Re: [Wien] How to calculate work function
Dear Prof Gavin Abo Thank you for your valuable instruction and for your time. I couldn't get this corrected yet. I am giving all the steps I followed and the recieved error below. I am doing the calculation in "super" folder only 1. mkdir super2. cd super3. makestruct 4. cp init.struct super.struct ( MgO structure correctly viewed through XCRYSDEN - so n doubt about up to this step)5. x supercell (1x1x5 supercell with 30 bohr vacuum in z direction created) 6 cp super_super.struct super.struct ( structure is correct, viewed through xcrysden)7. x nn8. (warning appeared) cp super.struct_nn super.struct9. x nn10. x sgroup11. cp super.struct_sgroup super.struct After this I did the other initilize steps as it is through w2web interface x symmetry, copy struct_st, instgen_lapw, etc When I run SCF calculation now I am getting the following error in STDOUT head: cannot open 'super.inm' for reading: No such file or directory head: cannot open 'super.inm' for reading: No such file or directory no super.clmsum(_old) file found, which is necessary for lapw0 ! > stop error I am not sure whether I am following the correct path or if I am missing some necessary steps. Truly I am not sure the correct way to do this. I believe after correct supercell I should do initilize the structure and then run the required run_lapw or runsp_lapw with -orb -dm -so options as required. I appreciate very much if someone can correct me on this. I am really lost Thank you in advance Prasad On Tuesday, June 26, 2018, 8:13:03 p.m. CST, Gavin Abo wrote: If it helps, there are the following related posts: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06138.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03184.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01143.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012327.html Regarding the super.in0 error, if you have a folder X, usually you have X.struct in the folder that you use to create X_super.struct (generated by "x supercell"). Did you use the same directory for your supercell after that: save_lapw -d X_unitcell cp X_super.struct X.struct init_lapw <- Used to create X.in0 or did you create a new Y folder (called super) for the supercell calculation; for example, using something like: mkdir super cp super.struct ./super/super.struct cd super init_lapw <- Used to create super.in0 However, I cannot be of much help beyond that. On 6/26/2018 4:42 PM, prasad jayasena wrote: Dear developers and users I need to calculate work function of a semiconductor. I have not done this calculation before. I tried to complete the MgO example in the web (2016-work shop by prof. Blaha) and watched the video too. It explains the way for creating supercell nicely and I could generate the seven layer supercell with a gap. But after that I am lost. Can anyone tell me what I have to do next please? I tried running scf, but it crashed with the error "stop error: the required input file super.in0 for the next step could not be found" Can I do this for systems with hubbard U and Spin Orbital coupling, If possible how I should add them? Thank you in advance. Prasad ___ 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] 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] XSPEC Split question
Usually you should apply this splitting which is reflected in 2p and 2pp. However, if it is very large and e.g you are only interested in 20 eV above the edge, you can also forget it . On 06/26/2018 06:57 PM, Tristan de Boer wrote: Hi, I had a brief question about the case.inxs SPLIT parameter. For an L23 absorption edge, experimentally there appears to be a ~23 eV split between the L3 and L2 edges. This appears to be reflected in the :2P and :2PP core levels in case.scfc. In this case, to properly calculate the absorption spectra, should I leave the split parameter to be zero, or should I change it to reflect the separation of the :2P and :2PP core levels? From the user's guide I suspect the latter, but I'm not confident in this interpretation. Best Regards, Tristan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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
