Re: [Wien] Optic program error for XMCD calculation of Fe3O4
Dear Prof. Blaha and Gavin Abo Thank you for all your help. The XMCD option is now working without problems for Fe_bcc and Fe3O4. However, it seems to me that there is a small error in the procedure of the user's guide to obtain the XMCD spectrum. In order to get the correct XMCD spectrum, it is necessary to execute x lapw2 -fermi -so -up / -dn instead of x lapw2 -fermi -up / -dn I did this for Fe-bcc and Fe3O4, and the XMCD spectra are consistent with those reported. Best regards! José María Castillo Robles. El vie., 6 de jul. de 2018 a la(s) 03:50, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: > > I could finally make the XMCD option working again. Several small errors > were fixed in a preliminary way, because of a partial (incomplete) HELO > implementation. HELOs are still not supported for XMCD. Cells with more > than one atom should work now (I guess they never worked ??). > > However, I have not verified the results against previous versions (for > bcc Fe), nor made other cross checks (eg. run bcc Fe in simple cubic > structure with 2 atoms, ...). So please check. > > The modifications are too big to send them here. > > However, I'm ready now with WIEN2k_18, where these fixes will be > included. The new release should come today/tomorrow, unless I find some > more problems. > > Peter Blaha > > On 06/27/2018 02:40 PM, Jose Maria Castillo wrote: > > Yes, I tried with bcc-Fe and I didn't have any problem. > > > > Best regards, > > > > José María Castillo Robles > > El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha > > (pbl...@theochem.tuwien.ac.at) escribió: > >> > >> Did you try bccFe ?? This runs for me (and I would like to get a hint if > >> the problem comes from more atoms/cell or if your optics is not updated > >> properly) > >> > >> On 06/27/2018 08:07 AM, Jose Maria Castillo wrote: > >>> Dear Prof. Blaha, > >>> > >>> Thank you for your answer. Yes, I used the patch that is in the > >>> following post: > >>> > >>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html > >>> > >>> but I got the error that I mentioned. > >>> > >>> Best regards, > >>> > >>> José María Castillo Robles > >>> > >>> El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha > >>> (pbl...@theochem.tuwien.ac.at) escribió: > > Did you search the mailinglist for recent threads about xmcd ? > > There was a patch for a severe bug mentioned just a few weeks ago. > > Regards > > Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo: > > Dear Prof. Blaha and Wien2k users, > > > > I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of > > Fe3O4 at the L23 edge for Fe. First, I did a spin polarized > > calculation using: > > > > init_lapw (using default settings) > > runsp_lapw -ec 0.0001 > > > > and then a calculation including spin orbit coupling. I ran the > > following commands: > > > > initso_lapw (using default settings) > > rm *.broyd* > > runsp_lapw -so -ec 0.0001 > > > > and I don't get any errors in the calculations. In both cases, the > > Brillouin zone was sampled with 1000 k-points. > > > > After this, I ran the commands that are mentioned in the usersguide > > (section 8.17 "OPTIC calculating optical properties") : > > > > 1. cp Fe3O4.struct Fe3O4.ksym > > 2. x kgen -so -fbz > > 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2 > > 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2 > > 5. set IPRINT=1 in Fe3O4.inc > > 6. rm *broyd* > > 7. x lapw1 -up > > 8. x lapw1 -dn > > 9. x lapwso -up > > 10. x lapw2 -fermi -up > > 11. x lapw2 -fermi -dn > > 12. x lcore -up > > 13. x lcore -dn > > 14. x optic -so -up > > > > Before optic program, it ran without errors, but after running optic > > program it crashes with the following error: > > > > > > user@machine:~/Fe3O4$ x optic -so -up > > emin,emax,nbvalmax -5.003.00 > > > > XMCD selected for atom 2 L23 > > LSO= T > > forrtl: severe (64): input conversion error, unit 18, file > > /home/user/Fe3O4/Fe3O4.vspup > > Image PCRoutineLine > > Source > > opticc 00436D53 Unknown Unknown > > Unknown > > opticc 0045C00A Unknown Unknown > > Unknown > > opticc 00403709 atpar_ 62 > > atpar_op.f > > opticc 00429D22 cor_mat_ 345 > > sph-UPcor_tmp.f > > opticc 004112F1 MAIN__460 > > opmain.f > > opticc 00402BEE Unknown Unknown > > Unknown > > libc-2.23.so 2AE5A5E03830 __libc_start_main
Re: [Wien] Optic program error for XMCD calculation of Fe3O4
I could finally make the XMCD option working again. Several small errors were fixed in a preliminary way, because of a partial (incomplete) HELO implementation. HELOs are still not supported for XMCD. Cells with more than one atom should work now (I guess they never worked ??). However, I have not verified the results against previous versions (for bcc Fe), nor made other cross checks (eg. run bcc Fe in simple cubic structure with 2 atoms, ...). So please check. The modifications are too big to send them here. However, I'm ready now with WIEN2k_18, where these fixes will be included. The new release should come today/tomorrow, unless I find some more problems. Peter Blaha On 06/27/2018 02:40 PM, Jose Maria Castillo wrote: Yes, I tried with bcc-Fe and I didn't have any problem. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: Did you try bccFe ?? This runs for me (and I would like to get a hint if the problem comes from more atoms/cell or if your optics is not updated properly) On 06/27/2018 08:07 AM, Jose Maria Castillo wrote: Dear Prof. Blaha, Thank you for your answer. Yes, I used the patch that is in the following post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html but I got the error that I mentioned. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: Did you search the mailinglist for recent threads about xmcd ? There was a patch for a severe bug mentioned just a few weeks ago. Regards Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo: Dear Prof. Blaha and Wien2k users, I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of Fe3O4 at the L23 edge for Fe. First, I did a spin polarized calculation using: init_lapw (using default settings) runsp_lapw -ec 0.0001 and then a calculation including spin orbit coupling. I ran the following commands: initso_lapw (using default settings) rm *.broyd* runsp_lapw -so -ec 0.0001 and I don't get any errors in the calculations. In both cases, the Brillouin zone was sampled with 1000 k-points. After this, I ran the commands that are mentioned in the usersguide (section 8.17 "OPTIC calculating optical properties") : 1. cp Fe3O4.struct Fe3O4.ksym 2. x kgen -so -fbz 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2 5. set IPRINT=1 in Fe3O4.inc 6. rm *broyd* 7. x lapw1 -up 8. x lapw1 -dn 9. x lapwso -up 10. x lapw2 -fermi -up 11. x lapw2 -fermi -dn 12. x lcore -up 13. x lcore -dn 14. x optic -so -up Before optic program, it ran without errors, but after running optic program it crashes with the following error: user@machine:~/Fe3O4$ x optic -so -up emin,emax,nbvalmax -5.003.00 XMCD selected for atom 2 L23 LSO= T forrtl: severe (64): input conversion error, unit 18, file /home/user/Fe3O4/Fe3O4.vspup Image PCRoutineLine Source opticc 00436D53 Unknown Unknown Unknown opticc 0045C00A Unknown Unknown Unknown opticc 00403709 atpar_ 62 atpar_op.f opticc 00429D22 cor_mat_ 345 sph-UPcor_tmp.f opticc 004112F1 MAIN__460 opmain.f opticc 00402BEE Unknown Unknown Unknown libc-2.23.so 2AE5A5E03830 __libc_start_main Unknown Unknown opticc 00402AE9 Unknown Unknown Unknown 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w error: command /home/user/WIEN2k_ifort/opticc upoptic.def failed In order to discard a problem with the structure, I tried to do the XMCD calculation for two different solids (Fe3O4 and CeFe2) and I got the same error. It looks like the format of Fe3O4.vspup is not compatible with optic program. I would like to ask for your help. I send you the input files for the optic program, the output, as well as the error files. Thanks in advance for your help. Best regards! José María Castillo Robles -Inputs Fe3O4.inop 9 1 number of k-points, first k-point -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX XMCD 1 L23xmcd atom_num edge 2 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 3 Re zz OFF ON/OFF writes MME to unit 4 --- Fe3O4.inc 1 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2
Re: [Wien] Optic program error for XMCD calculation of Fe3O4
Yes, I tried with bcc-Fe and I didn't have any problem. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: > > Did you try bccFe ?? This runs for me (and I would like to get a hint if > the problem comes from more atoms/cell or if your optics is not updated > properly) > > On 06/27/2018 08:07 AM, Jose Maria Castillo wrote: > > Dear Prof. Blaha, > > > > Thank you for your answer. Yes, I used the patch that is in the following > > post: > > > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html > > > > but I got the error that I mentioned. > > > > Best regards, > > > > José María Castillo Robles > > > > El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha > > (pbl...@theochem.tuwien.ac.at) escribió: > >> > >> Did you search the mailinglist for recent threads about xmcd ? > >> > >> There was a patch for a severe bug mentioned just a few weeks ago. > >> > >> Regards > >> > >> Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo: > >>> Dear Prof. Blaha and Wien2k users, > >>> > >>> I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of > >>> Fe3O4 at the L23 edge for Fe. First, I did a spin polarized > >>> calculation using: > >>> > >>> init_lapw (using default settings) > >>> runsp_lapw -ec 0.0001 > >>> > >>> and then a calculation including spin orbit coupling. I ran the > >>> following commands: > >>> > >>> initso_lapw (using default settings) > >>> rm *.broyd* > >>> runsp_lapw -so -ec 0.0001 > >>> > >>> and I don't get any errors in the calculations. In both cases, the > >>> Brillouin zone was sampled with 1000 k-points. > >>> > >>> After this, I ran the commands that are mentioned in the usersguide > >>> (section 8.17 "OPTIC calculating optical properties") : > >>> > >>> 1. cp Fe3O4.struct Fe3O4.ksym > >>> 2. x kgen -so -fbz > >>> 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2 > >>> 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2 > >>> 5. set IPRINT=1 in Fe3O4.inc > >>> 6. rm *broyd* > >>> 7. x lapw1 -up > >>> 8. x lapw1 -dn > >>> 9. x lapwso -up > >>> 10. x lapw2 -fermi -up > >>> 11. x lapw2 -fermi -dn > >>> 12. x lcore -up > >>> 13. x lcore -dn > >>> 14. x optic -so -up > >>> > >>> Before optic program, it ran without errors, but after running optic > >>> program it crashes with the following error: > >>> > >>> > >>> user@machine:~/Fe3O4$ x optic -so -up > >>>emin,emax,nbvalmax -5.003.00 > >>> > >>>XMCD selected for atom 2 L23 > >>>LSO= T > >>> forrtl: severe (64): input conversion error, unit 18, file > >>> /home/user/Fe3O4/Fe3O4.vspup > >>> Image PCRoutineLine > >>> Source > >>> opticc 00436D53 Unknown Unknown > >>> Unknown > >>> opticc 0045C00A Unknown Unknown > >>> Unknown > >>> opticc 00403709 atpar_ 62 > >>> atpar_op.f > >>> opticc 00429D22 cor_mat_ 345 > >>> sph-UPcor_tmp.f > >>> opticc 004112F1 MAIN__460 > >>> opmain.f > >>> opticc 00402BEE Unknown Unknown > >>> Unknown > >>> libc-2.23.so 2AE5A5E03830 __libc_start_main Unknown > >>> Unknown > >>> opticc 00402AE9 Unknown Unknown > >>> Unknown > >>> 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w > >>> error: command /home/user/WIEN2k_ifort/opticc upoptic.def failed > >>> > >>> In order to discard a problem with the structure, I tried to do the > >>> XMCD calculation for two different solids (Fe3O4 and CeFe2) > >>> and I got the same error. It looks like the format of Fe3O4.vspup is > >>> not compatible with optic program. > >>> > >>> I would like to ask for your help. I send you the input files for the > >>> optic program, the output, as well as the error files. > >>> > >>> Thanks in advance for your help. > >>> > >>> Best regards! > >>> José María Castillo Robles > >>> -Inputs > >>> Fe3O4.inop > >>> 9 1 number of k-points, first k-point > >>> -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX > >>> XMCD 1 L23xmcd atom_num edge > >>> 2 number of choices (columns in *outmat): 2: hex or tetrag. > >>> case > >>> 1 Re xx > >>> 3 Re zz > >>> OFF ON/OFF writes MME to unit 4 > >>> --- > >>> Fe3O4.inc > >>>1 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) > >>> 1,-1,2 ( N,KAPPA,OCCUP) > >>>5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) > >>> 1,-1,2 ( N,KAPPA,OCCUP) > >>> 2,-1,2 ( N,KAPPA,OCCUP) > >>> 2, 1,2 ( N,KAPPA,OCCUP) > >>>
Re: [Wien] Optic program error for XMCD calculation of Fe3O4
Yes, the problem seems to come from more atoms/cell. I haven't had a chance to look further into it. However, the top part of Fe3O4.vspup looks like this: TOTAL SPHERICAL POTENTIAL IN MT SPHERES 4.ITERATION NORM: V*R ATOMNUMBER = 1 NUMBER OF LM 1 VLM(R) FOR L 0 M= 0 -1.612208136723E+01-1.612505614265E+01-1.612625490565E+01-1.612617348723E+01 ... Looks like there are 5 read statements between lines 53 and 62 in SRC_optic/atpar_op.f: READ(17+is,2032) ISCF <- Believe this may be reading the scf ITERATION number READ(17+is,1980) <- Believe this is for eating one of the two blank lines before VLM(R) FOR L 0 M= 0 READ(17+is,2000) IDUMMY <- Believe this eats the line for VLM(R) FOR L 0 M= 0 READ(17+is,2031) <- Believe this eats the blank line after VLM(R) FOR L 0 M= 0 READ(17+is,iform1) ( VR(J), J=1,JRI(JATOM) ) <- Believe this is designed to read the values -1.612208136723E+01-1.612505614265E+01 ... I'm not seeing what reads the "NORM: V*R" and the other 4 lines. Currently, I don't know, but my guess is that either the vsp[up/dn] format outputted by lapw0 changed or vsp[up/dn] may need to be generated differently to get a compatibility format to the read statements in atpar_op.f for optic. On 6/27/2018 2:34 AM, Peter Blaha wrote: Did you try bccFe ?? This runs for me (and I would like to get a hint if the problem comes from more atoms/cell or if your optics is not updated properly) ___ 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] Optic program error for XMCD calculation of Fe3O4
Did you try bccFe ?? This runs for me (and I would like to get a hint if the problem comes from more atoms/cell or if your optics is not updated properly) On 06/27/2018 08:07 AM, Jose Maria Castillo wrote: Dear Prof. Blaha, Thank you for your answer. Yes, I used the patch that is in the following post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html but I got the error that I mentioned. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: Did you search the mailinglist for recent threads about xmcd ? There was a patch for a severe bug mentioned just a few weeks ago. Regards Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo: Dear Prof. Blaha and Wien2k users, I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of Fe3O4 at the L23 edge for Fe. First, I did a spin polarized calculation using: init_lapw (using default settings) runsp_lapw -ec 0.0001 and then a calculation including spin orbit coupling. I ran the following commands: initso_lapw (using default settings) rm *.broyd* runsp_lapw -so -ec 0.0001 and I don't get any errors in the calculations. In both cases, the Brillouin zone was sampled with 1000 k-points. After this, I ran the commands that are mentioned in the usersguide (section 8.17 "OPTIC calculating optical properties") : 1. cp Fe3O4.struct Fe3O4.ksym 2. x kgen -so -fbz 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2 5. set IPRINT=1 in Fe3O4.inc 6. rm *broyd* 7. x lapw1 -up 8. x lapw1 -dn 9. x lapwso -up 10. x lapw2 -fermi -up 11. x lapw2 -fermi -dn 12. x lcore -up 13. x lcore -dn 14. x optic -so -up Before optic program, it ran without errors, but after running optic program it crashes with the following error: user@machine:~/Fe3O4$ x optic -so -up emin,emax,nbvalmax -5.003.00 XMCD selected for atom 2 L23 LSO= T forrtl: severe (64): input conversion error, unit 18, file /home/user/Fe3O4/Fe3O4.vspup Image PCRoutineLine Source opticc 00436D53 Unknown Unknown Unknown opticc 0045C00A Unknown Unknown Unknown opticc 00403709 atpar_ 62 atpar_op.f opticc 00429D22 cor_mat_ 345 sph-UPcor_tmp.f opticc 004112F1 MAIN__460 opmain.f opticc 00402BEE Unknown Unknown Unknown libc-2.23.so 2AE5A5E03830 __libc_start_main Unknown Unknown opticc 00402AE9 Unknown Unknown Unknown 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w error: command /home/user/WIEN2k_ifort/opticc upoptic.def failed In order to discard a problem with the structure, I tried to do the XMCD calculation for two different solids (Fe3O4 and CeFe2) and I got the same error. It looks like the format of Fe3O4.vspup is not compatible with optic program. I would like to ask for your help. I send you the input files for the optic program, the output, as well as the error files. Thanks in advance for your help. Best regards! José María Castillo Robles -Inputs Fe3O4.inop 9 1 number of k-points, first k-point -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX XMCD 1 L23xmcd atom_num edge 2 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 3 Re zz OFF ON/OFF writes MME to unit 4 --- Fe3O4.inc 1 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 0 - Fe3O4.in2c and Fe3O4.in2 FERMI (TOT,FOR,QTL,EFG,FERMI) -12.0 132.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA101(GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4
Re: [Wien] Optic program error for XMCD calculation of Fe3O4
Dear Prof. Blaha, Thank you for your answer. Yes, I used the patch that is in the following post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html but I got the error that I mentioned. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: > > Did you search the mailinglist for recent threads about xmcd ? > > There was a patch for a severe bug mentioned just a few weeks ago. > > Regards > > Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo: > > Dear Prof. Blaha and Wien2k users, > > > > I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of > > Fe3O4 at the L23 edge for Fe. First, I did a spin polarized > > calculation using: > > > > init_lapw (using default settings) > > runsp_lapw -ec 0.0001 > > > > and then a calculation including spin orbit coupling. I ran the > > following commands: > > > > initso_lapw (using default settings) > > rm *.broyd* > > runsp_lapw -so -ec 0.0001 > > > > and I don't get any errors in the calculations. In both cases, the > > Brillouin zone was sampled with 1000 k-points. > > > > After this, I ran the commands that are mentioned in the usersguide > > (section 8.17 "OPTIC calculating optical properties") : > > > > 1. cp Fe3O4.struct Fe3O4.ksym > > 2. x kgen -so -fbz > > 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2 > > 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2 > > 5. set IPRINT=1 in Fe3O4.inc > > 6. rm *broyd* > > 7. x lapw1 -up > > 8. x lapw1 -dn > > 9. x lapwso -up > > 10. x lapw2 -fermi -up > > 11. x lapw2 -fermi -dn > > 12. x lcore -up > > 13. x lcore -dn > > 14. x optic -so -up > > > > Before optic program, it ran without errors, but after running optic > > program it crashes with the following error: > > > > > > user@machine:~/Fe3O4$ x optic -so -up > > emin,emax,nbvalmax -5.003.00 > > > > XMCD selected for atom 2 L23 > > LSO= T > > forrtl: severe (64): input conversion error, unit 18, file > > /home/user/Fe3O4/Fe3O4.vspup > > Image PCRoutineLine > > Source > > opticc 00436D53 Unknown Unknown Unknown > > opticc 0045C00A Unknown Unknown Unknown > > opticc 00403709 atpar_ 62 > > atpar_op.f > > opticc 00429D22 cor_mat_ 345 > > sph-UPcor_tmp.f > > opticc 004112F1 MAIN__460 opmain.f > > opticc 00402BEE Unknown Unknown Unknown > > libc-2.23.so 2AE5A5E03830 __libc_start_main Unknown Unknown > > opticc 00402AE9 Unknown Unknown Unknown > > 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w > > error: command /home/user/WIEN2k_ifort/opticc upoptic.def failed > > > > In order to discard a problem with the structure, I tried to do the > > XMCD calculation for two different solids (Fe3O4 and CeFe2) > > and I got the same error. It looks like the format of Fe3O4.vspup is > > not compatible with optic program. > > > > I would like to ask for your help. I send you the input files for the > > optic program, the output, as well as the error files. > > > > Thanks in advance for your help. > > > > Best regards! > > José María Castillo Robles > > -Inputs > > Fe3O4.inop > > 9 1 number of k-points, first k-point > > -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX > > XMCD 1 L23xmcd atom_num edge > > 2 number of choices (columns in *outmat): 2: hex or tetrag. case > > 1 Re xx > > 3 Re zz > > OFF ON/OFF writes MME to unit 4 > > --- > > Fe3O4.inc > > 1 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) > > 1,-1,2 ( N,KAPPA,OCCUP) > > 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) > > 1,-1,2 ( N,KAPPA,OCCUP) > > 2,-1,2 ( N,KAPPA,OCCUP) > > 2, 1,2 ( N,KAPPA,OCCUP) > > 2,-2,4 ( N,KAPPA,OCCUP) > > 3,-1,2 ( N,KAPPA,OCCUP) > > 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) > > 1,-1,2 ( N,KAPPA,OCCUP) > > 2,-1,2 ( N,KAPPA,OCCUP) > > 2, 1,2 ( N,KAPPA,OCCUP) > > 2,-2,4 ( N,KAPPA,OCCUP) > > 3,-1,2 ( N,KAPPA,OCCUP) > > 0 > > - > > Fe3O4.in2c and Fe3O4.in2 > > FERMI (TOT,FOR,QTL,EFG,FERMI) > > -12.0 132.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls > > TETRA101(GAUSS,ROOT,TEMP,TETRA,ALL eval) > >0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4
Re: [Wien] Optic program error for XMCD calculation of Fe3O4
Did you search the mailinglist for recent threads about xmcd ? There was a patch for a severe bug mentioned just a few weeks ago. Regards Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo: Dear Prof. Blaha and Wien2k users, I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of Fe3O4 at the L23 edge for Fe. First, I did a spin polarized calculation using: init_lapw (using default settings) runsp_lapw -ec 0.0001 and then a calculation including spin orbit coupling. I ran the following commands: initso_lapw (using default settings) rm *.broyd* runsp_lapw -so -ec 0.0001 and I don't get any errors in the calculations. In both cases, the Brillouin zone was sampled with 1000 k-points. After this, I ran the commands that are mentioned in the usersguide (section 8.17 "OPTIC calculating optical properties") : 1. cp Fe3O4.struct Fe3O4.ksym 2. x kgen -so -fbz 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2 5. set IPRINT=1 in Fe3O4.inc 6. rm *broyd* 7. x lapw1 -up 8. x lapw1 -dn 9. x lapwso -up 10. x lapw2 -fermi -up 11. x lapw2 -fermi -dn 12. x lcore -up 13. x lcore -dn 14. x optic -so -up Before optic program, it ran without errors, but after running optic program it crashes with the following error: user@machine:~/Fe3O4$ x optic -so -up emin,emax,nbvalmax -5.003.00 XMCD selected for atom 2 L23 LSO= T forrtl: severe (64): input conversion error, unit 18, file /home/user/Fe3O4/Fe3O4.vspup Image PCRoutineLine Source opticc 00436D53 Unknown Unknown Unknown opticc 0045C00A Unknown Unknown Unknown opticc 00403709 atpar_ 62 atpar_op.f opticc 00429D22 cor_mat_ 345 sph-UPcor_tmp.f opticc 004112F1 MAIN__460 opmain.f opticc 00402BEE Unknown Unknown Unknown libc-2.23.so 2AE5A5E03830 __libc_start_main Unknown Unknown opticc 00402AE9 Unknown Unknown Unknown 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w error: command /home/user/WIEN2k_ifort/opticc upoptic.def failed In order to discard a problem with the structure, I tried to do the XMCD calculation for two different solids (Fe3O4 and CeFe2) and I got the same error. It looks like the format of Fe3O4.vspup is not compatible with optic program. I would like to ask for your help. I send you the input files for the optic program, the output, as well as the error files. Thanks in advance for your help. Best regards! José María Castillo Robles -Inputs Fe3O4.inop 9 1 number of k-points, first k-point -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX XMCD 1 L23xmcd atom_num edge 2 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 3 Re zz OFF ON/OFF writes MME to unit 4 --- Fe3O4.inc 1 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 0 - Fe3O4.in2c and Fe3O4.in2 FERMI (TOT,FOR,QTL,EFG,FERMI) -12.0 132.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA101(GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist Fe3O4.struct Fe3o4s-o calc. M|| 0.00 0.00 1.00 F3 227_ RELA 15.864257 15.864257 15.864257 90.00 90.00 90.00 ATOM -1: X=0.2445 Y=0.2445 Z=0.2445 MULT= 8 ISPLIT= 8 -1: X=0.7555 Y=0.7555 Z=0.7555 -1: X=0.7555 Y=0.4945 Z=0.4945 -1: X=0.2445
[Wien] Optic program error for XMCD calculation of Fe3O4
Dear Prof. Blaha and Wien2k users, I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of Fe3O4 at the L23 edge for Fe. First, I did a spin polarized calculation using: init_lapw (using default settings) runsp_lapw -ec 0.0001 and then a calculation including spin orbit coupling. I ran the following commands: initso_lapw (using default settings) rm *.broyd* runsp_lapw -so -ec 0.0001 and I don't get any errors in the calculations. In both cases, the Brillouin zone was sampled with 1000 k-points. After this, I ran the commands that are mentioned in the usersguide (section 8.17 "OPTIC calculating optical properties") : 1. cp Fe3O4.struct Fe3O4.ksym 2. x kgen -so -fbz 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2 5. set IPRINT=1 in Fe3O4.inc 6. rm *broyd* 7. x lapw1 -up 8. x lapw1 -dn 9. x lapwso -up 10. x lapw2 -fermi -up 11. x lapw2 -fermi -dn 12. x lcore -up 13. x lcore -dn 14. x optic -so -up Before optic program, it ran without errors, but after running optic program it crashes with the following error: user@machine:~/Fe3O4$ x optic -so -up emin,emax,nbvalmax -5.003.00 XMCD selected for atom 2 L23 LSO= T forrtl: severe (64): input conversion error, unit 18, file /home/user/Fe3O4/Fe3O4.vspup Image PCRoutineLine Source opticc 00436D53 Unknown Unknown Unknown opticc 0045C00A Unknown Unknown Unknown opticc 00403709 atpar_ 62 atpar_op.f opticc 00429D22 cor_mat_ 345 sph-UPcor_tmp.f opticc 004112F1 MAIN__460 opmain.f opticc 00402BEE Unknown Unknown Unknown libc-2.23.so 2AE5A5E03830 __libc_start_main Unknown Unknown opticc 00402AE9 Unknown Unknown Unknown 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w error: command /home/user/WIEN2k_ifort/opticc upoptic.def failed In order to discard a problem with the structure, I tried to do the XMCD calculation for two different solids (Fe3O4 and CeFe2) and I got the same error. It looks like the format of Fe3O4.vspup is not compatible with optic program. I would like to ask for your help. I send you the input files for the optic program, the output, as well as the error files. Thanks in advance for your help. Best regards! José María Castillo Robles -Inputs Fe3O4.inop 9 1 number of k-points, first k-point -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX XMCD 1 L23xmcd atom_num edge 2 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 3 Re zz OFF ON/OFF writes MME to unit 4 --- Fe3O4.inc 1 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 0 - Fe3O4.in2c and Fe3O4.in2 FERMI (TOT,FOR,QTL,EFG,FERMI) -12.0 132.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA101(GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist Fe3O4.struct Fe3o4s-o calc. M|| 0.00 0.00 1.00 F3 227_ RELA 15.864257 15.864257 15.864257 90.00 90.00 90.00 ATOM -1: X=0.2445 Y=0.2445 Z=0.2445 MULT= 8 ISPLIT= 8 -1: X=0.7555 Y=0.7555 Z=0.7555 -1: X=0.7555 Y=0.4945 Z=0.4945 -1: X=0.2445 Y=0.0055 Z=0.0055 -1: X=0.0055 Y=0.0055 Z=0.2445 -1: X=0.4945 Y=0.4945 Z=0.7555 -1: X=0.4945 Y=0.7555 Z=0.4945 -1: X=0.0055 Y=0.2445
