Re: [Wien] query for -hf with lapw2 for properties
I convinced for band structure, thanks Sir! for k-mesh: No!! I am using same k-mesh as used in scf.on saved pbe_scf > inithf (2x2x2 mesh) > run_kgen (2x2x2 mesh)> run_lapw ... -hf and then DOS> optic> band. On Tuesday 20 February 2018, 2:17:59 PM IST, wrote: Hi, For band structure: the error message about the QTL stuff is important only if you are interested in showing also the character of the bands in the plot. If this is the case then, execute run_bandplothf_lapw with "-qtl": run_bandplothf_lapw -p -qtl. For optics: Are you using a different k-mesh than the one for the SCF? On Tuesday 2018-02-20 09:10, chin Sabsu wrote: >Date: Tue, 20 Feb 2018 09:10:26 >From: chin Sabsu >Reply-To: A Mailing list for WIEN2k users >To: A Mailing list for WIEN2k users >Subject: Re: [Wien] query for -hf with lapw2 for properties > >Dear F. Tran Sir, > >I followed your advice and I calculated the properties in this order: DOSS, >optical and band structure. >for DOS I do not see any problem now. I also see the band structure seems >calculated but with an error message and I am getting error for optical >prop and the error message is undermentioned. > >steps were: > >x lapw1 -p >x lapw2 -p -fermi -hf >x_lapw optic -p -hf >x_lapw joint -p -hf >x_lapw kram -p > >run_bandplothf_lapw -p >x spaghetti -hf -p > > >First I am mentioning error seen from job.out file > >for optical: > >test.joint could not be opened - check def-file > >error message for band structure: > >test.outputhf created from 8 parallel files > SPAGH: Read band energy from case.output1 > number of k-points read in case.vector= 111 > error reading QTLs (inconsistent qtl-file): > band: 3 k-point: 41 > execution continued without fat-bands >0.046u 0.021s 0:00.28 21.4% 0+0k 0+8io 2pf+0w > >message from job.err file > > > LAPW1 END > LAPW1 END > LAPW1 END >LAPW2 - FERMI; weights written > OPTIC END > OPTIC END > OPTIC END >touch: cannot touch `/test.symmat': Read-only file system >touch: cannot touch `/test.mommat2': Read-only file system >touch: cannot touch `/test.mat_diag': Read-only file system >touch: cannot touch `/test.mme': Read-only file system >/test.symmat: Read-only file system. >/test.symmat1: Read-only file system. >/test.symmat2: Read-only file system. >/test.mat_diag: Read-only file system. >/test.mme: Read-only file system. >rm: cannot remove `/test.symmat_1': No such file or directory >rm: cannot remove `/test.mat_diag_1': No such file or directory >rm: cannot remove `/test.mme_1': No such file or directory >/test.symmat: Read-only file system. >/test.symmat1: Read-only file system. >/test.symmat2: Read-only file system. >/test.mat_diag: Read-only file system. >/test.mme: Read-only file system. >rm: cannot remove `/test.symmat_2': No such file or directory >rm: cannot remove `/test.mat_diag_2': No such file or directory >rm: cannot remove `/test.mme_2': No such file or directory >/test.symmat: Read-only file system. >/test.symmat1: Read-only file system. >/test.symmat2: Read-only file system. >/test.mat_diag: Read-only file system. >/test.mme: Read-only file system. >rm: cannot remove `/test.symmat_3': No such file or directory >rm: cannot remove `/test.mat_diag_3': No such file or directory >rm: cannot remove `/test.mme_3': No such file or directory >JOINT - ERROR > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > HF END > HF END > HF END > HF END > HF END > HF END > HF END > HF END > SUMHFPARA END >SPAGH END > >On Friday 16 February 2018, 7:15:00 PM IST, wrote: > > >Which version of WIEN2k are you using? > >On Friday 2018-02-16 14:31, chin Sabsu wrote: > >>Date: Fri, 16 Feb 2018 14:31:16 >>From: chin Sabsu >>Reply-To: A Mailing list for WIEN2k users >>To: A. Mailing List for WIEN2k Users >>Subject: [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,
Re: [Wien] query for -hf with lapw2 for properties
Hi, For band structure: the error message about the QTL stuff is important only if you are interested in showing also the character of the bands in the plot. If this is the case then, execute run_bandplothf_lapw with "-qtl": run_bandplothf_lapw -p -qtl. For optics: Are you using a different k-mesh than the one for the SCF? On Tuesday 2018-02-20 09:10, chin Sabsu wrote: Date: Tue, 20 Feb 2018 09:10:26 From: chin Sabsu Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] query for -hf with lapw2 for properties Dear F. Tran Sir, I followed your advice and I calculated the properties in this order: DOSS, optical and band structure. for DOS I do not see any problem now. I also see the band structure seems calculated but with an error message and I am getting error for optical prop and the error message is undermentioned. steps were: x lapw1 -p x lapw2 -p -fermi -hf x_lapw optic -p -hf x_lapw joint -p -hf x_lapw kram -p run_bandplothf_lapw -p x spaghetti -hf -p First I am mentioning error seen from job.out file for optical: test.joint could not be opened - check def-file error message for band structure: test.outputhf created from 8 parallel files SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 111 error reading QTLs (inconsistent qtl-file): band: 3 k-point: 41 execution continued without fat-bands 0.046u 0.021s 0:00.28 21.4% 0+0k 0+8io 2pf+0w message from job.err file LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written OPTIC END OPTIC END OPTIC END touch: cannot touch `/test.symmat': Read-only file system touch: cannot touch `/test.mommat2': Read-only file system touch: cannot touch `/test.mat_diag': Read-only file system touch: cannot touch `/test.mme': Read-only file system /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_1': No such file or directory rm: cannot remove `/test.mat_diag_1': No such file or directory rm: cannot remove `/test.mme_1': No such file or directory /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_2': No such file or directory rm: cannot remove `/test.mat_diag_2': No such file or directory rm: cannot remove `/test.mme_2': No such file or directory /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_3': No such file or directory rm: cannot remove `/test.mat_diag_3': No such file or directory rm: cannot remove `/test.mme_3': No such file or directory JOINT - ERROR LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END HF END HF END HF END HF END HF END HF END HF END HF END SUMHFPARA END SPAGH END On Friday 16 February 2018, 7:15:00 PM IST, wrote: Which version of WIEN2k are you using? On Friday 2018-02-16 14:31, chin Sabsu wrote: Date: Fri, 16 Feb 2018 14:31:16 From: chin Sabsu Reply-To: A Mailing list for WIEN2k users To: A. Mailing List for WIEN2k Users Subject: [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 ___ 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] query for -hf with lapw2 for properties
Dear F. Tran Sir, I followed your advice and I calculated the properties in this order: DOSS, optical and band structure.for DOS I do not see any problem now. I also see the band structure seems calculated but with an error message and I am getting error for optical prop and the error message is undermentioned. steps were: x lapw1 -p x lapw2 -p -fermi -hf x_lapw optic -p -hf x_lapw joint -p -hf x_lapw kram -p run_bandplothf_lapw -p x spaghetti -hf -p First I am mentioning error seen from job.out file for optical: test.joint could not be opened - check def-file error message for band structure: test.outputhf created from 8 parallel files SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 111 error reading QTLs (inconsistent qtl-file): band: 3 k-point: 41 execution continued without fat-bands 0.046u 0.021s 0:00.28 21.4% 0+0k 0+8io 2pf+0w message from job.err file LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written OPTIC END OPTIC END OPTIC END touch: cannot touch `/test.symmat': Read-only file system touch: cannot touch `/test.mommat2': Read-only file system touch: cannot touch `/test.mat_diag': Read-only file system touch: cannot touch `/test.mme': Read-only file system /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_1': No such file or directory rm: cannot remove `/test.mat_diag_1': No such file or directory rm: cannot remove `/test.mme_1': No such file or directory /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_2': No such file or directory rm: cannot remove `/test.mat_diag_2': No such file or directory rm: cannot remove `/test.mme_2': No such file or directory /test.symmat: Read-only file system. /test.symmat1: Read-only file system. /test.symmat2: Read-only file system. /test.mat_diag: Read-only file system. /test.mme: Read-only file system. rm: cannot remove `/test.symmat_3': No such file or directory rm: cannot remove `/test.mat_diag_3': No such file or directory rm: cannot remove `/test.mme_3': No such file or directory JOINT - ERROR LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END HF END HF END HF END HF END HF END HF END HF END HF END SUMHFPARA END SPAGH END On Friday 16 February 2018, 7:15:00 PM IST, wrote: Which version of WIEN2k are you using? On Friday 2018-02-16 14:31, chin Sabsu wrote: >Date: Fri, 16 Feb 2018 14:31:16 >From: chin Sabsu >Reply-To: A Mailing list for WIEN2k users >To: A. Mailing List for WIEN2k Users >Subject: [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 ___ 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] query for -hf with lapw2 for properties
This is a little bit more complicated if the DOS is calculated with a k-mesh that is not the same as the one used during the scf calculation. After completion (and save_lapw) of the scf calculation, you need to follow the steps explained in section "Starting a calculation from another k-mesh" on page 54 of the user's guide (use the option "-i 1"). After that you can execute x lapw2 -hf -qtl -p x tetra -hf etc. I guess that you changed the k-mesh for the DOS, and the problem of your procedure is that "x hf" was not executed in order to generate case.vectorhf for the new k-mesh. FT On Friday 2018-02-16 14:31, chin Sabsu wrote: Date: Fri, 16 Feb 2018 14:31:16 From: chin Sabsu Reply-To: A Mailing list for WIEN2k users To: A. Mailing List for WIEN2k Users Subject: [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] query for -hf with lapw2 for properties
Dear Sir, It is Wien2k_17.1.doss files are empty and optical files are written! log file is: Fri Feb 16 19:19:05 IST 2018> (x) lapw lapw1 -p Fri Feb 16 19:20:59 IST 2018> (x) lapw lapw2 -qtl -p -hf Fri Feb 16 19:21:01 IST 2018> (x) lapw tetra -p Fri Feb 16 19:21:02 IST 2018> (x) lapw1 -p Fri Feb 16 19:22:55 IST 2018> (x) lapw2 -p -fermi -hf Fri Feb 16 19:22:58 IST 2018> (x) lapw optic -p Fri Feb 16 19:24:30 IST 2018> (x) lapw joint -p Fri Feb 16 19:24:38 IST 2018> (x) lapw kram -p below is a detailed error from job.err file (from job.out, I see "tetra tetra.def failed" error only): LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END FERMI - Error forrtl: severe (24): end-of-file during read, unit 4, file /home/chin/wien_data/must/test.qtl Image PC Routine Line Source tetra 004956AE Unknown Unknown Unknown tetra 00494146 Unknown Unknown Unknown tetra 00453492 Unknown Unknown Unknown tetra 00416E8C Unknown Unknown Unknown tetra 004163AC Unknown Unknown Unknown tetra 00432814 Unknown Unknown Unknown tetra 00405819 MAIN__ 219 tetra.f tetra 0040320C Unknown Unknown Unknown libc.so.6 003FF541ECDD Unknown Unknown Unknown tetra 00403109 Unknown Unknown Unknown LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END FERMI - Error OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END OPTIC END JOINT DOS END On Friday 16 February 2018, 7:15:00 PM IST, t...@theochem.tuwien.ac.at wrote: Which version of WIEN2k are you using? On Friday 2018-02-16 14:31, chin Sabsu wrote: >Date: Fri, 16 Feb 2018 14:31:16 >From: chin Sabsu >Reply-To: A Mailing list for WIEN2k users >To: A. Mailing List for WIEN2k Users >Subject: [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 ___ 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] query for -hf with lapw2 for properties
Which version of WIEN2k are you using? On Friday 2018-02-16 14:31, chin Sabsu wrote: Date: Fri, 16 Feb 2018 14:31:16 From: chin Sabsu Reply-To: A Mailing list for WIEN2k users To: A. Mailing List for WIEN2k Users Subject: [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
