Re: [Wien] semicore band ranges too large error: for MoSi2N4
Dear Dr. BlahaThe way you proposed, just worked for RKm=6, and the error below appeared for the case of RKm=7: 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -520.0 E-top -520.0 It is worth to mention that since for Si-muffin tin radius 1.68, there is a huge charge leak out, I set the muffin tin raddii as: 1 42.0 2.12 2.2 2 14.0 1.68 2.1 3 7.0 1.61 1.2 4 7.0 1.60 1.2 On Saturday, November 11, 2023 at 10:43:42 PM GMT+3:30, Peter Blaha wrote: First of all, setrmt gives: 1 42.0 2.12 2.12 2 14.0 1.68 1.68 3 7.0 1.61 1.60 4 7.0 1.60 1.60 So the N radii are much larger and Si and Mo smaller. It might be that the ghostband comes from N-2s, as the small RMT may not allow for 2 radial functions. You could try to remove the LO for N-s (only keep: 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.07 0.0010 CONT 1 1 0.30 0. CONT 1 for the N atoms (maybe use instead a HDLO). Am 11.11.2023 um 19:26 schrieb hajar.nejatipoor--- via Wien: > MoSi2N4 > H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2 > MODE OF CALC=RELA unit=bohr > 5.502431 5.502431 38.534460 90.00 90.00120.00 > ATOM -1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 4 > Mo1 NPT= 781 R0=0.1000 RMT= 2.2000 Z: 42.000 > LOCAL ROT MATRIX: 1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0. Y=0.3334 Z=0.14710600 > MULT= 2 ISPLIT= 4 > -2: X=0.6668 Y=0.3334 Z=0.85289400 > Si1 NPT= 781 R0=0.0001 RMT= 2.1000 Z: 14.000 > LOCAL ROT MATRIX: 1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -3: X=0. Y=0.6667 Z=0.82807700 > MULT= 2 ISPLIT= 4 > -3: X=0.3334 Y=0.6667 Z=0.17192300 > N 1 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000 > LOCAL ROT MATRIX: 1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -4: X=0. Y=0.3334 Z=0.93855400 > MULT= 2 ISPLIT= 4 > -4: X=0.6668 Y=0.3334 Z=0.06144600 > N 2 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000 > LOCAL ROT MATRIX: 1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 -- -- 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
Re: [Wien] semicore band ranges too large error: for MoSi2N4
First of all, setrmt gives: 1 42.0 2.12 2.12 2 14.0 1.68 1.68 3 7.0 1.61 1.60 4 7.0 1.60 1.60 So the N radii are much larger and Si and Mo smaller. It might be that the ghostband comes from N-2s, as the small RMT may not allow for 2 radial functions. You could try to remove the LO for N-s (only keep: 0.302 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.07 0.0010 CONT 1 10.30 0. CONT 1 for the N atoms (maybe use instead a HDLO). Am 11.11.2023 um 19:26 schrieb hajar.nejatipoor--- via Wien: MoSi2N4 H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2 MODE OF CALC=RELA unit=bohr 5.502431 5.502431 38.534460 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Mo1 NPT= 781 R0=0.1000 RMT= 2.2000 Z: 42.000 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.3334 Z=0.14710600 MULT= 2 ISPLIT= 4 -2: X=0.6668 Y=0.3334 Z=0.85289400 Si1 NPT= 781 R0=0.0001 RMT= 2.1000 Z: 14.000 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.6667 Z=0.82807700 MULT= 2 ISPLIT= 4 -3: X=0.3334 Y=0.6667 Z=0.17192300 N 1 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0. Y=0.3334 Z=0.93855400 MULT= 2 ISPLIT= 4 -4: X=0.6668 Y=0.3334 Z=0.06144600 N 2 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: 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] semicore band ranges too large error: for MoSi2N4
Dear Wien2k developers and usersI want to converge RKmax for the monolayer MoSi2N4.For Rkm=6, the scf is converged without problem, but when running the scf with Rkm=7, the error "'LAPW2' - semicore band-ranges too large, ghostbands" appears. I tried with changing muffin tin radii, but the problem remained. I appreciate for any help. MoSi2N4 structure is:MoSi2N4H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2MODE OF CALC=RELA unit=bohr 5.502431 5.502431 38.534460 90.00 90.00120.00ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4Mo1 NPT= 781 R0=0.1000 RMT= 2.2000 Z: 42.000LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000ATOM -2: X=0. Y=0.3334 Z=0.14710600 MULT= 2 ISPLIT= 4 -2: X=0.6668 Y=0.3334 Z=0.85289400Si1 NPT= 781 R0=0.0001 RMT= 2.1000 Z: 14.000LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000ATOM -3: X=0. Y=0.6667 Z=0.82807700 MULT= 2 ISPLIT= 4 -3: X=0.3334 Y=0.6667 Z=0.17192300N 1 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000ATOM -4: X=0. Y=0.3334 Z=0.93855400 MULT= 2 ISPLIT= 4 -4: X=0.6668 Y=0.3334 Z=0.06144600N 2 NPT= 781 R0=0.0001 RMT= 1.2000 Z: 7.000LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000---case.in1c is:WFFIL EF=.7144089124451760 Old .1144089124451760 1.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0. CONT 1 0 -4.62 0.0001 STOP 1 1 0.30 0. CONT 1 1 -2.65 0.0010 CONT 1 2 0.30 0.0010 CONT 1 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0. CONT 1 1 0.30 0. CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0. CONT 1 0 -1.07 0.0010 CONT 1 1 0.30 0. CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0. CONT 1 0 -1.07 0.0010 CONT 1 1 0.30 0. CONT 1 ___ 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] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
Did you forget to run x_nmr -mode in1 ??? The error is in lapw1, it cannot read the in1 file. All other errors re follow-up ... One needs to inspect case.in1_nmr Am 11.11.2023 um 17:28 schrieb Michael Fechtelkord via Wien: Hello all, I got a Fortran error during the lapw 1 / lapw2 subroutines in the x_nmr_lapw script. The structures are simple (two atoms, most cubic Fm-3m) but contain heavy metal atoms like Hg or Tl. I am interested in the theoretical 19F Chemical shift to compare to the experimental. The scf cycles converge after initialization (RMT reduce 0%, rkmax 7, ecut -11, 1000 k points, pbe, cc 0.0001 ec 0.0001) nmr initialization works fine with default parameters. K mesh was set to 100 k points. The I/O error is listed as follows: klist ready nmr: klists done cd ./nmr_q0 ... x lapw1 -nmr -scratch /scratch/WIEN2K/ forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.in1 Image PC Routine Line Source lapw1 004DD47E Unknown Unknown Unknown lapw1 004DC95C Unknown Unknown Unknown lapw1 0042DEBC find_nloat_ 15 find_nloat_tmp_.F lapw1 0045CF17 inilpw_ 256 inilpw.f lapw1 004617D1 MAIN__ 48 lapw1_tmp_.F lapw1 00405B4D Unknown Unknown Unknown libc-2.31.so 14D053D9E24D __libc_start_main Unknown Unknown lapw1 00405A7A Unknown Unknown Unknown 0.004u 0.004s 0:00.02 0.0% 0+0k 16+8io 1pf+0w error: command /usr/local/WIEN2K/lapw1 lapw1.def failed cd ./nmr_q0 ... x lapw2 -fermi -scratch /scratch/WIEN2K/ forrtl: severe (24): end-of-file during read, unit 30, file /home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.energy Image PC Routine Line Source lapw2 0050D0E6 Unknown Unknown Unknown lapw2 00443014 fermi_ 48 fermi_tmp_.F lapw2 00496ED7 MAIN__ 416 lapw2_tmp_.F lapw2 00404ACD Unknown Unknown Unknown libc-2.31.so 14573490924D __libc_start_main Unknown Unknown lapw2 004049FA Unknown Unknown Unknown 0.010u 0.007s 0:00.02 50.0% 0+0k 0+320io 1pf+0w error: command /usr/local/WIEN2K/lapw2 lapw2.def failed ... lapw2 ready cd ./ ... x lcore -f TlF3 CORE END 0.023u 0.003s 0:00.02 100.0% 0+0k 0+1592io 1pf+0w lcore ready EXECUTING: /usr/local/WIEN2K/nmr -case TlF3 -mode current -green -scratch /scratch/WIEN2K/ -noco forrtl: severe (24): end-of-file during read, unit 11, file /scratch/WIEN2K/nmr_q0.vector Image PC Routine Line Source nmr 00544843 Unknown Unknown Unknown nmr 0041BA19 read_vector0_ 21 read_vector_tmp_.F nmr 00467106 make_current_ 35 make_current_tmp_.F nmr 0041B706 MAIN__ 28 nmr.f nmr 0040468D Unknown Unknown Unknown libc-2.31.so 146A73B0924D __libc_start_main Unknown Unknown nmr 004045BA Unknown Unknown Unknown stop error I don't know if the nmr routine has problems to handle the heavy atoms or I just did something wrong. Calculations with lighter atoms work well (AlF3, KAlF4, Na2AlF6 etc.) Best regards, Michael Fechtelkord -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: 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
Re: [Wien] Speed of cluster nodes
For your problem, you just need to reduce the Energy window in case.inso when you do the fine k-mesh (no scf with this k-mesh). Make sure, your emin does not cut bands, but falls in a "gap". Usually, all k-points take the same time (within 10 % or so). It looks more as if one node is (temporarely) overloaded or has network (disk) problems. Try to check it by logging into this node and use eg. "top". Am 10.11.2023 um 18:53 schrieb pluto via Wien: Dear Prof. Blaha, dear All, Thank you for you comment. When changing numbers as you suggested the convergence over few cycles didn't look very good. So I decided to redo the calculation with init_lapw -prec 1 -ecut 0.999, I think this is safer and I hope the files will be smaller. Once this is done, I will try to reduce emax in case.inso. The origin of the problem is that I would like to make a kx-ky mesh for the slab, this means maybe 2000-3000 kpoints to see bands as surfaces nicely. Then the output files become very large, and case.qtl files are large too (I typically do a SOC and FM calculation). One can limit the energy range in case.inq to e.g. from -1 to 1, but this sometimes (for unknown reasons) leads to some counting issues of the bands, i.e. different k-points have different bands order. This might be related to the lower energy cutting though a band, but some time ago I tried different ranges in case.inq and it was not very helpful (but I need to try more). Anyway, not a big deal, in the end this can be sorted out in many ways. In general most of the time I only need bands from say -10 to 10 eV around the Fermi level, so in general it is good to learn how to calculate only that, perhaps increasing the calculation speed and reducing the output file sizes. Another question: I often run on the older cluster. All nodes should be the same and I distribute k-points uniformly (e.g. 8 k-points per node). I noticed that sometimes some nodes are calculating much slower (e.g. lapw1 or lapwso) than other nodes. Is that normal? I would expect maybe small fluctuations due to the particular CPU cooling efficiency etc., but nothing dramatic. Or perhaps sometimes some k-points need more time? Best, Lukasz On 2023-11-07 18:42, Peter Blaha wrote: I'm not quite sure what you mean. restore your saved calculation and: i) Reduce emax in case.inso This reduces the size of case.vectorso, but has no influence on the scf. (One iteration is enough). ii) reduce Ecut in case.in1. However, this will make your spinorbit calculation much less accurate. You need to run the scf, but it should converge quicker . Am 07.11.2023 um 18:26 schrieb pluto via Wien: Dear All, I have a larger FM-SOC calculation converged (and saved) with the default Ecut. I would like to converge with smaller Ecut (say 1 Ry), to have the output files smaller. Is there a good way to do this, using the converged one as a starting point, to avoid the lenghty convergence? Best, Lukasz ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: 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] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
Hello all, I got a Fortran error during the lapw 1 / lapw2 subroutines in the x_nmr_lapw script. The structures are simple (two atoms, most cubic Fm-3m) but contain heavy metal atoms like Hg or Tl. I am interested in the theoretical 19F Chemical shift to compare to the experimental. The scf cycles converge after initialization (RMT reduce 0%, rkmax 7, ecut -11, 1000 k points, pbe, cc 0.0001 ec 0.0001) nmr initialization works fine with default parameters. K mesh was set to 100 k points. The I/O error is listed as follows: klist ready nmr: klists done cd ./nmr_q0 ... x lapw1 -nmr -scratch /scratch/WIEN2K/ forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.in1 Image PC Routine Line Source lapw1 004DD47E Unknown Unknown Unknown lapw1 004DC95C Unknown Unknown Unknown lapw1 0042DEBC find_nloat_ 15 find_nloat_tmp_.F lapw1 0045CF17 inilpw_ 256 inilpw.f lapw1 004617D1 MAIN__ 48 lapw1_tmp_.F lapw1 00405B4D Unknown Unknown Unknown libc-2.31.so 14D053D9E24D __libc_start_main Unknown Unknown lapw1 00405A7A Unknown Unknown Unknown 0.004u 0.004s 0:00.02 0.0% 0+0k 16+8io 1pf+0w error: command /usr/local/WIEN2K/lapw1 lapw1.def failed cd ./nmr_q0 ... x lapw2 -fermi -scratch /scratch/WIEN2K/ forrtl: severe (24): end-of-file during read, unit 30, file /home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.energy Image PC Routine Line Source lapw2 0050D0E6 Unknown Unknown Unknown lapw2 00443014 fermi_ 48 fermi_tmp_.F lapw2 00496ED7 MAIN__ 416 lapw2_tmp_.F lapw2 00404ACD Unknown Unknown Unknown libc-2.31.so 14573490924D __libc_start_main Unknown Unknown lapw2 004049FA Unknown Unknown Unknown 0.010u 0.007s 0:00.02 50.0% 0+0k 0+320io 1pf+0w error: command /usr/local/WIEN2K/lapw2 lapw2.def failed ... lapw2 ready cd ./ ... x lcore -f TlF3 CORE END 0.023u 0.003s 0:00.02 100.0% 0+0k 0+1592io 1pf+0w lcore ready EXECUTING: /usr/local/WIEN2K/nmr -case TlF3 -mode current -green -scratch /scratch/WIEN2K/ -noco forrtl: severe (24): end-of-file during read, unit 11, file /scratch/WIEN2K/nmr_q0.vector Image PC Routine Line Source nmr 00544843 Unknown Unknown Unknown nmr 0041BA19 read_vector0_ 21 read_vector_tmp_.F nmr 00467106 make_current_ 35 make_current_tmp_.F nmr 0041B706 MAIN__ 28 nmr.f nmr 0040468D Unknown Unknown Unknown libc-2.31.so 146A73B0924D __libc_start_main Unknown Unknown nmr 004045BA Unknown Unknown Unknown stop error I don't know if the nmr routine has problems to handle the heavy atoms or I just did something wrong. Calculations with lighter atoms work well (AlF3, KAlF4, Na2AlF6 etc.) Best regards, Michael Fechtelkord -- Dr. Michael Fechtelkord Institut für Geologie, Mineralogie und Geophysik Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Phone: +49 (234) 32-24380 Fax: +49 (234) 32-04380 Email: michael.fechtelk...@ruhr-uni-bochum.de Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ ___ 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
