Re: [Wien] confused with the scf running
The run*_lapw scripts always use case.clmsum (and case.struct). The saved density is just a copy of the last case.clmsum file. It is not used by any program (except in restore_lapw). There is also a case.clmsum_old, which is the backup density from one iteration before the last one. We are doing the example running in the user guide through GUI and got confused with the scf running program. Say, if after finish one scf running and save the .scf result in the same folder, and then start another scf running without any change to the initial files, the program will read the old clmsum file or the new one for LAPW0? I found both the new clmsum file and the old in the same folder after saving the calculation. After reading the user guide, it seems the scf program automatically read new files saved manually from the last run, is that correct? Best regards, -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La Jolla, CA 92093 Cell: 858-956-9058 e-mail: miz...@eng.ucsd.edu mailto:kjcarr...@ucsd.edu Group website: http://ne.ucsd.edu/smeng/ ___ 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] Problem in SO calculation
Dear users, I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error Thank you in advance... ___ 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] Problem in SO calculation
use the command run(sp)_lapw -cc 0.0001 -ec 0.0001 -i 500 -in1ef -p for running the SCF. After initializing case.inso, run run(sp)_lapw -cc 0.0001 -ec 0.0001 -so -i 500 -p for SO From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:15 PM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Problem in SO calculation Dear users, I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error Thank you in advance... ___ 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] Problem in SO calculation
See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ___ 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] Problem in SO calculation
Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/**faq/qtlb.htmlhttp://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- *P.V.SREENIVASA REDDY* *Research Scholar * *Indian Institute of Technology* *Hyderabad* ___ 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] Problem in SO calculation
Please attach your case.in1(c) and case.inso files Suddhasattwa From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ___ 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.V.SREENIVASA REDDY Research Scholar Indian Institute of Technology Hyderabad ___ 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] Problem in SO calculation
Dear Ghosh, These are my case.in1 and case.inso files case.in1: WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -4.35 0.001 STOP 1 1 -2.58 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.80 0.001 STOP 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 5.095 emin/emax/nband case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.inwrote: Please attach your case.in1(c) and case.inso files ** ** Suddhasattwa ** ** *From:* wien-boun...@zeus.theochem.tuwien.ac.at [mailto: wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Peram sreenivasa reddy *Sent:* Tuesday, May 28, 2013 5:33 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] Problem in SO calculation ** ** Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ** ** ___ 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 ___ 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] Problem in SO calculation
The default value 0.30 has to be changed. Use the -in1ef switch in runsp_lapw From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:46 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh, These are my case.in1 and case.inso files case.in1: WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -4.35 0.001 STOP 1 1 -2.58 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.80 0.001 STOP 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 5.095 emin/emax/nband case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.in wrote: Please attach your case.in1(c) and case.inso files Suddhasattwa From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ___ 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 ___ 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] Problem in SO calculation
N! Please do not change 0.3 to 0.8, and in fact do not change the 0.3 at all and do not use -in1ef. I suggest leaving the linearization energies alone unless you are really experienced. Your problem is almost certainly in the format of your case.inso or similar. You should probably attached your struct file and someone else can help you. N.B., -ec 0.01 is not really useful in most cases, I suggest just using -ec 0.0001 -cc 0.0001. On Tue, May 28, 2013 at 7:44 AM, Peram sreenivasa reddy peramsreeni...@gmail.com wrote: Dear Ghosh, I changed the value 0.3 to 0.8 and give a command as 'runsp_lapw -so -ec 0.01 –in1ef '. But it showing below same error. hup: Command not found. ERROR: option –in1ef does not exist! LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error On Tue, May 28, 2013 at 5:57 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.in wrote: The default value 0.30 has to be changed. Use the –in1ef switch in runsp_lapw From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:46 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh, These are my case.in1 and case.inso files case.in1: WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -4.35 0.001 STOP 1 1 -2.58 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.80 0.001 STOP 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 5.095 emin/emax/nband case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.in wrote: Please attach your case.in1(c) and case.inso files Suddhasattwa From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ___ 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 ___ 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.V.SREENIVASA REDDY Research Scholar Indian Institute of Technology Hyderabad -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:
Re: [Wien] Problem in SO calculation
Dear Laurence, I already copy pasted my case.inso file. Here i am again giving my case.inso file. case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 6:20 PM, Laurence Marks l-ma...@northwestern.eduwrote: N! Please do not change 0.3 to 0.8, and in fact do not change the 0.3 at all and do not use -in1ef. I suggest leaving the linearization energies alone unless you are really experienced. Your problem is almost certainly in the format of your case.inso or similar. You should probably attached your struct file and someone else can help you. N.B., -ec 0.01 is not really useful in most cases, I suggest just using -ec 0.0001 -cc 0.0001. On Tue, May 28, 2013 at 7:44 AM, Peram sreenivasa reddy peramsreeni...@gmail.com wrote: Dear Ghosh, I changed the value 0.3 to 0.8 and give a command as 'runsp_lapw -so -ec 0.01 –in1ef '. But it showing below same error. hup: Command not found. ERROR: option –in1ef does not exist! LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error On Tue, May 28, 2013 at 5:57 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.in wrote: The default value 0.30 has to be changed. Use the –in1ef switch in runsp_lapw From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:46 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh, These are my case.in1 and case.inso files case.in1: WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -4.35 0.001 STOP 1 1 -2.58 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.80 0.001 STOP 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 5.095 emin/emax/nband case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.in wrote: Please attach your case.in1(c) and case.inso files Suddhasattwa From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ___ 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] Problem in SO calculation
case.struct? On Tue, May 28, 2013 at 7:57 AM, Peram sreenivasa reddy peramsreeni...@gmail.com wrote: Dear Laurence, I already copy pasted my case.inso file. Here i am again giving my case.inso file. case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 6:20 PM, Laurence Marks l-ma...@northwestern.eduwrote: N! Please do not change 0.3 to 0.8, and in fact do not change the 0.3 at all and do not use -in1ef. I suggest leaving the linearization energies alone unless you are really experienced. Your problem is almost certainly in the format of your case.inso or similar. You should probably attached your struct file and someone else can help you. N.B., -ec 0.01 is not really useful in most cases, I suggest just using -ec 0.0001 -cc 0.0001. On Tue, May 28, 2013 at 7:44 AM, Peram sreenivasa reddy peramsreeni...@gmail.com wrote: Dear Ghosh, I changed the value 0.3 to 0.8 and give a command as 'runsp_lapw -so -ec 0.01 –in1ef '. But it showing below same error. hup: Command not found. ERROR: option –in1ef does not exist! LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error On Tue, May 28, 2013 at 5:57 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.in wrote: The default value 0.30 has to be changed. Use the –in1ef switch in runsp_lapw From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:46 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh, These are my case.in1 and case.inso files case.in1: WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -4.35 0.001 STOP 1 1 -2.58 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.80 0.001 STOP 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 5.095 emin/emax/nband case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.in wrote: Please attach your case.in1(c) and case.inso files Suddhasattwa From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ___ 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
[Wien] implementation_hybrid_funcitonals
Dear wien2k users, I m using WIEN2k_12.1 (Release 22/7/2012). I want to calculate electronic structure of AlAs with hybrid functional. But, I tried to run 'init_hf_lapw' bash responded that command not found. then, I cant run the 'runsp_lapw -hf' because the necessary files are absent. How can I add the command 'init_hf_lapw' in the WIENROOT directory. I have re-installed the Wien2k. But, the problem is not solved. Is there any way? Thanks a lot Res. Ass. Battal Gazi Yalcin Sakarya University Art and Science Faculty Department of Physics Sakarya TURKEY ___ 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] Problem in SO calculation
The default value 0.30 has to be changed. Use the –in1ef switch in runsp_lapw This is NOT TRUE ! When you use the latest WIEN2k version, I do NOT recommend -in1ef anymore. Any 0.30 will be automatically adjusted to EF-0.2 Ry. *From:*wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Peram sreenivasa reddy *Sent:* Tuesday, May 28, 2013 5:46 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] Problem in SO calculation Dear Ghosh, These are my case.in1 and case.inso files case.in1: WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -4.35 0.001 STOP 1 1 -2.58 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.80 0.001 STOP 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 5.095 emin/emax/nband case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5 Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.in mailto:ssgh...@igcar.gov.in wrote: Please attach your case.in1(c) and case.inso files Suddhasattwa *From:*wien-boun...@zeus.theochem.tuwien.ac.at mailto:wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Peram sreenivasa reddy *Sent:* Tuesday, May 28, 2013 5:33 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] Problem in SO calculation Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be mailto:stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ___ 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 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 -- 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] lapw2 -so error
Hello, I running into a lot of problems with a spin-orbit calculation. If I run the calculation without RLOs in case.inso, it runs fine. It only crashes with RLOs for the p orbitals in case.inso. According to a previous paper however, the RLOs not only lower the total energy but also affects the density of states so they must be included. Currently the RLOs correspond to the energies in case.in1. I would like to know if there is a way to guess the RLO energies from, say, the non-spin-orbit DOS at low energies far below the Fermi level. The errors in the *dayfile and output file are reported below. Thank you. lapwso -up -p (20:20:09) running LAPWSO in parallel mode c434-202 133.387u 1.272s 2:15.09 99.6% 0+0k 3664+320io 52pf+0w Summary of lapwsopara: c434-202 user=133.387wallclock=135.09 0.068u 0.080s 2:15.85 0.1% 0+0k 0+280io 0pf+0w lapw2 -up -p -c -so (20:22:25) running LAPW2 in parallel mode ** LAPW2 crashed! 0.875u 0.413s 0:01.43 89.5% 0+0k 160+3512io 142pf+0w forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2c 00516790 Unknown Unknown Unknown lapw2c 0050F8BC Unknown Unknown Unknown lapw2c 004D1BB0 Unknown Unknown Unknown lapw2c 00446481 fermi5_ 123 fermi5_tmp_.F lapw2c 00438CE9 fermi_107 fermi_tmp_.F lapw2c 0047A787 MAIN__278 lapw2_tmp_.F lapw2c 00403B3C Unknown Unknown Unknown libc.so.6 003B3681ECDD Unknown Unknown Unknown lapw2c 00403A39 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory stop error ___ 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] RELATED TO STRUCTEDITOR
Dear all, I successfully made desire surface using STRUCTEDITOR. It is possible to add different slabs one by one using matrix command?. I want to make multilayer structure Fe/Co/Al on Si(100) by using STRUCTEDITOR. Thanks regards Vishal Jain ___ 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] lapw2 -so error
It is a spin-polarized case. SO may lower the symmetry and even split atomic posistions, so that you SO-struct file may have more atomic positions than the nrel-case. Does case.inso and the new case.struct (after symmetso) fit together ? Am 28.05.2013 21:48, schrieb Francisco Garcia: Hello, I running into a lot of problems with a spin-orbit calculation. If I run the calculation without RLOs in case.inso, it runs fine. It only crashes with RLOs for the p orbitals in case.inso. According to a previous paper however, the RLOs not only lower the total energy but also affects the density of states so they must be included. Currently the RLOs correspond to the energies in case.in1. I would like to know if there is a way to guess the RLO energies from, say, the non-spin-orbit DOS at low energies far below the Fermi level. The errors in the *dayfile and output file are reported below. Thank you. lapwso -up -p (20:20:09) running LAPWSO in parallel mode c434-202 133.387u 1.272s 2:15.09 99.6% 0+0k 3664+320io 52pf+0w Summary of lapwsopara: c434-202 user=133.387wallclock=135.09 0.068u 0.080s 2:15.85 0.1% 0+0k 0+280io 0pf+0w lapw2 -up -p -c -so (20:22:25) running LAPW2 in parallel mode ** LAPW2 crashed! 0.875u 0.413s 0:01.43 89.5% 0+0k 160+3512io 142pf+0w forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2c 00516790 Unknown Unknown Unknown lapw2c 0050F8BC Unknown Unknown Unknown lapw2c 004D1BB0 Unknown Unknown Unknown lapw2c 00446481 fermi5_ 123 fermi5_tmp_.F lapw2c 00438CE9 fermi_107 fermi_tmp_.F lapw2c 0047A787 MAIN__278 lapw2_tmp_.F lapw2c 00403B3C Unknown Unknown Unknown libc.so.6 003B3681ECDD Unknown Unknown Unknown lapw2c 00403A39 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory stop error ___ 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] RELATED TO STRUCTEDITOR
Hello Vishal, Try using mergestruct to merge slabs and movealla to make sure they're in the right position when merging. One of the rescale_c commands may be needed as well to make sure the cell dimensions are the same. Regards, Michael Sluydts Op 29/05/2013 5:39, vishal jain schreef: Dear all, I successfully made desire surface using STRUCTEDITOR. It is possible to add different slabs one by one using matrix command?. I want to make multilayer structure Fe/Co/Al on Si(100) by using STRUCTEDITOR. Thanks regards Vishal Jain ___ 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
