[Wien] Error in LAPW2
Hello,I tried to calculate the ground state energy of a metallic system. but the SCF stopped at LAPW2 with a errors message: Error inLAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -9.35915 'FERMI' - NUMBER OF STATES AT THE LOWERBOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.01236 'FERMI' - NUMBER OF STATES AT THE UPPERBOUND : 62.0 'FERMI' - ADD 62.0 'FERMI' - SOS0.......7900.0160.1041.340 'FERMI' - NOS** ___ 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] error in LAPW2
? Dear all: My program stopped at lapw2 and an error message was printed into lapw2.error: Error in LAPW2 ?'FERMI' - EFERMI OUT OF ENERGY RANGE ?'FERMI' - STOP IN EFI ?'FERMI' - ENERGY OF LOWER BOUND :? -9.01157? ?'FERMI' - NUMBER OF STATES AT THE LOWER BOUND?? :?? 0.0? ?'FERMI' - ENERGY OF UPPER BOUND :?? 3.01201? ?'FERMI' - NUMBER OF STATES AT THE UPPER BOUND?? : 340.0? ?'FERMI' - ADD? 340.0 ?'FERMI' - SOS 0.3380.5930.3530.5240.2010.3430.4200.6810.335* ?'FERMI' - NOS **??? What does this mean? ??? Best regards -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130312/7d2fe354/attachment-0001.htm
[Wien] lapw2 error
I work on supercell.when i optimize the cell's volume , the following error appears: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.46445 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 51.69435 'FERMI' - ENERGY OF UPPER BOUND : 0.46445 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 51.69438 'FERMI' - ADD 51.03704 'FERMI' - SOS 0..........000 'FERMI' - NOS ** what means ?? can you help me please thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120511/38168424/attachment.htm
[Wien] Need to resolve the issue
Dear Prof. Blaha and colleagues I the user of WIEN2k. Now, I am doing SO coupling calculation on GeTe, but in the first cycle I got error like 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 1.79413 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 87.46042 'FERMI' - ENERGY OF UPPER BOUND : 1.79413 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 87.46050 'FERMI' - ADD 86.36690 'FERMI' - SOS 0..........000 'FERMI' - NOS ** ** testerror: Error in Parallel LAPW2 and the structure which I used is Hexagonal RMT of: Ge: 2.00 and Te= 1.99(Note: these are automatically accepted radii) with best regard wilayat ___ 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] Need you help
Dear All In my scf calculations I got the following problem *Error in LAPW2* * 'FERMI' - EFERMI OUT OF ENERGY RANGE* * 'FERMI' - STOP IN EFI* * 'FERMI' - ENERGY OF LOWER BOUND : 0.76446 * * 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 229.28633 * * 'FERMI' - ENERGY OF UPPER BOUND : 0.76446 * * 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 229.28636 * * 'FERMI' - ADD 228.78413 * * 'FERMI' - SOS 0..........000 * * 'FERMI' - NOS ** * Please help me in this regards. Regards Azam ___ 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] FERMI - Error
Dear wien2k users i m performing a E vs C/a optimisation of GdCo2 structure from -8% to 8% and i got this error: ERROR status in GdCo2_coa__-8.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error the file uplapw2.error contains : Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -0.91514 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.00392 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 56.0 'FERMI' - ADD 56.0 'FERMI' - SOS 0.......1140.1020.0001.116 'FERMI' - NOS ** any help PLZ ___ 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] error in LAPW2
It cannot calculate the fermi energy. Check case.scf1 a) Something went wrong previously (wrong input, diverging scf) -- no reasonable eigenvalues b) Emax is too low in case.in1 (not enough eigenvalues) c) change Fermi method (TEMPS 0.002 instead of TETRA in case.in2) d) use more k-points On 03/12/2013 07:56 AM, ber moh wrote: Dear all: My program stopped at lapw2 and an error message was printed into lapw2.error: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -9.01157 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.01201 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 340.0 'FERMI' - ADD 340.0 'FERMI' - SOS 0.3380.5930.3530.5240.2010.3430.4200.6810.335* 'FERMI' - NOS ** What does this mean? Best regards ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Problem with running scf calculation
Dear Wien2k users and experts, We run the scf calculation for simple azide using Wien2k_11 version. It stops with the following error after one iteration. we changed the energy range (Emin/Emax) in case.in1, still it remains same. can some one help me to rectify this proplem. hup: Command not found. LAPW0 END LAPW1 END FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error *lapw2.error* contains the following information Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -11.99738 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 4.87510 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 22.0 'FERMI' - ADD 22.0 'FERMI' - SOS 0.........2290.063 'FERMI' - NOS ** Thank you very much in advance Regards Yedukondalu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2029/6728c14c/attachment.htm
[Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error
Dear Wien2k Users, I am calculating the ENE of a metastable phase. My approach is the following 1. Calculate ENE without spin orbit 2. Calculate ENE with spin orbit 2. Volume optimization of the structure For 1, I had to choose global energy parameter as 1.70 as the Fermi energy was surprisingly very high (approx 1.83). Though the SCF converged with some warning messages in the ENE value (in scf file), I had chosen Global energy parameter as 1.70 to remove the warning messages. In case of 2, keeping the energy parameter as 1.70, SCF gave errors in the 3rd cycle. The lapw2.error file showed the following 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.22149 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 0.89041 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 4.0 'FERMI' - ADD4.0 'FERMI' - SOS 0.0060.0090......0040.0250.000 'FERMI' - NOS ** Any suggestions if I have to change the energy parameter to a smaller value. Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100304/a66fdc56/attachment.htm
[Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error
Dear Dr.Blaha, I had chosen the option in1 switch, the following error came 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.22149 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 0.89041 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 4.0 'FERMI' - ADD4.0 'FERMI' - SOS 0.0060.0090......0040.0250.000 'FERMI' - NOS ** -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Thursday, March 04, 2010 12:09 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error If your fermi energy is really that high, you may have to increase EMAX in case.in1 (last line), otherwise you do not have enough eigenvalues to fill in all your electrons. Ghosh SUDDHASATTWA schrieb: Dear Wien2k Users, I am calculating the ENE of a metastable phase. My approach is the following 1. Calculate ENE without spin orbit 2. Calculate ENE with spin orbit 2. Volume optimization of the structure For 1, I had to choose global energy parameter as 1.70 as the Fermi energy was surprisingly very high (approx 1.83). Though the SCF converged with some warning messages in the ENE value (in scf file), I had chosen Global energy parameter as 1.70 to remove the warning messages. In case of 2, keeping the energy parameter as 1.70, SCF gave errors in the 3^rd cycle. The lapw2.error file showed the following 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.22149 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 0.89041 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 4.0 'FERMI' - ADD 4.0 'FERMI' - SOS 0.0060.0090......0040.0250.000 'FERMI' - NOS ** Any suggestions if I have to change the energy parameter to a smaller value. Suddhasattwa Ghosh ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] How to fix this error?
Hello again When trying to execute a simple example, I found that the problem is at the level of execution of LAPW2 program: regabdou@algerien1970-Dell:~/WIEN2k/TiC-sp$ runsp_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP FERMI - Error and the error message in file uplapw2.error is: 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -2.91477 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 16.72392 'FERMI' - ENERGY OF UPPER BOUND : -2.91477 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 16.72405 'FERMI' - ADD 4.17600 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Would help to fix this error -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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 error
Either NUME in SRC_lapw1/param.inc is too small ??? Or change the k-mesh or the FERMI method (TEMPS) Am 11.05.2012 13:45, schrieb ben amara imen: I work on supercell.when i optimize the cell's volume , the following error appears: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.46445 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 51.69435 'FERMI' - ENERGY OF UPPER BOUND : 0.46445 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 51.69438 'FERMI' - ADD 51.03704 'FERMI' - SOS 0..........000 'FERMI' - NOS ** what means ?? can you help me please thanks in advance ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] EFERMI OUT OF ENERGY RANGE
Dear All WIEN2k Users, i am using WIEN2k code for study of Heusler alloys Fe2MnSi on GaAs (100) substate. i attache case.struct case.klist file. i give 100 k-mesh points which gives 9 k-point. following error occured in LAPW2 after 3 cycle of SCF calculation. is k-point sufficient for this structure. RMT reduced by 3% and RMT*Kmax is 7.00. Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.69642 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 202.65201 'FERMI' - ENERGY OF UPPER BOUND : 0.69642 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 202.67979 'FERMI' - ADD 201.7 'FERMI' - SOS 0..........000 'FERMI' - NOS ** -- Warm Regards, Vivek Kumar Jain Department of Physics MLSU Udaipur 08824670200 Fe2MnSiGaAs.klist Description: Binary data Fe2MnSiGaAs.struct Description: Binary data ___ 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] Need to resolve the issue
Refer to the post at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11451.html On 8/12/2017 7:13 AM, Walayat Khan wrote: Dear Prof. Blaha and colleagues I the user of WIEN2k. Now, I am doing SO coupling calculation on GeTe, but in the first cycle I got error like 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 1.79413 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 87.46042 'FERMI' - ENERGY OF UPPER BOUND : 1.79413 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 87.46050 'FERMI' - ADD 86.36690 'FERMI' - SOS 0..........000 'FERMI' - NOS ** ** testerror: Error in Parallel LAPW2 and the structure which I used is Hexagonal RMT of: Ge: 2.00 and Te= 1.99(Note: these are automatically accepted radii) with best regard wilayat ___ 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] FERMI - Error
Is this a cubic structure or not ??? with cubic symmetry c/a optimization is not allowed without breaking the symmetry. Otherwise: k-mesh ? Fermi method ? starting density (restart form dstart) ? Am 18.06.2013 16:09, schrieb mouhamed mahdi: Dearwien2k users i m performing a E vs C/a optimisation of GdCo2 structure from -8% to 8% and i got this error: ERROR status in GdCo2_coa__-8.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error the file uplapw2.error contains : Error in LAPW2 'FERMI' -EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP INEFI 'FERMI' - ENERGY OF LOWER BOUND : -0.91514 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.00392 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 56.0 'FERMI' - ADD 56.0 'FERMI' - SOS 0.......1140.1020.0001.116 'FERMI' - NOS ** any helpPLZ ___ 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
[Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error
Dear Dr.Blaha, Thanks for the reply. The error which I had posted was with EMAX of 2.50. Suddhasattwa -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Thursday, March 04, 2010 12:09 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error If your fermi energy is really that high, you may have to increase EMAX in case.in1 (last line), otherwise you do not have enough eigenvalues to fill in all your electrons. Ghosh SUDDHASATTWA schrieb: Dear Wien2k Users, I am calculating the ENE of a metastable phase. My approach is the following 1. Calculate ENE without spin orbit 2. Calculate ENE with spin orbit 2. Volume optimization of the structure For 1, I had to choose global energy parameter as 1.70 as the Fermi energy was surprisingly very high (approx 1.83). Though the SCF converged with some warning messages in the ENE value (in scf file), I had chosen Global energy parameter as 1.70 to remove the warning messages. In case of 2, keeping the energy parameter as 1.70, SCF gave errors in the 3^rd cycle. The lapw2.error file showed the following 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.22149 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 0.89041 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 4.0 'FERMI' - ADD 4.0 'FERMI' - SOS 0.0060.0090......0040.0250.000 'FERMI' - NOS ** Any suggestions if I have to change the energy parameter to a smaller value. Suddhasattwa Ghosh ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Need your help please
Resp. AllCalculating the Fermi surface, I am facing the following problem, please help me. Error in lapw2'FERMI -# of k-points in up and down not equal:'FERMI -k1, 224 225 check INPUTS OF LAPW1 With best regardssikander ___ 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] [Wien2k Users] Error in 3rd SCF cycle: FERMI error
If your fermi energy is really that high, you may have to increase EMAX in case.in1 (last line), otherwise you do not have enough eigenvalues to fill in all your electrons. Ghosh SUDDHASATTWA schrieb: Dear Wien2k Users, I am calculating the ENE of a metastable phase. My approach is the following 1. Calculate ENE without spin orbit 2. Calculate ENE with spin orbit 2. Volume optimization of the structure For 1, I had to choose global energy parameter as 1.70 as the Fermi energy was surprisingly very high (approx 1.83). Though the SCF converged with some warning messages in the ENE value (in scf file), I had chosen Global energy parameter as 1.70 to remove the warning messages. In case of 2, keeping the energy parameter as 1.70, SCF gave errors in the 3^rd cycle. The lapw2.error file showed the following ?FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.22149 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 0.89041 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 4.0 'FERMI' - ADD 4.0 'FERMI' - SOS 0.0060.0090......0040.0250.000 'FERMI' - NOS ** Any suggestions if I have to change the energy parameter to a smaller value. Suddhasattwa Ghosh ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] Fermi + Syntax error
Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ 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] uplapw2.error
Check case.scf1up/dn. Does it look normal ? What are the largest eigenvalues (below 1.0 ??) and how many eigenvalues do you have. Compare this with NE in case.in2. Maybe you have to increase Emax in the last line of case.in1 On 11/27/2014 03:36 PM, Mohammed Abujafar wrote: Dear WIEN2k users, I am doing mBJ calculations for spinpolarized system.I got the following error after 12 cycles in the last step(runsp_lapw -i 160): in cycle 12ETEST: .01090522 CTEST: .0915287 LAPW0 END LAPW0 END LAPW1 END LAPW1 END FERMI - Error stop error After searching in the error message, I found the following: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.92842 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 24.35237 'FERMI' - ENERGY OF UPPER BOUND : 0.92842 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 24.35412 'FERMI' - ADD 23.64000 'FERMI' - SOS 0..........000 'FERMI' - NOS ** How can I remove this error?Thanks a lot in advance. With best regards Mohammed ___ 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/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] Error in LAPW2
Summary of possible causes and solutions: a) Something went wrong previously (wrong input, diverging scf) -- no reasonable eigenvalues - http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07669.html b) NUME is too small. Increase NUME and recompile. Also, check about NMATMAX and the matrix size (:RKM). - http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03197.html - http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08125.html c) Emax is too low in case.in1 (not enough eigenvalues) d) Change Fermi method (TEMPS 0.002 instead of TETRA in case.in2) - http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html e) Use more k-points On 11/19/2014 5:24 AM, Amine Slassi wrote: Hello, I tried to calculate the ground state energy of a metallic system. but the SCF stopped at LAPW2 with a errors message: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -9.35915 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.01236 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 62.0 'FERMI' - ADD 62.0 'FERMI' - SOS 0.......7900.0160.1041.340 'FERMI' - NOS ** ___ 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] Fermi surface in XCrySDen with data from wien2k parallel calculations
Dear Prof. Blaha and Wien2k users, I am trying to plot the Fermi surface in XCrySDen for a system with spin-orbit coupling. After I finish the self-consistency calculations by run_lapw -so -cc 0.0001 -i 40 -p I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p I then start the XCrySDEN and select File --- Open WIEN2k --- Fermi Surface (hit OK) --- Render Fermi Surface I then got error in reading the data. Note the panel of XCrySDen: Fermi Surface Preparation does not provide the case to run the calculations with spin-orbit coupling, that is, x lapw2 -so -fermi If I take off the -p option above, and I can plot the Fermi surface successfully. It makes me wonder whether I have missed some steps when -p option is used. I do notice that the file case.energy is empty when x lapw1 -p is executed. So I try running x sumpara -d after finishing x lapw2 -so -fermi - p, to no avail. I searched through the Wien2k archive and could not find a discussion on this issue. Your help/advice is appreciated. Jianxin
[Wien] help: EFERMI OUT OF ENERGY RANGE
Hi all, I am trying calulate the 3x3x3 supercell of PbTe, but the lapw2 gives Error info as below: 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -5.53796 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : -0.75197 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND :1000.0 'FERMI' - ADD 1000.0 'FERMI' - SOS 0.........0001.000 'FERMI' - NOS ** - My in1 file: WFFIL(WFPRI, SUPWF) 7.50 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 -2.70 0.002 CONT 1 20.30 0.000 CONT 1 0 -0.84 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 . 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -5.53 0.001 STOP 1 2 -1.15 0.002 CONT 1 20.30 0.000 CONT 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -10.5 2.0 4476 emin/emax/nband -- in2 file: TOT (TOT,FOR,QTL,EFG,FERMI) -10.53888.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) . --- Does it mean I need to add more bands in case.in1 or increase EMAX? Any suggestion is welcome. Thanks. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100802/0343db44/attachment.htm
Re: [Wien] EFERMI OUT OF ENERGY RANGE
Are you using an old Wien2k version? Using Wien2k version 13.1 and your struct file, I tried: init_lapw -b -sp -ecut -9 -numk 100 runsp_lapw The calculation seems to run fine without the error that you reported. On 11/14/2013 5:51 AM, Vivek Jain wrote: Dear All WIEN2k Users, i am using WIEN2k code for study of Heusler alloys Fe2MnSi on GaAs (100) substate. i attache case.struct case.klist file. i give 100 k-mesh points which gives 9 k-point. following error occured in LAPW2 after 3 cycle of SCF calculation. is k-point sufficient for this structure. RMT reduced by 3% and RMT*Kmax is 7.00. Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.69642 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 202.65201 'FERMI' - ENERGY OF UPPER BOUND : 0.69642 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 202.67979 'FERMI' - ADD 201.7 'FERMI' - SOS 0..........000 'FERMI' - NOS ** -- Warm Regards, Vivek Kumar Jain Department of Physics MLSU Udaipur 08824670200 ___ 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] Error during abc & gamma (4D) optimization of a monoclinic system
Dear wien2k users, During 4D optimization of a monoclinic system (file attached) I have obtained an error as described below; 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -4.50517 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND :3003.00451 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 112.0 'FERMI' - ADD 112.0 'FERMI' - SOS 0.........0003.156 'FERMI' - NOS ** What is the meaning of this error & how to get out of it? I have two more queries: (1) During 4D optimization, I am also expecting the change in the value of Gamma, but it remains the same along with all structures produced by x optimize & also in the case_default.struct the Gamma is not changing. why so? (2) In my structure, I have alpha=90 degree, beta = 104.15 degrees, Gamma=90 degree. Whether the code will change the beta of my structure or I have to change the lattice parameter a to b, b to c & c to a to produce alpha to beta, beta to gamma & gamma to alpha? Looking forward to your reply in this regard. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India Nb2Se3_all_min_initial.struct Description: Binary data ___ 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] Occupying high energy states without FERMI error
Dear Professor Blaha and Wien users, I am interested in states in conduction bands, but I am not interested to get a Fermi energy (and I have no Fermi error in the ground state run). I occupy some conduction states (removing some from valence bands) with some electrons by changing the weight files. If I use the Tetrahedral method, this leads to Fermi error in fermi.F at SOS. (TEMPS option in case.in2 is not ideal for my case). So I calculate the electron difference between NOS(1) and RNTOT in the NOS subroutine, and put this difference into case.inm as a background charge. Wien2k runs without an Fermi error message, but I wonder (1) whether this is a sound approach. (2) whether there is any other better method, besides creating a core hole in case.inc file. (3) whether this method can be used to treat photoemission, where electrons are knocked out of the system. Any comments and suggestions are welcome. If you need more information, I will be happy to provide. Thank you very much for your help and attention! Best wishes, Guoping ___ 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] xcrysden to plot Fermi surface
Dear Sir/Madam, My question may not be directly related to WIEN2k. When plotting Fermi surface using XCrysden, it says that case.in1 should be changed into unit 5. But if I change case.in1 to unit 5, I would always get an error message saying that kpoints in case.in1 is inconsistent with the kpoints in case.kgen. Should case.in1 be changed into unit 5?
[Wien] Need help please
Resp. AllIn calculation I am facing the following problem, please help me. Error in lapw2'FERMI -# of k-points in up and down not equal:'FERMI -k1, 224 225 check INPUTS OF LAPW1 With best regardssikander ___ 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] Fermi surface in XCrySDen with data from wien2k parallel calculations
Dear Jian-Xin, The Fermi surface can not be plotted from a parallel calculation because XCrysden needs the eigenvalues from a single case.output1* file. From a parallel calculation a separate case.output1* file is produced for each cpu. So to solve the problem you need to write a small script (eg. using awk) that combines the separate case.output1* files into one file. Let me know if you have problems with it. Best, David. Jian-Xin Zhu wrote: Dear Prof. Blaha and Wien2k users, I am trying to plot the Fermi surface in XCrySDen for a system with spin-orbit coupling. After I finish the self-consistency calculations by run_lapw -so -cc 0.0001 -i 40 -p I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p I then start the XCrySDEN and select File --- Open WIEN2k --- Fermi Surface (hit OK) --- Render Fermi Surface I then got error in reading the data. Note the panel of XCrySDen: Fermi Surface Preparation does not provide the case to run the calculations with spin-orbit coupling, that is, x lapw2 -so -fermi If I take off the -p option above, and I can plot the Fermi surface successfully. It makes me wonder whether I have missed some steps when -p option is used. I do notice that the file case.energy is empty when x lapw1 -p is executed. So I try running x sumpara -d after finishing x lapw2 -so -fermi -p, to no avail. I searched through the Wien2k archive and could not find a discussion on this issue. Your help/advice is appreciated. Jianxin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- David A. Tompsett Quantum Matter Group Cavendish Laboratory J. J. Thomson Avenue Cambridge CB3 0HE U.K. Tel: +44 7907 566351 (mobile) Fax: +44 1223 768140 http://www-qm.phy.cam.ac.uk/
[Wien] how to plot 3D fermi surface using XCrySDen
Dear all, I intended to plot the fermi surface by using XCrySDen. First I searched the maillist and found some suggestions I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p so I ran the above command in cluster and put the files produced in parallel mode, such as case.klist and case.output*, into one sigle file and then transfer them to my PC. But when the XCrySDen read the data, there came a error saying ERROR: while excuting exec ~/XCrySDen/bin/wn_readbakgen bakgen.def. So if I use the XCrySDen without calling the wien2k command, which kind of data did the program need to plot fermi surface? Thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101118/402b4a1a/attachment.htm
Re: [Wien] Fermi + Syntax error
Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ 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 with MPI parallization of LAWP1: FERMI - Error
Your .machines file seems okay. The error indicates that LAPW1 failed. Other than that, the error message doesn't look much more helpful. I'm guessing that is from the standard output/error file for the job. What about the case.dayfile, *.error files, or hidden dot files [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html ], any additional error messages in them that would help indicate further why it failed? You can search the mailing list archive [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html ] for the "orte_base_help_aggregate" or other keywords. For example, perhaps lapw1_mpi was compiled with the wrong blacs library: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07254.html On 10/11/2017 2:27 AM, saqib wrote: Dear WIEN2K users, I am currently trying to run a calculation for large organic molecule on WIEN 14.2. Due to nature of my system, K-point parallization is useless so I have to use MPI parallization. I am using following .machines file to run on node 'fermi' with 4 cores: lapw0:fermi:4 1:fermi:4 granularity:1 extrafine:1 While lapw0 runs without any problem, LAPW1/LAPW2 crashes with following message: . . [fermi:119828] 3 more processes have sent help message help-mpi-api.txt / mpi-abort [fermi:119828] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages mptest.scf1_1: No such file or directory. grep: *scf1*: No such file or directory FERMI - Error cp: cannot stat `.in.tmp': No such file or directory The same calculation runs without any problem for a single core. I will really appreciate if someone can help me resolve this issue. with best regards Saqib Javaid UNIST, Korea. ___ 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] Fermi surface in XCrySDen with data from wien2k parallel calculations
As far as I remember, xcrysden does not support -so It wants to read the eigenvalues from a filecase.output1 However, with spin-orbit the program lapwso creates case.outputso. Thus, try to fool xcrysden by cp case.outputso case.output1 (and use a similar trick for parallel calc.) Jian-Xin Zhu schrieb: Dear Prof. Blaha and Wien2k users, I searched through the archive again and found Prof. Blaha has suggested using cat case.output1_1 case.output1_2 ... case.output1 after the procedure x lapw1 -p x lapwso -p x lapw2 -so -fermi -p and render the Fermi surface in xcrysden. I will give it a try. An issue not related to -p option --- Even if I can display the Fermi surface in the Xcrysden for my PM case with spin-orbit coupling, the displayed Fermi surface does not make any sense, when I check it with the band spaghetti plot. Is this the issue of XCrySDen? Also I noticed in the case folder, the case.in1c is empty but the case.in2c is not empty. It was just because of the file case.in1c being empty that I failed to run x kgen -so. Of course, I also failed to run x lapw1 -c and x lapwso -c. Thanks, Jianxin On Jan 14, 2010, at 4:10 PM, Jian-Xin Zhu wrote: Dear Prof. Blaha and Wien2k users, I am trying to plot the Fermi surface in XCrySDen for a system with spin-orbit coupling. After I finish the self-consistency calculations by run_lapw -so -cc 0.0001 -i 40 -p I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p I then start the XCrySDEN and select File --- Open WIEN2k --- Fermi Surface (hit OK) --- Render Fermi Surface I then got error in reading the data. Note the panel of XCrySDen: Fermi Surface Preparation does not provide the case to run the calculations with spin-orbit coupling, that is, x lapw2 -so -fermi If I take off the -p option above, and I can plot the Fermi surface successfully. It makes me wonder whether I have missed some steps when -p option is used. I do notice that the file case.energy is empty when x lapw1 -p is executed. So I try running x sumpara -d after finishing x lapw2 -so -fermi -p, to no avail. I searched through the Wien2k archive and could not find a discussion on this issue. Your help/advice is appreciated. Jianxin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Jian-Xin Zhu, Ph.D Theorertical Division, MS B262 Los Alamos National Laboratory Los Alamos, NM 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Emai: jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations
Dear Prof. Blaha, It works! Do you have a comment on my following observation? Also I noticed in the case folder, the case.in1c is empty but the case.in2c is not empty. It was just because of the file case.in1c being empty that I failed to run x kgen -so. Of course, I also failed to run x lapw1 -c and x lapwso -c. Thanks for the help. Jianxin On Jan 15, 2010, at 1:52 AM, Peter Blaha wrote: As far as I remember, xcrysden does not support -so It wants to read the eigenvalues from a filecase.output1 However, with spin-orbit the program lapwso creates case.outputso. Thus, try to fool xcrysden by cp case.outputso case.output1 (and use a similar trick for parallel calc.) Jian-Xin Zhu schrieb: Dear Prof. Blaha and Wien2k users, I searched through the archive again and found Prof. Blaha has suggested using cat case.output1_1 case.output1_2 ... case.output1 after the procedure x lapw1 -p x lapwso -p x lapw2 -so -fermi -p and render the Fermi surface in xcrysden. I will give it a try. An issue not related to -p option --- Even if I can display the Fermi surface in the Xcrysden for my PM case with spin-orbit coupling, the displayed Fermi surface does not make any sense, when I check it with the band spaghetti plot. Is this the issue of XCrySDen? Also I noticed in the case folder, the case.in1c is empty but the case.in2c is not empty. It was just because of the file case.in1c being empty that I failed to run x kgen -so. Of course, I also failed to run x lapw1 -c and x lapwso -c. Thanks, Jianxin On Jan 14, 2010, at 4:10 PM, Jian-Xin Zhu wrote: Dear Prof. Blaha and Wien2k users, I am trying to plot the Fermi surface in XCrySDen for a system with spin-orbit coupling. After I finish the self-consistency calculations by run_lapw -so -cc 0.0001 -i 40 -p I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p I then start the XCrySDEN and select File --- Open WIEN2k --- Fermi Surface (hit OK) --- Render Fermi Surface I then got error in reading the data. Note the panel of XCrySDen: Fermi Surface Preparation does not provide the case to run the calculations with spin-orbit coupling, that is, x lapw2 -so -fermi If I take off the -p option above, and I can plot the Fermi surface successfully. It makes me wonder whether I have missed some steps when -p option is used. I do notice that the file case.energy is empty when x lapw1 -p is executed. So I try running x sumpara -d after finishing x lapw2 -so - fermi -p, to no avail. I searched through the Wien2k archive and could not find a discussion on this issue. Your help/advice is appreciated. Jianxin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] need your help
Wrong input [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11451.html ] can include a bad struct file. On 10/26/2015 2:14 AM, sikander Azam wrote: Dear Yesterday the problem with the run -in1new 1 has been solved but now I am facing this problem, Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -1.27904 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 1.87113 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 18.0 'FERMI' - ADD 18.0 'FERMI' - SOS 0.....0001.....750 'FERMI' - NOS ** please help me in this regard. Regards SIkander On Sun, Oct 25, 2015 at 10:58 AM, sikander Azam <sikander.physi...@gmail.com <mailto:sikander.physi...@gmail.com>> wrote: Dear Sir Gavin Abo Thanks sir for your help. Regards Sikander On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo <gs...@crimson.ua.edu <mailto:gs...@crimson.ua.edu>> wrote: Search the mailing list archive [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ]. When E-bottom and E-top are both -200, that typically indicates that something is likely wrong with the struct file [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html ]. On 10/25/2015 11:34 AM, sikander Azam wrote: Dear All Please help me in fixing the following error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Regards SIkander ___ 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] need your help
Dear Yesterday the problem with the run -in1new 1 has been solved but now I am facing this problem, Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -1.27904 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 1.87113 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 18.0 'FERMI' - ADD 18.0 'FERMI' - SOS 0.....0001.....750 'FERMI' - NOS ** please help me in this regard. Regards SIkander On Sun, Oct 25, 2015 at 10:58 AM, sikander Azam <sikander.physi...@gmail.com > wrote: > Dear Sir Gavin Abo > Thanks sir for your help. > Regards > Sikander > > On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > >> Search the mailing list archive [ >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ]. >> >> When E-bottom and E-top are both -200, that typically indicates that >> something is likely wrong with the struct file [ >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html >> ]. >> >> >> On 10/25/2015 11:34 AM, sikander Azam wrote: >> >> Dear All >> Please help me in fixing the following error >> ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET >> 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found >> for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in >> LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom >> -200.00000 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits >> found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error >> in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - >> E-bottom -200.0 E-top -200.0 >> Regards >> SIkander >> >> >> ___ >> 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] error in Fermi
Dear Wien2k users, I am running SCF for a 64 atomic cell spinel with spin polarization and GGA. However at the 4th iteration it shows an error as below; " 'FERMI' - INTEGRATION FAILED.STOP IN DOS 'FERMI' - RESULT OF INTEGRATION: 447.0; SHOULD BE: 448.0 The simulation has been stopped at the 4th cycle showing the above error, Looking forward to your suggestions. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Error during abc & gamma (4D) optimization of a monoclinic system
The 4D is option 7 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html , https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html ]: [7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice) I think that only worked correctly when the gamma angle was the one that was greater than 90 (e.g., in your case it would likely need to be alpha=90 degrees, beta = 90 degrees, Gamma=104.15 degrees), refer to: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html On 8/23/2020 11:42 AM, shamik chakrabarti wrote: Dear wien2k users, During 4D optimization of a monoclinic system (file attached) I have obtained an error as described below; 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -4.50517 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND :3003.00451 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 112.0 'FERMI' - ADD 112.0 'FERMI' - SOS 0.........0003.156 'FERMI' - NOS ** What is the meaning of this error & how to get out of it? I have two more queries: (1) During 4D optimization, I am also expecting the change in the value of Gamma, but it remains the same along with all structures produced by x optimize & also in the case_default.struct the Gamma is not changing. why so? (2) In my structure, I have alpha=90 degree, beta = 104.15 degrees, Gamma=90 degree. Whether the code will change the beta of my structure or I have to change the lattice parameter a to b, b to c & c to a to produce alpha to beta, beta to gamma & gamma to alpha? Looking forward to your reply in this regard. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Error during abc & gamma (4D) optimization of a monoclinic system
Dear Prof. Gavin, If I change a to b, b to c & c to a to make alpha to beta, beta to gamma & gamma to alpha the produced structure shows unphysical RMTs for all the atoms.: 1 for Nb & 0.51 for Se. What to do? with regards, On Mon, 24 Aug 2020 at 16:07, Gavin Abo wrote: > The 4D is option 7 [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html > , > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html > ]: > > [7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice) > > I think that only worked correctly when the gamma angle was the one that > was greater than 90 (e.g., in your case it would likely need to be alpha=90 > degrees, beta = 90 degrees, Gamma=104.15 degrees), refer to: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html > > > On 8/23/2020 11:42 AM, shamik chakrabarti wrote: > > Dear wien2k users, > > During 4D optimization of a monoclinic system > (file attached) I have obtained an error as described below; > > 'FERMI' - EFERMI OUT OF ENERGY RANGE > 'FERMI' - STOP IN EFI > 'FERMI' - ENERGY OF LOWER BOUND : -4.50517 > > 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 > > 'FERMI' - ENERGY OF UPPER BOUND :3003.00451 > > 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 112.0 > > 'FERMI' - ADD 112.0 > > 'FERMI' - SOS 0.........0003.156 > > 'FERMI' - NOS ** > > What is the meaning of this error & how to get out of it? > > I have two more queries: > (1) During 4D optimization, I am also expecting the change in the value of > Gamma, but it remains the same along with all structures produced by x > optimize & also in the case_default.struct the Gamma is not changing. why > so? > > (2) In my structure, I have alpha=90 degree, beta = 104.15 degrees, > Gamma=90 degree. Whether the code will change the beta of my structure or I > have to change the lattice parameter a to b, b to c & c to a to produce > alpha to beta, beta to gamma & gamma to alpha? > > Looking forward to your reply in this regard. Thanks in advance. > > with regards, > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Error in Fermi surface for GGA+U+SOC calculations
Dear Prof Blaha, Thank you for the reply. I have done the following steps and still the error persists. x lapw1 -up -p x lapw1 -dn -p x lapwso -orb -up -p Then I have concatenated all the case.outputso_* files (all the 72 case.output files) into a single case.output1 file. then performed x lapw2 -so -fermi -up -p After that I opened xcrysden and clicked Render Fermi surface, but then I get an error ERROR:while executing wn_readbands program !!! Error message: STOP OPEN FAILED. I have tried multiple times but still not able to solve the error. For GGA+SOC without U, I have been able to plot the fermi surface, but with GGA+SOC+U I am having problems. Please provide some suggestions. Sincerely, Anup Pradhan Sakhya ___ 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] Error - Fermi level was not found for doping
Dear Users,After successful attempt of electronic, optical and magnetic properties, I tried to run Boltztrap calculation.In an alloyed compound with different doping level concentrations, I encountered below error. "Error - Fermi level was not found for doping" Please suggest me:What does it mean and how to overcome this situation. Thanks in advance and help will be highly appreciated. Thank youChin___ 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] DSTART Error duiring TiC initialization
Meanwhile, the problem about Fermi energy is still. After SCF finished, I ran bandstructure in Tasks. I uesed the fermi energy from the last cycle in SCF calculation, which is exactly same as the value pointed in edit case.insp window - I didn't run x irrep -p or x lapw2 -band -qtl -c -p. The bandstructrue I calculated is in same figure as that of usersguide but in higher Fermi energy. Why it happened? I don't know. Maybe you have done it for a different lattice parameter ? (eg. AFTER optimize, without restoring the exp. case ?)
[Wien] Larger basis at higher energy scales
Dear Dr. Blaha and Wien2k Users, I am interested in the constraint excited states calculation a few eV about the Fermi level, so I have to add a few local orbitals at those higher energies (see my case.in1 below). I also use LAPW basis instead of APW (which is not flexible for delocalized states). But since wien2k is restricted to one local basis for each atom, I can not increase anymore. As a result, WIEN2k gave me FERMI - Error. The program stops at LAPW2, with uplapw2.error as Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.59917 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 70.04360 'FERMI' - ENERGY OF UPPER BOUND : 0.59917 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 70.04377 'FERMI' - ADD 69.72319 'FERMI' - SOS 0..........000 'FERMI' - NOS ** ** testerror: Error in Parallel LAPW2 I can see that the number of states are not counted correctly. My question is whether there are other ways to eliminate Fermi errors. Would using TEMP instead of Tetra in in2 work? Any help is greatly appreciate! The following is my case.in1 WFFIL EF=.599146891400 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -6.50 0.001 STOP 0 10.30 0.000 CONT 0 1 -3.97 0.001 STOP 0 20.30 0.005 CONT 0 21.00 0.000 CONT 0 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -7.93 0.001 STOP 0 10.30 0.000 CONT 0 1 -4.96 0.001 STOP 0 20.30 0.005 CONT 0 21.20 0.000 CONT 0 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -7.93 0.001 STOP 0 10.30 0.000 CONT 0 1 -4.96 0.001 STOP 0 20.30 0.005 CONT 0 21.20 0.000 CONT 0 K-VECTORS FROM UNIT:4 -12.0 5.0 145 emin / de (emax=Ef+de) / nband Thank you so much! Best regards, Guoping ___ 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] Error in Fermi surface for GGA+U+SOC calculations
Dear All, I am having problems in calculating the Fermi surface of a system using GGA+SOC+U. I have calculated DOS and band structure and the calculations were fine. For Fermi surface calculations I performed the following steps: x kgen x lapw1 -orb -up -p x lapw1 -orb -dn -p x lapwso -orb -up -p cp case.outputso_1 case.outputso_1...> case.output1 x lapw2 -so -fermi -p But then I am getting an error Error in LAPW2 'LAPW2' - can't open unit: 18 'LAPW2' -filename: case.vsp 'LAPW2' - status: old form: formatted I have a doubt on the steps that I have performed. Please suggest me what mistake I have done. Sincerely, Anup Pradhan Sakhya ___ 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] more on LAPW2 weight and Fermi
I have been able to locate the source of the error. The weight files generated by lapw2 are supposed to have the actual value of EF in the first line. With the TETRA or GAUSS choices, they do. With the TEMP choice, they are displaced by exactly 30*T. Correspondingly, JOINT uses a wrong Fermi energy. ___ 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] Error in fermi energy of graphene
Hello Professor I am running wien version 2009 and 2013 on Centos 5.6 operating system and ifort 11.1 compiler. My purpose is calculating electronic and optical properties of graphene, My structure details are: a= b= 2.46, c=10, space group =H, alpha=beta=90 and gamma=120 C1=0.333, 0.666, 0.5 C2=0.666, 0.333, 0.5 My input file are: Separating energy = -6 Ry, RKmax=8, Gmax=14, kpoint=800, -cc 0.0001 convergence But I can't obtain correct data for Fermi energy which the Fermi energy is situated in valence band. Approximately, the Fermi energy must be about -0.056 Ry in correct conditions, but I obtain -0.088 Ry. What is problem in your opinion? -- *Sincerely Yours* Jaafar Jalilian *Senior Researcher* *Young Researchers and Elite Club, Islamic Azad University, Kermanshah, Iran.* ___ 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] Need your help please
In a spin-polarized case, you have to calculate both spins (up and dn), before you can run x lapw2 -up -fermi Probably this cannot be done directly in xcrysden, but you need to execute x lapw1 -dn in a terminal window. On 05/05/2015 01:40 PM, Sikander Azam wrote: Resp. All Calculating the Fermi surface, I am facing the following problem, please help me. Error in lapw2 'FERMI -# of k-points in up and down not equal: 'FERMI -k1, 224 225 check INPUTS OF LAPW1 With best regards sikander ___ 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/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] Fermi surface in XCrySDen with data from wien2k parallel calculations
Dear David and Prof. Blaha, I used cat command to glue all files case.output1_* into a single file case.output1 and it worked fine. I didn't use the awk program yet. If David have such a program, I would like to have it. You may send it directly to jxzhu at lanl.gov. Thanks a lot for the help. Jianxin On Jan 15, 2010, at 5:05 AM, David Tompsett wrote: Dear Jian-Xin, The Fermi surface can not be plotted from a parallel calculation because XCrysden needs the eigenvalues from a single case.output1* file. From a parallel calculation a separate case.output1* file is produced for each cpu. So to solve the problem you need to write a small script (eg. using awk) that combines the separate case.output1* files into one file. Let me know if you have problems with it. Best, David. Jian-Xin Zhu wrote: Dear Prof. Blaha and Wien2k users, I am trying to plot the Fermi surface in XCrySDen for a system with spin-orbit coupling. After I finish the self-consistency calculations by run_lapw -so -cc 0.0001 -i 40 -p I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p I then start the XCrySDEN and select File --- Open WIEN2k --- Fermi Surface (hit OK) --- Render Fermi Surface I then got error in reading the data. Note the panel of XCrySDen: Fermi Surface Preparation does not provide the case to run the calculations with spin-orbit coupling, that is, x lapw2 -so -fermi If I take off the -p option above, and I can plot the Fermi surface successfully. It makes me wonder whether I have missed some steps when -p option is used. I do notice that the file case.energy is empty when x lapw1 -p is executed. So I try running x sumpara -d after finishing x lapw2 -so - fermi -p, to no avail. I searched through the Wien2k archive and could not find a discussion on this issue. Your help/advice is appreciated. Jianxin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- David A. Tompsett Quantum Matter Group Cavendish Laboratory J. J. Thomson Avenue Cambridge CB3 0HE U.K. Tel: +44 7907 566351 (mobile) Fax: +44 1223 768140 http://www-qm.phy.cam.ac.uk/ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Jian-Xin Zhu, Ph.D Theorertical Division, MS B262 Los Alamos National Laboratory Los Alamos, NM 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Emai: jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov
Re: [Wien] Fermi + Syntax error
Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ 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
Re: [Wien] Error in Fermi surface for GGA+U+SOC calculations
Does your structure for this SO+U case allow a shifted k-mesh [1]? If so, make sure during "x kgen" that you selected the non-shifted k-mesh as the XCrySDen website [2] says: "File-->Open WIEN2k ...-->Fermi Surface Pops-up a task window for Fermi surface creation. After several steps the Fermi surface is hopefully drawn as 3D isosurface. This feature is EXPERIMENTAL, please be careful !!! So far it was tested on a few spin non-polarized and spin-polarized systems. (Currently the *shift of the k-mesh is not allowed*.)" As I recall, serial case.outputso file used with the XCrySDen fermi surface program ran fine [3]. So likely it will run fine too when the parallel outputso files are combined: cat case.outputso_1 case.outputso_2 ... > case.output1up Previously, you mentioned that SO (without U) ran fine. I would anticipate differences in values in the files, but likely formatting of the files would be the same. Have you compared the formatting of case.output1up file between the SO (without U) and SO+U calculations. Any differences? XCrySDen 1.5.60 might have to patched if you are using too many k-points or bands [5, 6]. Any error messages in the file case.outputbaup? If you need further help, can you send a link to the SO+U files for the case below to the mailing list (or to my personal email)? I believe at least the files case.struct, case.klist, case.clmdn, case.outputkgen, and case.output1up are needed to open and execute "Render Fermi Surface" in XCrySDen. [1] http://susi.theochem.tuwien.ac.at/reg_user/faq/kgen.html [2] http://www.xcrysden.org/doc/wien.html#fermi [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02058.html [4] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17831.html [5] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15219.html [6] http://www.democritos.it/pipermail/xcrysden/2015-October/001753.html On 8/13/2018 11:14 AM, Anup Shakya wrote: Dear Prof. Blaha, Sorry to disturb you again. I have followed all the steps as suggested by you. x lapw1 -up -p x lapw1 -dn -p x lapwso -orb -up -p I have concatenated all the case.output files into a single file case.output1up then performed x lapw2 -so -fermi -up -p, opened xcrysden and clicked Render Fermi surface. I still get an error ERROR: while executing exec/usr/lib/xcrysden/wn_readbakgen bakgen.def I created a new directory and performed the calculations from scratch again but still the error persists. I have done non magnetic GGA+SOC+U calculations. Does the command change for this type of calculations. I would be grateful to you if you could suggest me where I went wrong. I did search the previous posts but its not helpful for this problem. Anup Pradhan Sakhya ___ 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] error in lapw2
Dear all users. I install the latest version of WIEN2k (13.1) I try to calculate the optic properties : 1-x kgen (with 2) 2-x lapw1 -c 3-change fermi in place tot (case.in2c) 4-x lapw2 -c -fermi and I get this error At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy') Fortran runtime error: Bad real number in item 0 of list input 2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w error: command /home/berber/wien/lapw2c lapw2.def failed I waiting for your help best regards ___ 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] Wien Digest, Vol 39, Issue 3
Dear Users I do optic calc. for MgB2, and faced to many errors and problems. 1) when I do initial calc. I enter 2000 k-points, but there is 1 k-point in klist-file. this problems sometimes is appeared, and when I do again, it vanished. 2) when DOS calculation, in x-tetra below massage is appeared: input/output Error 153: input file ended In precedure: main program At line: 113 statement: luist.Directed read unit:5 connected to: MgB2-int Form: formatted Access :sequential Records Read:29 Records written: e error: command / root / wien2k / tetra? tetra.def failed ?there isnt such a file 3) when I do optic calc. (x-lapw-fermi) this error is appeared: 'fermi' -number of k-points inconsistent when reading kgen 'fermi' -check IN1 and kgen files! when scf-run, the number of cycle is much less in comparison formerly.I guess for this reason, these errors is appeared. Please guide me. Hadidi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080821/e33e2751/attachment.html
[Wien] lapw2 error.
I don't know if -almd and -band works properly together. Never tried. In any case, check your lapw2.def and case.in2(c) file. The -band option should change TETRA to ROOT and ALSO set QTL (instead of TOT or FOR) in case.in2. If the Fermi-method is still TETRA, it stops since it finds out that you bandstructure-kmesh is of course incompatible with TETRA. Am 12.11.2012 08:08, schrieb Song, Young Joon: Dear All. Hello. I use the WIEN2k-version 11.1 and the implemented Wien2TRIQS. Test material is 'SrVO3' and LDA calculation is converged. But, I got error message when I run 'x lapw2 -almd -band' like below. Error in LAPW2 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! Please, give me a advice. Thank you. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
Re: [Wien] error in Fermi
02.10.2023 09:49, shamik chakrabarti wrote: at the 4th iteration it shows an error as below; " 'FERMI' - INTEGRATION FAILED.STOP IN DOS 'FERMI' - RESULT OF INTEGRATION: 447.0; SHOULD BE: 448.0 Program couldn't find one electron that maybe has too high energy. Maybe you have some unusual system, or some error, wrong lattice parameter, ghostbands? Or you calculate excited state and has removed one electron from case.in2, case.inm? Without details it hard to say. Best regards Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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 about -band option in lapw2
Dear Wien2k users, According to UG, -band opt is valid in lapw2.However, when I try to run: x lapw2 -band -alm It gives the error looks like: [bwan@physicshpc NiO]$ cat lapw2.error Error in LAPW2 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! Since the case.klist_band is working with spaghetti and irrep,I am not sure what the problem might be.Or could it be a wien2k bug? Regards, Bo Wan ___ 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] FERMI' - INTEGRATION FAILED.
Dear Wien2k users, I have started a simulation on metal doped LiMO2. Pristine LiMO2 was completed smoothly. However, when doping with some other metal partially in place of M, the volume optimization was run smoothly for -5 & -3 % case.struct. The error appeared when it started to simulate -1% case.struct. The error is 'FERMI' - INTEGRATION FAILED.STOP IN DOS 'FERMI' - RESULT OF INTEGRATION: 215.89806; SHOULD BE: 216.0 I am using 2 k-points for 32 atomic cell with AFM configuration. I am using -orb -nlvdw. Looking forward to your response in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] how to plot 3D fermi surface using XCrySDen
Fermi surfaces with WIEN2k AND spin-orbit coupling are not supported by standard xcrysden. A quick test you could make is to a) test it first without parallelization: b) cp case.outputso case.output1 can it now plot the FS ? If not, you need to download the source code and modify some scripts/programs to allow this. The relevant routines are probablyTcl/fs/wnFS.tcland F/wn_readbands.f In the tcl script you can see that it will always use case.output1(up/dn), but not case.outputso (creation of the def file). Then it executes the fortran programreadbands and I'm not sure if this can read the outputso file properly. You may need to adjust it. The error in wn_readbakgen is probaly a follow-up error (unless you do not have case.outputkgen). Am 18.11.2010 03:03, schrieb Bin Shao: Dear all, I intended to plot the fermi surface by using XCrySDen. First I searched the maillist and found some suggestions I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p so I ran the above command in cluster and put the files produced in parallel mode, such as case.klist and case.output*, into one sigle file and then transfer them to my PC. But when the XCrySDen read the data, there came a error saying ERROR: while excuting exec ~/XCrySDen/bin/wn_readbakgen bakgen.def. So if I use the XCrySDen without calling the wien2k command, which kind of data did the program need to plot fermi surface? Thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] xcrysden to plot Fermi surface
You are using an old version of xcrysden. The new version does not suggest these changes anymore. You do not need to follow the steps listed in xcrysden, but can do all this (except the real plotting, i.e. the last step) by hand. You need: A very dense UNSHIFTED k-mesh.(x kgen) run x lapw1with this mesh x lapw2 -fermi Now call xcrysden and just visualize the FS. Am 13.04.2012 23:21, schrieb Yundi Quan: Dear Sir/Madam, My question may not be directly related to WIEN2k. When plotting Fermi surface using XCrysden, it says that case.in1 should be changed into unit 5. But if I change case.in1 to unit 5, I would always get an error message saying that kpoints in case.in1 is inconsistent with the kpoints in case.kgen. Should case.in1 be changed into unit 5? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] How to reduce the number of energy bands being calculated
Dear Wien community, I want to render the Fermi surface of a system with a few hundreds of atoms. Are there any ways to force the calculation just to find the bands near the Fermi level? I have done some tests using Copper. I increased Emin in case.in1 from default (-9.0) to -2.0, there was an error in finding the Fermi energy. This was the default case.in1 file: WFFIL EF=.478187426925 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -5.36 0.001 STOP 1 20.30 0.005 CONT 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 0.519 emin / de (emax=Ef+de) / nband Best, Fermin ___ 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] Error in fermi energy of graphene
Approximately, the Fermi energy must be about -0.056 Ry in correct conditions, but I obtain -0.088 Ry. The arbitrariness of Ef is dicussed in FAQ: http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html I would suggest not to be concerned about the value of Ef at all, as long as the band structure is OK. Instead, please make sure that your k-mesh includes the Dirac points. (Perhaps you need an non-shifted mesh). Oleg ___ 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] Error in Fermi surface for GGA+U+SOC calculations
Probably a trivial error in my instructions: In a spin-polarized case the concatenation must of course go into case.output1up On 08/13/2018 11:32 AM, Anup Shakya wrote: Dear Prof Blaha, Thank you for the reply. I have done the following steps and still the error persists. x lapw1 -up -p x lapw1 -dn -p x lapwso -orb -up -p Then I have concatenated all the case.outputso_* files (all the 72 case.output files) into a single case.output1 file. then performed x lapw2 -so -fermi -up -p After that I opened xcrysden and clicked Render Fermi surface, but then I get an error ERROR:while executing wn_readbands program !!! Error message: STOP OPEN FAILED. I have tried multiple times but still not able to solve the error. For GGA+SOC without U, I have been able to plot the fermi surface, but with GGA+SOC+U I am having problems. Please provide some suggestions. Sincerely, Anup Pradhan Sakhya ___ 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
[Wien] Fermi + Syntax error
Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ 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] Fermi + Syntax error
There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ 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] error in lapw2
I repeat the calculation using the original case.in2c x kgen (2) x lapw1 x lapw2 -fermi STOP LAPW2 - FERMI; weighs written 3.6u 0.0s 0:03.70 99.7% 0+0k 0+11520io 0pf+0w Le Jeudi 19 décembre 2013 8h49, Peter Blaha pbl...@theochem.tuwien.ac.at a écrit : Please repeat the calculations, but use the original case.in2c file (maybe you made an error during editing this file). Then do: x kgen (2) x lapw1 (you don't need -c, this is done automatically) x lapw2 -fermi (do NOT edit case.in2c before) On 12/18/2013 05:31 PM, berber mo wrote: Dear all users. I install the latest version of WIEN2k (13.1) I try to calculate the optic properties : 1-x kgen (with 2) 2-x lapw1 -c 3-change fermi in place tot (case.in2c) 4-x lapw2 -c -fermi and I get this error At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy') Fortran runtime error: Bad real number in item 0 of list input 2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w error: command /home/berber/wien/lapw2c lapw2.def failed I waiting for your help best regards ___ 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.at WWW: 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 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] Larger basis at higher energy scales
Dear Dr. Blaha, Thank you so much for your great help! I was unaware of the new feature HELOs and HDLO. I just downloaded WIen19 version. I will try to use them in my calculation. I am sorry that I forgot to mention that I need states both a few eV above the Fermi level up to several Rydberg above the Fermi level, which covers 130 bands from 3s,3p above. I want to describe all of them accurately. My system is FeNi3. I created my own weight file (which is read into my modified wien code, see an example below) and nearly all the band states are partially occupied.You are correct in general APW is quite flexible, but not in my case with so many states . I tested several compounds and found that LAPW basis leads to fewer FERMI errors, but I am not entirely whether this is due to the difference between APW and LAPW basis or not. Also my case.in1 does not lead to the same Fermi error message when I work on the ground state calculation or fewer states occupied in conduction bands. 3d-lo is not needed in the beginning. It is when I have more states occupied in the conduction band range, where this error message appears. Here is my case.weightdn 1st k point ENERGYOCC wien weight -7.028525570298 0.9655769771D+00 0.13717373905318D-02 -7.026380887859 0.9774915802D+00 0.13717390249081D-02 -7.026364863146 0.9641420436D+00 0.13717371936960D-02 -6.963105821346 0.9684097144D+00 0.13717377791103D-02 -6.960884433752 0.9241965826D+00 0.13717317142089D-02 -6.960863985385 0.9681157351D+00 0.13717377387840D-02 -5.955580145632 0.9727476037D+00 0.13717383741569D-02 ... 0.551102177130 0.99654806344721D+00 0.13670069457438D-02 0.556450855740 0.99979910735537D+00 0.13714665395821D-02 0.557215914130 0.99891542054497D+00 0.13702543491701D-02 0.598361667748 0.86195838931551D+00 0.11823846218320D-02 <---Fermi energy 0.614426820474 0.21955408776520D-01 0.30117158815528D-04 0.616258443618 0.61299145119382D-02 0.84086618819453D-05 0.620265725818 0.63525870932193D-04 0.87141112389839D-07 0.671961904610 0.20208405018240D-03 0.27720720189629D-06 2.523661999828 0.60120208311812D-04 0.82469421552554D-07 2.535036138282 0.77696873303722D-04 0.10658007311896D-06 2.557885989252 0.19321304918263D-03 0.26503847624503D-06 2.561145153263 0.16466297198602D-03 0.22587513303980D-06 2.570553631703 0.47163224554491D-04 0.64695781281880D-07 2.573893684513 0.96953048385584D-04 0.13299457940409D-06 2.764459110536 0.14599878318928D-04 0.20027267927199D-07 2.765906180448 0.17919946692148D-04 0.24581545531067D-07 2.786646061603 0.12925884883145D-04 0.17730980635316D-07 2.787413941376 0.40356598962982D-05 0.55358846314104D-08 2.790360218136 0.35673794370040D-04 0.48935246049437D-07 2.808193555479 0.17264394477140D-04 0.23682296950809D-07 One side mark on WIEN update: Is it possible that you keep those old comments and remarks inside the modified codes? I found the new version has fewer comment lines. I am grateful if you give me further comments and suggestions. Thanks a lot again! Best regards, Guoping From: Wien on behalf of Peter Blaha Sent: Wednesday, July 24, 2019 4:40 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Larger basis at higher energy scales Hi, I don't know which system it is, but definitely the case.in1 file cannot work. Also a couple of other statements are definitely wrong, see below. > I am interested in the constraint excited states calculation a few eV > about the Fermi level, so I have to add a few local orbitals at those > higher energies (see my case.in1 below). I also use LAPW basis instead > of APW (which is not flexible for delocalized states). But since wien2k > is restricted to one local basis for each atom, I can not increase > anymore. Why do you think that APW is not flexible for delocalized states I don't think this is true. If you just want states "a few eV" above EF, probably nothing is necessary, but eventually you could add a HDLO. Why do you think WIEN2k is restricted to one local basis function/atom ??? Since a couple of years one can add multiple LOs (see eg. the NMR code), but they have to be sufficiently separated in energy . As a result, WIEN2k gave me > FERMI - Error. The program stops at LAPW2, with uplapw2.error as > Error in LAPW2 > 'FERMI' - EFERMI OUT OF ENERGY RANGE > 'FERMI' - STOP IN EFI > 'FERMI' - ENERGY OF LOWER BOUND : 0.59917 > 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 70.04360 > 'FERMI' - ENERGY OF UPPER BOUND : 0.59917 > 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 70.04377 > 'FERMI' - ADD 69.72319 > 'FERMI' - SOS 0..........000 > 'FERMI' - NOS *
Re: [Wien] Need your help please
Resp. P.BlahaThanks sir for your kind reply.with best regardssikander On Tuesday, May 5, 2015 5:33 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: In a spin-polarized case, you have to calculate both spins (up and dn), before you can run x lapw2 -up -fermi Probably this cannot be done directly in xcrysden, but you need to execute x lapw1 -dn in a terminal window. On 05/05/2015 01:40 PM, Sikander Azam wrote: Resp. All Calculating the Fermi surface, I am facing the following problem, please help me. Error in lapw2 'FERMI -# of k-points in up and down not equal: 'FERMI -k1, 224 225 check INPUTS OF LAPW1 With best regards sikander ___ 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.at WIEN2k: 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] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m
Dear Prof Blaha, I have performed non magnetic spin polarized calculations using runsp_c_lapw -orb. I have not shifted the k-mesh for FS calculations. I couldn't use the command x kgen -so for FS calculations as I got the following error. forrtl: severe (24): end of file during read, unit 20, file/case.ksym error command: /home/kbmaiti/wien2k/kgen kgen.def failed. So I used x kgen 3 kpoints no shift x lapw1 - up x lapwso cp case.outputso case.output1 x lapw2 - so - fermi I don't think there is any problem with the FS calculations as it is matching with the bandstructure calculations. The only problem is the lowering of the symmetry with SOC from 48 to 16 number of symmetry operations though the structure is still cubic for magnetization direction along 0 0 1 axis. Due to this lowering of symmetry the band structure plot along G-X and X-G is different. But experimentally if one measures the bandstructure or the FS of this material it should be the same because experimentally the structure is cubic. So my question is whether non magnetic spin polarized calculations with U and SOC is at all reliable to match or analyze the experimental results. The only reason for doing non magnetic spin polarized calculations was to take into account the strong correlation of R 4f states. I am confused. Please clarify. Sincerely, Anup Pradhan Sakhya On Mon, Nov 5, 2018, 1:23 PM Anup Shakya Dear All, > I have done non-magnetic GGA+SOC+U calculations with U and J for a > material containing rare earth element. Without SOC and U the Fermi surface > is 4 fold symmetric but when I performed GGA+SOC+U calculations the Fermi > surface is not 4 fold symmetric. Before applying SOC the position of the > atoms were as follows: > Atom X Mult =1 0.0 0.0 0.0 > Atom Y Mult 6 0.207 0.5 0.5 > After SOC the a,b,c values and the symmetry i.e, Pm3m is the same as > before but now the Y positions has split into two non-equivalent atoms as > shown below. > Atom Y 2 Mult 4 0.207 0.5 0.5 > Atom Y 3 Mult 2 0.5 0.5 0.207. > The position and the multiplicity of X atom is unchanged. I think probably > because of SOC the equivalent atoms have changed into non-equivalent atoms > and led to the anisotropy in the band structure along the G-X and X-G > direction and also 4 fold symmetry is not there in the Fermi surface > calculations. But if I want to compare the obtained band structure or the > Fermi surface with the ARPES results then it doesn't make sense because the > Fermi surface should be 4 fold symmetric. I do not know what to do. If you > need any more information then please let me know. Please provide some > suggestions as to preserve the 4 fold symmetry along with GGA+SOC+U > calculations. Any suggestion would be very much valuable for me. > > Sincerely, > Anup Pradhan Sakhya, > TIFR, India > > > > ___ 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] Inconsistency in kgen
Dear Prof. Peter Blaha, I think I found another issue with kgen -1 mode especially concerned with I4/mmm symmetry. As previously mentioned, the '-1' mode of kgen generates uneven k divisions, as you rightly pointed out. However, I've observed potential issues with the weight of the uneven k mesh, particularly in the context of I4/mmm symmetry (and possibly other symmetries as well). This discrepancy appears to lead to inaccuracies in determining the Fermi energy. Here is how I benchmarked: 1. run_lapw -p till converge for CaFe2As2 and 10 10 10 shift kmesh. save_lapw -d scf 2. x kgen generate 9 9 9 non shifted mesh | x lapw1 -p; x lapw2 -p -fermi | get Ef=0.5076760931 3. x kgen generate 9 9 13 non shifted mesh | x lapw1 -p; x lapw2 -p -fermi | get Ef=0.5028504280 2. x kgen -fbz generate full 9 9 9 non shifted mesh | x lapw1 -p; x lapw2 -p -fermi | get Ef=0.5076760047 3. x kgen -fbz generate full 9 9 13 non shifted mesh | x lapw1 -p; x lapw2 -p -fermi | get Ef=0.5077417577 You can observe the significant difference in the Ef obtained from the 9 9 13 kmesh in the irreducible Brillouin zone (IBZ). However, the Ef calculated from the full Brillouin zone (FBZ) using the same mesh appears normal. Consequently, I suspect there may be an issue with the weight of k-points in the 9 9 13 mesh generated by your modified kgen.On the other hand, equal division kmesh 9 9 9 gives consistent Ef for both ibz and fbz. What is more, for 9 9 13 IBZ kmesh, when viewing fermi surface. xcrysden 1.6.2 gives error. xcrysden 1.5.60 gives completely wrong fermi surface. Please help, thank you very much! best regards --Original-- From: "A Mailing list for WIEN2k users" 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. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at; WIEN2k:http://www.wien2k.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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.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___ 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] Error in Parallel Optical Calculations
Dear Wien2k Users, I have ran a given calculation to convergence in parallel. The calculation is for spin-polarization without spin-orbit. I am using wien2k version 11.1 in intel compiler. Every other thing works fine but when I try to do the optical calculations, it runs perfectly until I x joint -up / dn -p with the error message Joint Error. Below are the steps I utilized. 1. x lapw2 -fermi -up -p 2. x lapw2 -fermi -dn -p 3. x optic -up -p 4. x optic -dn -p 5. x joint -up -p (error occurs. I have tried it without the -p and it also comes up with the same error). Your advise will be highly appreciated ? Regards? Chinedu Ekuma Department of Physics and Astronomy??? Louisiana State University??? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111030/1ddc7dce/attachment.htm
[Wien] query for -hf with lapw2 for properties
Dear Wien2k Tran Sir and others, Do we need to put -hf switch with "x lapw2" when calculating the optical and doss properties from YS-PBE0?Without -hf I got optical and DOSs without any error but when I use -hf with lapw2 I am getting an error: LAPW1 END LAPW1 END LAPW1 END FERMI - Error LEGAL END TETRA LAPW1 END LAPW1 END LAPW1 END FERMI - Error OPTIC END OPTIC END OPTIC END JOINT DOS END However, properties respective files are generated. Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8 k-points in fbz file. I did not increase the k-mesh for band structure and optical properties as it takes much time (it is reported in the mailing list by someone that their calculations are taking a week to finish). Thanks for any suggestions! regards Chin S. ___ 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] Error during abc & gamma (4D) optimization of a monoclinic system
Dear Prof. Laurence Marks Sir, I have changed the atomic coordinates & reduced the symmetry to 1_P with the help of the Bilbao crystallographic server. The calculation is still running & 3 structures are already generated without showing any error. However, the value of Gamma is still not changing. Why so? Thanks & Regards, On Mon, 24 Aug 2020 at 18:03, Laurence Marks wrote: > You have to also change the positions, and symmetry of course! > > _ > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Mon, Aug 24, 2020, 07:29 shamik chakrabarti > wrote: > >> Dear Prof. Gavin, >> >>If I change a to b, b to c & c to a to make alpha >> to beta, beta to gamma & gamma to alpha the produced structure shows >> unphysical RMTs for all the atoms.: 1 for Nb & 0.51 for Se. What to do? >> >> with regards, >> >> On Mon, 24 Aug 2020 at 16:07, Gavin Abo wrote: >> >>> The 4D is option 7 [ >>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html >>> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bvLE6WOCw$> >>> , >>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html >>> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6btgMniYYw$> >>> ]: >>> >>> [7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice) >>> >>> I think that only worked correctly when the gamma angle was the one that >>> was greater than 90 (e.g., in your case it would likely need to be alpha=90 >>> degrees, beta = 90 degrees, Gamma=104.15 degrees), refer to: >>> >>> >>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html >>> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bvcYwvi9Q$> >>> >>> >>> On 8/23/2020 11:42 AM, shamik chakrabarti wrote: >>> >>> Dear wien2k users, >>> >>> During 4D optimization of a monoclinic system >>> (file attached) I have obtained an error as described below; >>> >>> 'FERMI' - EFERMI OUT OF ENERGY RANGE >>> 'FERMI' - STOP IN EFI >>> 'FERMI' - ENERGY OF LOWER BOUND : -4.50517 >>> >>> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 >>> >>> 'FERMI' - ENERGY OF UPPER BOUND :3003.00451 >>> >>> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 112.0 >>> >>> 'FERMI' - ADD 112.0 >>> >>> 'FERMI' - SOS 0.........0003.156 >>> >>> 'FERMI' - NOS ** >>> >>> What is the meaning of this error & how to get out of it? >>> >>> I have two more queries: >>> (1) During 4D optimization, I am also expecting the change in the value >>> of Gamma, but it remains the same along with all structures produced by x >>> optimize & also in the case_default.struct the Gamma is not changing. why >>> so? >>> >>> (2) In my structure, I have alpha=90 degree, beta = 104.15 degrees, >>> Gamma=90 degree. Whether the code will change the beta of my structure or I >>> have to change the lattice parameter a to b, b to c & c to a to produce >>> alpha to beta, beta to gamma & gamma to alpha? >>> >>> Looking forward to your reply in this regard. Thanks in advance. >>> >>> with regards, >>> -- >>> Dr. Shamik Chakrabarti >>> Research Fellow >>> Department of Physics >>> Indian Institute of Technology Patna >>> Bihta-801103 >>> Patna >>> Bihar, India >>> >>> ___ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listin
[Wien] L2main - QTL-B Error
Dear Users, Greetings! I am using WIEN2k_19.1. I am running perovskite material of space group 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction 5% but I am getting the following error during running scf calculations. __ hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 2ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 3ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error cp: cannot stat '.in.tmp': No such file or directory > stop error __ Kindly help! ___ 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] how to plot 3D fermi surface using XCrySDen
Dear Prof. Peter Blaha, Thank you for your reply! I will first test it without parallelization. Best regards, On Thu, Nov 18, 2010 at 11:18 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Fermi surfaces with WIEN2k AND spin-orbit coupling are not supported by standard xcrysden. A quick test you could make is to a) test it first without parallelization: b) cp case.outputso case.output1 can it now plot the FS ? If not, you need to download the source code and modify some scripts/programs to allow this. The relevant routines are probablyTcl/fs/wnFS.tcland F/wn_readbands.f In the tcl script you can see that it will always use case.output1(up/dn), but not case.outputso (creation of the def file). Then it executes the fortran programreadbands and I'm not sure if this can read the outputso file properly. You may need to adjust it. The error in wn_readbakgen is probaly a follow-up error (unless you do not have case.outputkgen). Am 18.11.2010 03:03, schrieb Bin Shao: Dear all, I intended to plot the fermi surface by using XCrySDen. First I searched the maillist and found some suggestions I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p so I ran the above command in cluster and put the files produced in parallel mode, such as case.klist and case.output*, into one sigle file and then transfer them to my PC. But when the XCrySDen read the data, there came a error saying ERROR: while excuting exec ~/XCrySDen/bin/wn_readbakgen bakgen.def. So if I use the XCrySDen without calling the wien2k command, which kind of data did the program need to plot fermi surface? Thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101119/a79fd9ca/attachment.htm
Re: [Wien] Error during abc & gamma (4D) optimization of a monoclinic system
You have to also change the positions, and symmetry of course! _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Mon, Aug 24, 2020, 07:29 shamik chakrabarti wrote: > Dear Prof. Gavin, > >If I change a to b, b to c & c to a to make alpha > to beta, beta to gamma & gamma to alpha the produced structure shows > unphysical RMTs for all the atoms.: 1 for Nb & 0.51 for Se. What to do? > > with regards, > > On Mon, 24 Aug 2020 at 16:07, Gavin Abo wrote: > >> The 4D is option 7 [ >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html >> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bvLE6WOCw$> >> , >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html >> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6btgMniYYw$> >> ]: >> >> [7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice) >> >> I think that only worked correctly when the gamma angle was the one that >> was greater than 90 (e.g., in your case it would likely need to be alpha=90 >> degrees, beta = 90 degrees, Gamma=104.15 degrees), refer to: >> >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html >> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bvcYwvi9Q$> >> >> >> On 8/23/2020 11:42 AM, shamik chakrabarti wrote: >> >> Dear wien2k users, >> >> During 4D optimization of a monoclinic system >> (file attached) I have obtained an error as described below; >> >> 'FERMI' - EFERMI OUT OF ENERGY RANGE >> 'FERMI' - STOP IN EFI >> 'FERMI' - ENERGY OF LOWER BOUND : -4.50517 >> >> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000 >> >> 'FERMI' - ENERGY OF UPPER BOUND :3003.00451 >> >> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 112.0 >> >> 'FERMI' - ADD 112.0 >> >> 'FERMI' - SOS 0.........0003.156 >> >> 'FERMI' - NOS ** >> >> What is the meaning of this error & how to get out of it? >> >> I have two more queries: >> (1) During 4D optimization, I am also expecting the change in the value >> of Gamma, but it remains the same along with all structures produced by x >> optimize & also in the case_default.struct the Gamma is not changing. why >> so? >> >> (2) In my structure, I have alpha=90 degree, beta = 104.15 degrees, >> Gamma=90 degree. Whether the code will change the beta of my structure or I >> have to change the lattice parameter a to b, b to c & c to a to produce >> alpha to beta, beta to gamma & gamma to alpha? >> >> Looking forward to your reply in this regard. Thanks in advance. >> >> with regards, >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bunRXl53g$> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6btS5vJXnA$> >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bunRXl53g$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6btS5vJXnA$ > ___ 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] mixer error
Dear Wien2k users, Hi, According to user guide, for calculation of optical properties, I have changed TOT to FERMI in Case.in2. but ?I have faced with following error in scf calculations: ??? stop error ? mixer? 00403229? Unknown? ???Unknown? Unknown libc.so.6? 2AE0DB000436? Unknown Unknown? Unknown mixer? 00403316? Unknown Unknown? Unknown mixer? 004102B8? Unknown Unknown? ???Unknown Image? PC?? ?Routine?? ??Line??? Source forrtl: severe (174): SIGSEGV, segmentation fault occurred ?CORE? END LAPW2 - FERMI; weighs written ?LAPW1 END ?LAPW1 END ?LAPW1 END ?LAPW0 END ? ? ?Please it would be possible for you let me to know, how to solve this problem? Best regards, Rahnama ?Dr. H.A.Rahnamaye Aliabad Department of physics,Tarbiat Moallem university of Sabzevar, Sabzevar,Iran -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101007/69616c0f/attachment.htm
Re: [Wien] Problem with MPI
Dear wien2k users: I always wait for your comments and I also inform you that calculation with wien2k_14 works very well but with wien2k_16 give this error the part LPW1 works well but that of LAPW2 stops with the following error LAPW0 LAPW1 LAPW2 - FERMI; weights written @: Expression Syntax. this is the machinefile 1:localhost:8 (because i have i7 with 8 cores) granularity:1 extrafine:1 How to resolve this problem please 2017-05-16 10:26 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Dear wien2k users: > > I started a calculation with *shared* memory machines file > 1:localhost:8 (because i have i7 with 8 cores) > granularity:1 > extrafine:1 > > > the part LPW1 works well but that of LAPW2 stops with the following error > > LAPW0 > LAPW1 > LAPW2 - FERMI; weights written > > @: Expression Syntax. > > How to resolve this problem please > > > ___ 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] FERMI ERROR
Dear Wien Users, I am running a spin -orbit calculation in which I removed RLO as shown in case.inso below: WFFIL 4 1 0 llmax,ipr,kpot -12. 3.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX times 2 1 2number of atoms for which SO is switch off; atoms Then the following: LAPW0 END LAPW1 END LAPWSO END FERMI - Error > stop error When RLO is added, the job runs without any hitch. Please, I need your kind assistance to overcome this challenge. Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng ___ 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] (no subject)
Dear Wien2k Users, I am working on alloys under pressure study during run SCF following error occur. what should I do? FORTRAN STOP FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error *Mr.Qasim Mahmood* *Ph.D Schollar, PU,Lahore,Pakistan* ___ 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] Fermi + Syntax error
Dear Pro. P. Bala Thank you so much for your suggestions. I have finished the calculations without any error. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:50 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Looks ok. Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004 (Most likely, you can change this back after a couple of iterations). On 04/16/2014 08:46 AM, Muhammad Sajjad wrote: Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 18, K-points = 300. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac. __at/msg09737.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/__wien%40zeus.theochem.tuwien._ _ac.at/msg07933.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0......__....000 'FERMI' - NOS **__ Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg02361.html http://www.mail-archive.com/__wien
Re: [Wien] Fermi + Syntax error
Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 18, K-points = 300. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ 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
Re: [Wien] Fermi + Syntax error
Looks ok. Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004 (Most likely, you can change this back after a couple of iterations). On 04/16/2014 08:46 AM, Muhammad Sajjad wrote: Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 18, K-points = 300. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/msg09737.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ac.at/msg07933.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0......__....000 'FERMI' - NOS **__ Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ac.at/msg08805.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote
Re: [Wien] error in lapw2
Please repeat the calculations, but use the original case.in2c file (maybe you made an error during editing this file). Then do: x kgen (2) x lapw1(you don't need -c, this is done automatically) x lapw2 -fermi(do NOT edit case.in2c before) On 12/18/2013 05:31 PM, berber mo wrote: Dear all users. I install the latest version of WIEN2k (13.1) I try to calculate the optic properties : 1-x kgen (with 2) 2-x lapw1 -c 3-change fermi in place tot (case.in2c) 4-x lapw2 -c -fermi and I get this error At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy') Fortran runtime error: Bad real number in item 0 of list input 2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w error: command /home/berber/wien/lapw2c lapw2.def failed I waiting for your help best regards ___ 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 with NMR chemical shift calculation
Hello everyone, I use wien2k 13 to calculate nmr chemical shifts of various solids. I use a fully converged SCF system with Rmt*Kmax = 8 and 5000 k-points. First, i execute x_nmr_lapw -mode in1 which writes case.in1_nmr as planned. Next i execute x_nmr_lapw and i get the following output: x_nmr_lapw klist ready cd ./nmr_q0 ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 24.5u 53.5s 0:20.35 383.5% 0+0k 0+281248io 0pf+0w cd ./nmr_pqx ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 24.3u 55.2s 0:20.71 384.5% 0+0k 0+281248io 0pf+0w cd ./nmr_mqx ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 24.7u 54.8s 0:20.68 384.7% 0+0k 0+281248io 0pf+0w cd ./nmr_pqy ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 23.9u 55.0s 0:20.51 385.3% 0+0k 0+281248io 0pf+0w cd ./nmr_mqy ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 24.7u 53.3s 0:20.26 385.4% 0+0k 0+281248io 0pf+0w cd ./nmr_pqz ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 23.8u 54.4s 0:20.32 385.3% 0+0k 0+281248io 0pf+0w cd ./nmr_mqz ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 25.7u 61.7s 0:23.46 372.9% 0+0k 0+281248io 0pf+0w lapw1 done cd ./nmr_q0 ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.70 175.7% 0+0k 0+7400io 0pf+0w cd ./nmr_pqx ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.70 178.5% 0+0k 0+7400io 0pf+0w cd ./nmr_mqx ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.74 171.6% 0+0k 0+7400io 0pf+0w cd ./nmr_pqy ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w cd ./nmr_mqy ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w cd ./nmr_pqz ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.9u 0.2s 0:00.76 155.2% 0+0k 0+7400io 0pf+0w cd ./nmr_mqz ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.76 168.4% 0+0k 0+7400io 0pf+0w weigh files ready cd ./ ... x lcore -f frtach STOP CORE END 0.0u 0.0s 0:00.05 100.0% 0+0k 0+1248io 0pf+0w cores ready EXECUTING: /home/krist/WIEN2k/nmr -case frtach -mode current-green -scratch /home/tmp/ -noco At line 110 of file open_units.f (unit = 18, file = '�G:l`+') Fortran runtime error: File already opened in another unit The folders nmr_mqx/y/z and nmr_pqx/y/z and nmr_q0 have been written. But i can't locate an error-file to submit, i only get the console-output as stated above. Can anyone help me? Has this problem occured to anyone else? I searched the mailing-list but fond no answer... Thank you all very much in advance! Chees Frank Tambornino === M. Sc. Frank Tambornino Ludwig-Maximilians-Universität München Department Chemie Butenandtstraße 5.13 Haus D, Raum D2.110 81377 München Tel.: +49 (0) 89 2180-77449 Mail: frank.tamborn...@cup.lmu.de Am 27.11.2013 um 08:53 schrieb nju...@sina.com nju...@sina.com: Hello, everyone. I use wien2k with LSDA+U+SO method to calculate the AFM. And set the direction of magnetization in (1,0,0). However, I found that spin moment and orbital moment not only had x component but also had y component. At sometime, the y component was larger than x direction. My question is how do I select the spin moment and orbital momet? Should I just take the PROJECTION one or take three direction into consideration? And how do I determine the magnetic moment direction? Is the direction in the file *.inso or determined by output in *.scf(i.e. SPIN MOMENT: -0.25635 0.00270 0.0 )? thank you very much! *** :SPI019: SPIN MOMENT: -0.25635 0.00270 0.0 PROJECTION ON M -0.25635 :SPI020: SPIN MOMENT: 0.25636 -0.00270 0.0 PROJECTION ON M 0.25636 :SPI021: SPIN MOMENT: 0.25675 0.00286 0.0 PROJECTION ON M 0.25675 :SPI022: SPIN MOMENT: -0.25675 -0.00286 0.0 PROJECTION ON M -0.25675 :SPI023: SPIN MOMENT: 2.66505 0.00241 0.0 PROJECTION ON M 2.66505 :SPI024: SPIN MOMENT: -2.66505 -0.00241 0.0 PROJECTION ON M -2.66505 :SPI025: SPIN MOMENT: -2.66425 0.00239 0.0 PROJECTION ON M -2.66425 :SPI026: SPIN MOMENT: 2.66425 -0.00239 0.0 PROJECTION ON M 2.66425 :ORB019: ORBITAL MOMENT: -0.03831 -0.01570 0.0 PROJECTION ON M -0.03831 :ORB020: ORBITAL MOMENT: 0.03831 0.01570 0.0 PROJECTION ON M 0.03831 :ORB021: ORBITAL MOMENT: 0.03811 -0.01582 0.0 PROJECTION ON M 0.03811 :ORB022: ORBITAL MOMENT: -0.03811 0.01582 0.0 PROJECTION
Re: [Wien] Problem with NMR chemical shift calculation
Does it happen all the time or only once in the specific example ? Could it be that you ran another nmr calculation at the same time and also using -scratch /home/tmp/ ?? This would overwrite the vector-files and is the reason why we added an extra -scratch switch so that you can specify different scratch-directories for different cases. On 11/27/2013 04:45 PM, Tambornino Frank wrote: Hello everyone, I use wien2k 13 to calculate nmr chemical shifts of various solids. I use a fully converged SCF system with Rmt*Kmax = 8 and 5000 k-points. First, i execute x_nmr_lapw -mode in1 which writes case.in1_nmr as planned. Next i execute x_nmr_lapw and i get the following output: x_nmr_lapw klist ready cd ./nmr_q0 ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 24.5u 53.5s 0:20.35 383.5% 0+0k 0+281248io 0pf+0w cd ./nmr_pqx ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 24.3u 55.2s 0:20.71 384.5% 0+0k 0+281248io 0pf+0w cd ./nmr_mqx ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 24.7u 54.8s 0:20.68 384.7% 0+0k 0+281248io 0pf+0w cd ./nmr_pqy ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 23.9u 55.0s 0:20.51 385.3% 0+0k 0+281248io 0pf+0w cd ./nmr_mqy ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 24.7u 53.3s 0:20.26 385.4% 0+0k 0+281248io 0pf+0w cd ./nmr_pqz ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 23.8u 54.4s 0:20.32 385.3% 0+0k 0+281248io 0pf+0w cd ./nmr_mqz ... x lapw1 -nmr-scratch /home/tmp/ STOP LAPW1 END 25.7u 61.7s 0:23.46 372.9% 0+0k 0+281248io 0pf+0w lapw1 done cd ./nmr_q0 ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.70 175.7% 0+0k 0+7400io 0pf+0w cd ./nmr_pqx ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.70 178.5% 0+0k 0+7400io 0pf+0w cd ./nmr_mqx ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.74 171.6% 0+0k 0+7400io 0pf+0w cd ./nmr_pqy ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w cd ./nmr_mqy ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w cd ./nmr_pqz ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.9u 0.2s 0:00.76 155.2% 0+0k 0+7400io 0pf+0w cd ./nmr_mqz ... x lapw2 -fermi-scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.76 168.4% 0+0k 0+7400io 0pf+0w weigh files ready cd ./ ... x lcore -f frtach STOP CORE END 0.0u 0.0s 0:00.05 100.0% 0+0k 0+1248io 0pf+0w cores ready EXECUTING: /home/krist/WIEN2k/nmr -case frtach -mode current-green -scratch /home/tmp/ -noco At line 110 of file open_units.f (unit = 18, file = '�G:l`+') Fortran runtime error: File already opened in another unit The folders nmr_mqx/y/z and nmr_pqx/y/z and nmr_q0 have been written. But i can't locate an error-file to submit, i only get the console-output as stated above. Can anyone help me? Has this problem occured to anyone else? I searched the mailing-list but fond no answer... Thank you all very much in advance! Chees Frank Tambornino === M. Sc. Frank Tambornino Ludwig-Maximilians-Universität München Department Chemie Butenandtstraße 5.13 Haus D, Raum D2.110 81377 München Tel.: +49 (0) 89 2180-77449 Mail: frank.tamborn...@cup.lmu.de Am 27.11.2013 um 08:53 schrieb nju...@sina.com nju...@sina.com: Hello, everyone. I use wien2k with LSDA+U+SO method to calculate the AFM. And set the direction of magnetization in (1,0,0). However, I found that spin moment and orbital moment not only had x component but also had y component. At sometime, the y component was larger than x direction. My question is how do I select the spin moment and orbital momet? Should I just take the PROJECTION one or take three direction into consideration? And how do I determine the magnetic moment direction? Is the direction in the file *.inso or determined by output in *.scf(i.e. SPIN MOMENT: -0.25635 0.00270 0.0 )? thank you very much! *** :SPI019: SPIN MOMENT: -0.25635 0.00270 0.0 PROJECTION ON M -0.25635 :SPI020: SPIN MOMENT: 0.25636 -0.00270 0.0 PROJECTION ON M 0.25636 :SPI021: SPIN MOMENT: 0.25675 0.00286 0.0 PROJECTION ON M 0.25675 :SPI022: SPIN MOMENT: -0.25675 -0.00286 0.0 PROJECTION ON M -0.25675 :SPI023: SPIN MOMENT: 2.66505 0.00241 0.0 PROJECTION ON M 2.66505 :SPI024: SPIN MOMENT: -2.66505 -0.00241 0.0 PROJECTION ON M -2.66505 :SPI025: SPIN MOMENT: -2.66425 0.00239 0.0 PROJECTION ON M -2.66425 :SPI026: SPIN MOMENT: 2.66425 -0.00239 0.0 PROJECTION ON M 2.66425
[Wien] [SPAM?] Re: Problem with NMR chemical shift calculation
Hi Peter, You are right, I submitted two NMR jobs almost at the same time, I guess that caused the problem, many thanks! And yes, it happened only for specific examples. I have another question about NMR calculations: I recalled that the NMR CSA calculated by initial WIEN2k/13 was not correct, was it fixed recently? I would calculate isotropic shielding as well as CSA. Have a good day! Bing On Wed, 11/27/13, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] Problem with NMR chemical shift calculation To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Wednesday, November 27, 2013, 12:01 PM Does it happen all the time or only once in the specific example ? Could it be that you ran another nmr calculation at the same time and also using -scratch /home/tmp/ ?? This would overwrite the vector-files and is the reason why we added an extra -scratch switch so that you can specify different scratch-directories for different cases. On 11/27/2013 04:45 PM, Tambornino Frank wrote: Hello everyone, I use wien2k 13 to calculate nmr chemical shifts of various solids. I use a fully converged SCF system with Rmt*Kmax = 8 and 5000 k-points. First, i execute x_nmr_lapw -mode in1 which writes case.in1_nmr as planned. Next i execute x_nmr_lapw and i get the following output: x_nmr_lapw klist ready cd ./nmr_q0 ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 24.5u 53.5s 0:20.35 383.5% 0+0k 0+281248io 0pf+0w cd ./nmr_pqx ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 24.3u 55.2s 0:20.71 384.5% 0+0k 0+281248io 0pf+0w cd ./nmr_mqx ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 24.7u 54.8s 0:20.68 384.7% 0+0k 0+281248io 0pf+0w cd ./nmr_pqy ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 23.9u 55.0s 0:20.51 385.3% 0+0k 0+281248io 0pf+0w cd ./nmr_mqy ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 24.7u 53.3s 0:20.26 385.4% 0+0k 0+281248io 0pf+0w cd ./nmr_pqz ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 23.8u 54.4s 0:20.32 385.3% 0+0k 0+281248io 0pf+0w cd ./nmr_mqz ... x lapw1 -nmr -scratch /home/tmp/ STOP LAPW1 END 25.7u 61.7s 0:23.46 372.9% 0+0k 0+281248io 0pf+0w lapw1 done cd ./nmr_q0 ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.70 175.7% 0+0k 0+7400io 0pf+0w cd ./nmr_pqx ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.70 178.5% 0+0k 0+7400io 0pf+0w cd ./nmr_mqx ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.74 171.6% 0+0k 0+7400io 0pf+0w cd ./nmr_pqy ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w cd ./nmr_mqy ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.3s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w cd ./nmr_pqz ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.9u 0.2s 0:00.76 155.2% 0+0k 0+7400io 0pf+0w cd ./nmr_mqz ... x lapw2 -fermi -scratch /home/tmp/ STOP LAPW2 - FERMI; weighs written 0.8u 0.4s 0:00.76 168.4% 0+0k 0+7400io 0pf+0w weigh files ready cd ./ ... x lcore -f frtach STOP CORE END 0.0u 0.0s 0:00.05 100.0% 0+0k 0+1248io 0pf+0w cores ready EXECUTING: /home/krist/WIEN2k/nmr -case frtach -mode current -green -scratch /home/tmp/ -noco At line 110 of file open_units.f (unit = 18, file = '�G:l`+') Fortran runtime error: File already opened in another unit The folders nmr_mqx/y/z and nmr_pqx/y/z and nmr_q0 have been written. But i can't locate an error-file to submit, i only get the console-output as stated above. Can anyone help me? Has this problem occured to anyone else? I searched the mailing-list but fond no answer... Thank you all very much in advance! Chees Frank Tambornino === M. Sc. Frank Tambornino Ludwig-Maximilians-Universität München Department Chemie Butenandtstraße 5.13 Haus D, Raum D2.110 81377 München Tel.: +49 (0) 89 2180-77449 Mail: frank.tamborn...@cup.lmu.de Am 27.11.2013 um 08:53 schrieb nju...@sina.com nju...@sina.com: Hello, everyone. I use wien2k with LSDA+U+SO method to calculate the AFM. And set the direction of magnetization in (1,0,0). However, I found that spin moment and orbital moment not only had x component but also had y component. At sometime, the y component was larger than x direction. My question is how do I select the spin moment and orbital momet? Should I just take the PROJECTION one or take three direction into consideration? And how do I determine
[Wien] Ghost Bands and Fermi Energy of Zirconium
Dear Dr.Blaha, I had attached my case.in1 file in my previous mail. WFFIL(WFPRI, SUPWF) 8.00 104 (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 K-VECTORS FROM UNIT:4 -9.0 2.518 emin/emax/nband #red Sir, I had initially thought that there are no ghost bands. But there are two things 1. The Fermi energy does not match with the previous result of Dr.Blaha (hcp metal, PRB paper) 2. During the calculation of DOS, it gives an error in x qtl And then the SCF file itself changes and there are two lines at the end which are present after running x qtl. QTL .. This made me feel that there are probably ghost bands in the scf file. Thanks Dr. Blaha for informing that there are no ghost bands But why it gives an error during x qtl ? I am not able to figure out? Suddhasattwa
[Wien] Wien Digest, Vol 39, Issue 3
The first point is interesting as I faced that problem recently, too. The problem was solved after I cleaned the complete directory (I deleted all files by hand, clean_lapw did not help). As it appeared only once, I thought that this is just a follow-up error caused by some accidential mistake I made in one of the input files. 2, 3) Did you do a calculation of the band structure before running dos or optic ? In that case you need to do a single cycle scf-calculation to have the correct vectorfiles back again (see manual). Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von azar hadidi [k_hadidi3x at yahoo.com] Gesendet: Donnerstag, 21. August 2008 08:55 An: wien at zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Wien Digest, Vol 39, Issue 3 Dear Users I do optic calc. for MgB2, and faced to many errors and problems. 1) when I do initial calc. I enter 2000 k-points, but there is 1 k-point in klist-file. this problems sometimes is appeared, and when I do again, it vanished. 2) when DOS calculation, in x-tetra below massage is appeared: input/output Error 153: input file ended In precedure: main program At line: 113 statement: luist.Directed read unit:5 connected to: MgB2-int Form: formatted Access :sequential Records Read:29 Records written: e error: command / root / wien2k / tetra tetra.def failed there isnt such a file 3) when I do optic calc. (x-lapw-fermi) this error is appeared: 'fermi' -number of k-points inconsistent when reading kgen 'fermi' -check IN1 and kgen files! when scf-run, the number of cycle is much less in comparison formerly.I guess for this reason, these errors is appeared. Please guide me. Hadidi
[Wien] w2w: error while processing def
Dear all When I execute the code x w2w -p, the following error will come. [root@sciencehost NdGaO3]# x w2w -p /opt/WIEN2K/17.1/w2w: error while processing def file `w2w.def': file not found, unit 51, file /root/cal/NdGaO3/NdGaO3.fermi 0.018u 0.013s 0:00.03 66.6% 0+0k 0+8io 0pf+0w [root@sciencehost NdGaO3]# vim w2w.def 5,'NdGaO3.inwf', 'old','formatted', 0 6,'NdGaO3.outputwf', 'unknown','formatted', 0 7,'NdGaO3.amn', 'unknown','formatted', 0 8,'NdGaO3.mmn', 'unknown','formatted', 0 10,'./NdGaO3.vector','old','unformatted',0 11,'NdGaO3.nnkp', 'old','formatted', 0 12,'NdGaO3.eig','unknown','formatted', 0 18,'NdGaO3.vsp','old','formatted', 0 20,'NdGaO3.struct', 'old','formatted', 0 50,'NdGaO3.energy', 'old', 'formatted', 0 51,'NdGaO3.fermi' 'old','formatted', 0 ~ After the run_lapw, why there isn't NdGaO3.fermi file? But during my calculationg, there have no 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] w2w: error while processing def
If the folder NdGaO3 is where you did "run_lapw", maybe you accidentally skipped the "cd NdGaO3w2w" step when following the wien2wannier cheat sheet [ https://github.com/wien2wannier/wien2wannier/blob/master/doc/CHEATSHEET ] after creating the NdGaO3w2w.fermi file in the NdGaO3w2w folder using the prepare_w2wdir script. For example, after you used the command similar to: prepare_w2wdir NdGaO3w2w On 5/18/2018 7:22 AM, bangxing wrote: Dear all When I execute the code x w2w -p, the following error will come. [root@sciencehost NdGaO3]# x w2w -p /opt/WIEN2K/17.1/w2w: error while processing def file `w2w.def': file not found, unit 51, file /root/cal/NdGaO3/NdGaO3.fermi 0.018u 0.013s 0:00.03 66.6% 0+0k 0+8io 0pf+0w [root@sciencehost NdGaO3]# vim w2w.def 5,'NdGaO3.inwf', 'old', 'formatted', 0 6,'NdGaO3.outputwf', 'unknown','formatted', 0 7,'NdGaO3.amn', 'unknown','formatted', 0 8,'NdGaO3.mmn', 'unknown','formatted', 0 10,'./NdGaO3.vector','old','unformatted',0 11,'NdGaO3.nnkp', 'old', 'formatted', 0 12,'NdGaO3.eig', 'unknown','formatted', 0 18,'NdGaO3.vsp', 'old', 'formatted', 0 20,'NdGaO3.struct', 'old', 'formatted', 0 50,'NdGaO3.energy', 'old', 'formatted', 0 51,'NdGaO3.fermi' 'old', 'formatted', 0 ~ After the run_lapw, why there isn't NdGaO3.fermi file? But during my calculationg, there have no 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] FERMI' - INTEGRATION FAILED.
Dear Wien2k users, I have seen the previous mailing list, in which I have encountered the same error & overcome the same problem by increasing the number of k points. In this case also I have increased the k points from 2 to 8 & the simulation is running now till without error. However, only one structure is completed in volume optimization & I have to wait to see whether there are no errors in subsequent structural optimization. Prof. Peter Blaha also commented that we may use TEMP with 0.002 instead of TETRA. However, my query is if we do change that, I think, we should need to run structural optimization from scratch, is it so? with regards, On Tue, 21 May 2024 at 19:05, shamik chakrabarti wrote: > Dear Wien2k users, > > I have started a simulation on metal doped > LiMO2. Pristine LiMO2 was completed smoothly. However, when doping with > some other metal partially in place of M, the volume optimization was run > smoothly for -5 & -3 % case.struct. The error appeared when it started to > simulate -1% case.struct. The error is > > 'FERMI' - INTEGRATION FAILED.STOP IN DOS > 'FERMI' - RESULT OF INTEGRATION: 215.89806; SHOULD BE: 216.0 > > I am using 2 k-points for 32 atomic cell with AFM configuration. I am > using -orb -nlvdw. > > Looking forward to your response in this regard. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] mixer error
You have to read the UG more carefully. It does NOT say you should change TOT to FERMI while running a scf cycle. Only once the scf cycle is finished, you may proceed with optics. Am 07.10.2010 17:42, schrieb hossien rahnama: Dear Marks, Thank you for your reply. There is not any errors with *TOT* in case.in2 for scf calculations. After changing *TOT* to *FERMI* in case.in2 this error creat in scf calculations. Regards, Rahnama Dr. H.A.Rahnamaye Aliabad Department of physics,Tarbiat Moallem university of Sabzevar, Sabzevar,Iran 2010/10/7 hossien rahnama h_rahnamay at yahoo.com mailto:h_rahnamay at yahoo.com: Dear Wien2k users, Hi, According to user guide, for calculation of optical properties, I have changed TOT to FERMI in Case.in2. but I have faced with following error in scf calculations: stop error mixer 00403229 Unknown Unknown Unknown libc.so http://libc.so/.6 2AE0DB000436 Unknown Unknown Unknown mixer 00403316 Unknown Unknown Unknown mixer 004102B8 Unknown Unknown Unknown Image PC Routine Line Source forrtl: severe (174): SIGSEGV, segmentation fault occurred CORE END LAPW2 - FERMI; weighs written LAPW1 END LAPW1 END LAPW1 END LAPW0 END Please it would be possible for you let me to know, how to solve this problem? Best regards, Rahnama Dr. H.A.Rahnamaye Aliabad Department of physics,Tarbiat Moallem university of Sabzevar, Sabzevar,Iran ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu http://www.numis.northwestern.edu/ Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ http://www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] 'LOPW' - Plane waves exhausted
Hi all, I have tried to use my custom klist. I have copied my klist into the directory, set TEMP as a Fermi-method with eval = 0.002, then I just skipped the kgen command during the initialize calc. http://coral33.esrf.fr:7891/exec/initlapw.pl?SID=195473At the lapw1 I got the error 'LOPW' - Plane waves exhausted. I guess something is wrong in the way I feed the klist? Thank you. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110221/91c58f9c/attachment.htm
[Wien] Calculate DOS after bandstructure
Dear WIEN2k authors users, Calculating DOS after bandstructure gives FERMI-ERROR. In UG it is given that we have to recalculate case.vector file using tetrahedral k-mesh to calculate DOS after bandstructure. Hence, it is requested to explain how to do the above step. Thanking you, Yours sincerely, Saurabh Samant ___ 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 with MPI
Dear wien2k users: I started a calculation with *shared* memory machines file 1:localhost:8 (because i have i7 with 8 cores) granularity:1 extrafine:1 the part LPW1 works well but that of LAPW2 stops with the following error LAPW0 LAPW1 LAPW2 - FERMI; weights written @: Expression Syntax. How to resolve this problem please ___ 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 about -band option in lapw2
The option -band is working with lapw2, but NOT together with -alm. Its normal usage is just to create case.qtl for band-plotting. If you really need -alm, set FERMI-method to ROOT in case.in2. On 06/21/2013 08:47 AM, 万博 wrote: Dear Wien2k users, According to UG, -band opt is valid in lapw2.However, when I try to run: x lapw2 -band -alm It gives the error looks like: [bwan@physicshpc NiO]$ cat lapw2.error Error in LAPW2 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! Since the case.klist_band is working with spaghetti and irrep,I am not sure what the problem might be.Or could it be a wien2k bug? Regards, Bo Wan ___ 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
Re: [Wien] error in Fermi
The problem is resolved by increasing the number of k-points from 1 to 4 with regards, On Tue, 3 Oct 2023 at 14:45, Lyudmila Dobysheva via Wien < wien@zeus.theochem.tuwien.ac.at> wrote: > 02.10.2023 09:49, shamik chakrabarti wrote: > > at the 4th iteration it shows an > > error as below; > > " 'FERMI' - INTEGRATION FAILED.STOP IN DOS > > 'FERMI' - RESULT OF INTEGRATION: 447.0; SHOULD BE: 448.0 > > Program couldn't find one electron that maybe has too high energy. > Maybe you have some unusual system, or some error, wrong lattice > parameter, ghostbands? Or you calculate excited state and has removed > one electron from case.in2, case.inm? > Without details it hard to say. > > Best regards > Lyudmila Dobysheva > -- > http://ftiudm.ru/content/view/25/103/lang,english/ > Institute of Physics and Technology, > Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. > 426000 Izhevsk Kirov str. 132 > Russia > --- > Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) > Skype: lyuka18 (office), lyuka17 (home) > E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) > > ___ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] not getting case.epsilon and other optic output files
Dear Users In my previous cases, I was getting all case.epsilon, case.absorb,.. etc but for a DFT+U and mBJ+U I am not getting these flles. What I followed is min -j 'runsp_c_lapw -p -I -ec 0.1 -cc 0.0001 -i 80 -fc 2 -NI My scf was conversed well without any error I followed this: x_lapw lapw1 -p -up x_lapw lapw1 -p -dn x_lapw lapw2 -p -fermi -up x_lapw lapw2 -p -fermi -dn x_lapw optic -p -up x_lapw optic -p -dn x_lapw joint -p -up x_lapw joint -p -dn addjoint-updn_lapw -p x_lapw kram -p my log file Thu Dec 1 15:35:02 IST 2016> (x_lapw) lapw1 -p -up Thu Dec 1 15:35:33 IST 2016> (x_lapw) lapw1 -p -dn Thu Dec 1 15:36:04 IST 2016> (x_lapw) lapw2 -p -fermi -up Thu Dec 1 15:36:06 IST 2016> (x_lapw) lapw2 -p -fermi -dn Thu Dec 1 15:36:07 IST 2016> (x_lapw) optic -p -up Thu Dec 1 15:36:36 IST 2016> (x_lapw) optic -p -dn Thu Dec 1 15:37:05 IST 2016> (x_lapw) joint -p -up Thu Dec 1 15:37:27 IST 2016> (x_lapw) joint -p -dn Thu Dec 1 15:37:45 IST 2016> (x_lapw) kram>>>> also tried with (-p switch) Another query: Should we add -p switch to spaghetti, tetra and kram if the case is running in parallel environment? Sincere Bhamu Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952 ___ 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] Error in NMR calculation
fayalite01 fayalite01 fayalite01
fayalite01 fayalite01 fayalite01(47)Summary of lapw1para:
fayalite01k=0 user=0 wallclock=0
0.090u 0.179s 0:03.39 7.6% 0+0k 0+232io 0pf+0w
lapw1 done
cd ./nmr_q0 ... x lapw2 -fermi -p -scratch /home/chung/scratch/
running LAPW2 in parallel mode
LAPW2 - FERMI; weighs written
FERMI only
0.067u 0.048s 0:00.12 83.3% 0+0k 0+912io 0pf+0w
cd ./nmr_pqx ... x lapw2 -fermi -p -scratch /home/chung/scratch/
running LAPW2 in parallel mode
LAPW2 - FERMI; weighs written
FERMI only
0.067u 0.050s 0:00.12 91.6% 0+0k 0+912io 0pf+0w
cd ./nmr_mqx ... x lapw2 -fermi -p -scratch /home/chung/scratch/
running LAPW2 in parallel mode
LAPW2 - FERMI; weighs written
FERMI only
0.068u 0.050s 0:00.12 91.6% 0+0k 0+912io 0pf+0w
cd ./nmr_pqy ... x lapw2 -fermi -p -scratch /home/chung/scratch/
running LAPW2 in parallel mode
LAPW2 - FERMI; weighs written
FERMI only
0.066u 0.050s 0:00.12 91.6% 0+0k 0+912io 0pf+0w
cd ./nmr_mqy ... x lapw2 -fermi -p -scratch /home/chung/scratch/
running LAPW2 in parallel mode
LAPW2 - FERMI; weighs written
FERMI only
0.069u 0.048s 0:00.12 83.3% 0+0k 0+912io 0pf+0w
cd ./nmr_pqz ... x lapw2 -fermi -p -scratch /home/chung/scratch/
running LAPW2 in parallel mode
LAPW2 - FERMI; weighs written
FERMI only
0.059u 0.047s 0:00.11 81.8% 0+0k 0+912io 0pf+0w
cd ./nmr_mqz ... x lapw2 -fermi -p -scratch /home/chung/scratch/
running LAPW2 in parallel mode
LAPW2 - FERMI; weighs written
FERMI only
0.070u 0.037s 0:00.11 90.9% 0+0k 0+912io 0pf+0w
weigh files ready
cd ./ ... x lcore -f nacl1
CORE END
0.011u 0.002s 0:00.01 100.0%0+0k 0+744io 0pf+0w
cores ready
EXECUTING: /home/chung/src/w2k/nmr -case nacl1 -mode current-green
-scratch /home/chung/scratch/ -noco
[1] 21197
[1]Exit 174 ( ssh $machine[$p] cd $dir; $exec -p
$loop nmr.out.${loop} ) nmr.err.$loop
stop error
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[Wien] case.energy file after parallel run
Try x lapw2 -fermi -c -p. before this run x lapw1 -fermi -p also.
Hope it will work.
rgds,
On Sat, Mar 2, 2013 at 4:45 AM, Choudhary,Kamal spicykamal at ufl.edu wrote:
Hi
I am a beginner in WIEN2k. After running parallel WIEN2k, I tried to
use case.energy file for optics run i.e. x lapw2 -fermi -c, but it fails
with error. When I checked the case.energy file it was empty. The data was
written on subnode files such as case.energy_1, case.energy_2 etc.
Catenating them won't be a good idea. But, I think all these data should
be reduced to the headnode file i.e. case.energy. I used the following
submission script. Could anyone please tell me how to solve this problem.
#! /bin/bash
#PBS -N Work
#PBS -o wien2k.out
#PBS -e wien2k.err
#PBS -j oe
#PBS -m abe
#PBS -l walltime=100:20:00
#PBS -l nodes=4:ppn=8
#PBS -l pmem=7gb
#PBS -q submit
module load intel openmpi wien2k
cd $PBS_O_WORKDIR
#--- writing .machine file -
rm .machines*
echo '#' .machines
echo granularity:1 .machines
echo extrafine:1 .machines
#nodes=$(cat $PBS_NODEFILE)
#for node in $nodes; do
# echo 1:$node .machines
#done
awk '{print 1:$1:1}' $PBS_NODEFILE .machines
run_lapw -p
Best Regards
Kamal Choudhary
University of Florida
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[Wien] case.energy file after parallel run
And in addition run x optic -p
Am 02.03.2013 05:41, schrieb alpa dashora:
Try x lapw2 -fermi -c -p. before this run x lapw1 -fermi -p also.
Hope it will work.
rgds,
On Sat, Mar 2, 2013 at 4:45 AM, Choudhary,Kamal spicykamal at ufl.edu
mailto:spicykamal at ufl.edu wrote:
Hi
I am a beginner in WIEN2k. After running parallel WIEN2k, I tried
to use case.energy file for optics run i.e. x lapw2 -fermi -c, but
it fails with error. When I checked the case.energy file it was
empty. The data was written on subnode files such as case.energy_1,
case.energy_2 etc. Catenating them won't be a good idea. But, I
think all these data should be reduced to the headnode file i.e.
case.energy. I used the following submission script. Could anyone
please tell me how to solve this problem.
#! /bin/bash
#PBS -N Work
#PBS -o wien2k.out
#PBS -e wien2k.err
#PBS -j oe
#PBS -m abe
#PBS -l walltime=100:20:00
#PBS -l nodes=4:ppn=8
#PBS -l pmem=7gb
#PBS -q submit
module load intel openmpi wien2k
cd $PBS_O_WORKDIR
#--- writing .machine file -
rm .machines*
echo '#' .machines
echo granularity:1 .machines
echo extrafine:1 .machines
#nodes=$(cat $PBS_NODEFILE)
#for node in $nodes; do
# echo 1:$node .machines
#done
awk '{print 1:$1:1}' $PBS_NODEFILE .machines
run_lapw -p
Best Regards
Kamal Choudhary
University of Florida
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