 1 L23 as it is first atom e) x optic -so -up Then the problem comes with error... running OPTIC in parallel mode [1] 24537 forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup Image PCRoutine LineSource opticc 004E9ABD Unknown Unknown Unknown opticc 004E85C5 Unknown Unknown Unknown opticc 00492599 Unknown Unknown Unknown opticc 00451DCA Unknown Unknown Unknown opticc 004515C0 Unknown Unknown Unknown opticc 0047126B Unknown Unknown Unknown opticc 0046E60E Unknown Unknown Unknown opticc 0043BEFA cor_mat_ 220 sph-UPcor_tmp.f opticc 0041D3A5 MAIN__ 460 opmain.f opticc 004036AC Unknown Unknown Unknown libc.so.6 2AF40916AC36 Unknown Unknown Unknown opticc 00403589 Unknown Unknown Unknown [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 24543 OPTIC - ERROR [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... ** OPTIC crashed! 0.036u 0.024s 0:05.26 0.9%0+0k 0+1016io 0pf+0w error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def failed That is why I moved to normal GGA+U calculation and got again problem in optic and posted in forum. I would like to mention here when I did not add line XMCD 1 L23 in case.inop optic program ran without any problem. So please suggest me to know the problem here and solve it. Thankin you, Santu Baidya On 15 May 2015 at 11:59, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: You need spin-orbit coupling for xmcd Am 14.05.2015 um 20:58 schrieb Santu Baidya: Dear Prof. Blaha and Wien2k users, I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct file. The did normal GGA+U spin polarized calculation using runsp_lapw -orb -p. Then I ran few commands as mentioned in userguide and wien2k forum: 1) x kgen -p (for denser grid) 2) x lapw1 -orb -up/dn -p (for eigenvalue calculations) 3) x lapw2 -fermi -up/dn -p (for fermi energy calculation) 4) editing case.inop file with additional line XMCD 1 L23 5) x optic -orb -up -p Before optic it ran very well. But after running optic it crashes with error: running OPTIC in parallel mode [1] 13265 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13273 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13281 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13289 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13295 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... ** OPTIC crashed! 0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def failed After looking into other such error in wen2k forum I do not find its solution which led me to report it in the forum and asking for solution if known. My system has only 8
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Did you try without the parallel version of WIEN2k? If the calculation is fast it will be an easy way to figure out if the problem is related to optic program or its parallel version. Indeed, the last step of the parallel version of optic program is to gather all the data and I remember that I had a similar problem long time ago (but only with the parallel version ... look at opticpara and the way the symmat file is generated using cat command). Cheers Xavier Santu Baidya santubaidya2...@gmail.com a écrit : Dear Prof. Blaha and Wien2k users, I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct file. The did normal GGA+U spin polarized calculation using runsp_lapw -orb -p. Then I ran few commands as mentioned in userguide and wien2k forum: 1) x kgen -p (for denser grid) 2) x lapw1 -orb -up/dn -p (for eigenvalue calculations) 3) x lapw2 -fermi -up/dn -p (for fermi energy calculation) 4) editing case.inop file with additional line XMCD 1 L23 5) x optic -orb -up -p Before optic it ran very well. But after running optic it crashes with error: running OPTIC in parallel mode [1] 13265 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13273 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13281 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13289 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... [1] 13295 [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... ** OPTIC crashed! 0.016u 0.032s 0:05.26 0.7% 0+0k 0+840io 0pf+0w error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def failed After looking into other such error in wen2k forum I do not find its solution which led me to report it in the forum and asking for solution if known. My system has only 8 atoms which is not big. So why should it crash Even I tried in GGA+U+SO calculation I got same problem which led me to do normal GGA+U calculation for trial. But it gives me same optic crash. I would like to request you to help me to solve this problem in running optic program. Is wien2k optic program is unstable for XMCD calculation ?! Thanking you in advance, Santu Baidya University of Duisburg Germany ___ 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