Hello all,
I am trying to calculate vibrational frequencies of propane physisorbed to a Pt(111) surface. The calculation fails shortly after beginning and gives me the following error: " Error EDDAV: Call to ZHEGV failed. Returncode = 1 1 128 ".
The POSCAR file I am using was generated using the output of an ionic relaxation calculation for the same system which converged without issues. Any help or suggestions would be greatly appreciated.
Error EDDAV: Call to ZHEGV failed. Returncode = 1 1 128
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dade_walker
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Error EDDAV: Call to ZHEGV failed. Returncode = 1 1 128
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merzuk.kaltak
- Administrator
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Re: Error EDDAV: Call to ZHEGV failed. Returncode = 1 1 128
Dear Dade Walker,
This seems to be related to vasp-5.4.4.
Your job might finished successfully if you read in a WAVECAR from a previously converged calculation (for instance PBE solution of the KS equations).
Note, the robustness of the electronic minimizers in vasp has been improved since 5.4.4.
I have started the calculation with vasp 6.4.1 successfully:
This seems to be related to vasp-5.4.4.
Your job might finished successfully if you read in a WAVECAR from a previously converged calculation (for instance PBE solution of the KS equations).
Note, the robustness of the electronic minimizers in vasp has been improved since 5.4.4.
I have started the calculation with vasp 6.4.1 successfully:
Code: Select all
running 64 mpi-ranks, with 1 threads/rank, on 1 nodes
distrk: each k-point on 64 cores, 1 groups
distr: one band on 1 cores, 64 groups
vasp.6.4.1 05Apr23 (build May 8 2023 10:09:39) complex
POSCAR found : 3 types and 75 ions
Reading from existing POTCAR
scaLAPACK will be used
Reading from existing POTCAR
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: If you want to do very accurate calculations, keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.564376020159E+04 0.56438E+04 -0.23240E+05 8960 0.102E+03
DAV: 2 0.171255828097E+03 -0.54725E+04 -0.49041E+04 8960 0.388E+02
DAV: 3 -0.427297067028E+03 -0.59855E+03 -0.54744E+03 11520 0.105E+02
DAV: 4 -0.457285202452E+03 -0.29988E+02 -0.28934E+02 11456 0.308E+01
DAV: 5 -0.457860152723E+03 -0.57495E+00 -0.57417E+00 10624 0.337E+00 0.330E+01
DAV: 6 -0.439850717652E+03 0.18009E+02 -0.10224E+02 14080 0.269E+01 0.245E+01
DAV: 7 -0.471589481677E+03 -0.31739E+02 -0.26574E+02 14144 0.502E+01 0.337E+01
DAV: 8 -0.462023314190E+03 0.95662E+01 -0.92120E+01 16768 0.445E+01 0.349E+01
DAV: 9 -0.428061889976E+03 0.33961E+02 -0.40390E+01 15680 0.270E+01 0.107E+01
DAV: 10 -0.426654028826E+03 0.14079E+01 -0.10231E+01 13120 0.796E+00 0.413E+00
DAV: 11 -0.426792503394E+03 -0.13847E+00 -0.35736E+00 13888 0.498E+00 0.520E+00
DAV: 12 -0.426499216686E+03 0.29329E+00 -0.29260E+00 12864 0.443E+00 0.295E+00
DAV: 13 -0.426568329437E+03 -0.69113E-01 -0.14841E+00 13440 0.344E+00 0.349E+00
DAV: 14 -0.426358222179E+03 0.21011E+00 -0.11592E+00 15424 0.288E+00 0.108E+00
DAV: 15 -0.426340107966E+03 0.18114E-01 -0.86033E-02 13504 0.853E-01 0.429E-01
DAV: 16 -0.426338655183E+03 0.14528E-02 -0.20125E-02 14144 0.428E-01 0.355E-01
DAV: 17 -0.426339016750E+03 -0.36157E-03 -0.18773E-02 13440 0.396E-01 0.398E-01
DAV: 18 -0.426339013011E+03 0.37392E-05 -0.12694E-02 13312 0.310E-01 0.379E-01
DAV: 19 -0.426337161738E+03 0.18513E-02 -0.73736E-03 13504 0.231E-01 0.156E-01
DAV: 20 -0.426337036645E+03 0.12509E-03 -0.12746E-03 14080 0.108E-01 0.890E-02
DAV: 21 -0.426337693975E+03 -0.65733E-03 -0.74835E-04 11200 0.698E-02 0.502E-02
DAV: 22 -0.426338623287E+03 -0.92931E-03 -0.58138E-04 11328 0.673E-02 0.665E-02
DAV: 23 -0.426339358786E+03 -0.73550E-03 -0.49173E-04 11520 0.574E-02 0.798E-02
DAV: 24 -0.426339766779E+03 -0.40799E-03 -0.28056E-04 11584 0.446E-02 0.699E-02
DAV: 25 -0.426340383808E+03 -0.61703E-03 -0.25268E-04 11648 0.450E-02 0.395E-02
DAV: 26 -0.426340648069E+03 -0.26426E-03 -0.12157E-04 11264 0.325E-02 0.153E-02
DAV: 27 -0.426340919218E+03 -0.27115E-03 -0.51426E-05 11456 0.199E-02 0.210E-02
DAV: 28 -0.426341122079E+03 -0.20286E-03 -0.29776E-05 11008 0.156E-02 0.156E-02
DAV: 29 -0.426341232083E+03 -0.11000E-03 -0.17872E-05 11456 0.110E-02 0.126E-02
DAV: 30 -0.426341341133E+03 -0.10905E-03 -0.15339E-05 10880 0.945E-03 0.793E-03
DAV: 31 -0.426341412705E+03 -0.71572E-04 -0.43825E-06 11712 0.566E-03 0.549E-03
DAV: 32 -0.426341540476E+03 -0.12777E-03 -0.46283E-06 10112 0.461E-03 0.291E-03
DAV: 33 -0.426341581582E+03 -0.41106E-04 -0.13939E-06 10624 0.280E-03 0.246E-03
DAV: 34 -0.426341629159E+03 -0.47577E-04 -0.15381E-06 9856 0.232E-03 0.147E-03
DAV: 35 -0.426341649981E+03 -0.20822E-04 -0.47677E-07 10432 0.161E-03 0.166E-03
DAV: 36 -0.426341667852E+03 -0.17871E-04 -0.43576E-07 10048 0.132E-03 0.106E-03
DAV: 37 -0.426341674663E+03 -0.68119E-05 -0.11962E-07 11456 0.887E-04 0.800E-04
DAV: 38 -0.426341685021E+03 -0.10358E-04 -0.24531E-07 9792 0.881E-04 0.728E-04
DAV: 39 -0.426341687776E+03 -0.27552E-05 -0.40969E-08 11904 0.592E-04 0.599E-04
DAV: 40 -0.426341692705E+03 -0.49290E-05 -0.76707E-08 9792 0.522E-04 0.486E-04
DAV: 41 -0.426341695297E+03 -0.25919E-05 -0.94067E-09 10432 0.318E-04 0.453E-04
DAV: 42 -0.426341697672E+03 -0.23745E-05 -0.11069E-08 9792 0.357E-04 0.152E-04
DAV: 43 -0.426341698897E+03 -0.12247E-05 0.14410E-08 9280 0.191E-04 0.190E-04
DAV: 44 -0.426341700193E+03 -0.12965E-05 0.13105E-08 9344 0.159E-04 0.141E-04
DAV: 45 -0.426341700479E+03 -0.28580E-06 0.24021E-08 7552 0.104E-04 0.889E-05
DAV: 46 -0.426341700888E+03 -0.40885E-06 0.24047E-08 6976 0.795E-05 0.682E-05
DAV: 47 -0.426341701333E+03 -0.44541E-06 0.23932E-08 6976 0.773E-05 0.338E-05
DAV: 48 -0.426341701498E+03 -0.16537E-06 0.25094E-08 7424 0.588E-05 0.295E-05
DAV: 49 -0.426341701655E+03 -0.15635E-06 0.25128E-08 6656 0.478E-05 0.239E-05
DAV: 50 -0.426341701696E+03 -0.40804E-07 0.25616E-08 7360 0.344E-05 0.183E-05
DAV: 51 -0.426341701761E+03 -0.65716E-07 0.25509E-08 6656 0.285E-05 0.833E-06
DAV: 52 -0.426341701775E+03 -0.13504E-07 0.25734E-08 6912 0.208E-05 0.674E-06
DAV: 53 -0.426341701783E+03 -0.79162E-08 0.25744E-08 6400 0.128E-05
1 F= -.46213595E+03 E0= -.46082927E+03 d E =-.261336E+01
Finite differences POTIM= 0.02000 DOF= 33
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426333248795E+03 0.84530E-02 -0.97556E-01 8960 0.900E-01 0.203E-01
DAV: 2 -0.426332637781E+03 0.61101E-03 -0.34564E-03 9664 0.646E-02 0.113E-01
DAV: 3 -0.426332823341E+03 -0.18556E-03 -0.28736E-03 11648 0.109E-01 0.149E-01
DAV: 4 -0.426332682945E+03 0.14040E-03 -0.39705E-03 12992 0.133E-01 0.116E-01
DAV: 5 -0.426332503937E+03 0.17901E-03 -0.13679E-03 12672 0.841E-02 0.484E-02
DAV: 6 -0.426332490896E+03 0.13041E-04 -0.35054E-04 12544 0.459E-02 0.405E-02
DAV: 7 -0.426332469597E+03 0.21300E-04 -0.14880E-04 12736 0.324E-02 0.159E-02
DAV: 8 -0.426332469688E+03 -0.91793E-07 -0.33322E-05 11712 0.178E-02 0.121E-02
DAV: 9 -0.426332468040E+03 0.16488E-05 -0.10444E-05 11904 0.102E-02 0.473E-03
DAV: 10 -0.426332468483E+03 -0.44372E-06 -0.35831E-06 11712 0.580E-03 0.447E-03
DAV: 11 -0.426332469011E+03 -0.52818E-06 -0.25864E-06 11264 0.483E-03 0.394E-03
DAV: 12 -0.426332469090E+03 -0.78813E-07 -0.10270E-06 11648 0.310E-03 0.109E-03
DAV: 13 -0.426332469327E+03 -0.23632E-06 -0.16561E-07 10944 0.114E-03 0.898E-04
DAV: 14 -0.426332469708E+03 -0.38103E-06 -0.62012E-08 9728 0.800E-04 0.601E-04
DAV: 15 -0.426332470077E+03 -0.36939E-06 -0.68266E-09 9920 0.528E-04 0.268E-04
DAV: 16 -0.426332470720E+03 -0.64349E-06 0.25080E-09 9792 0.323E-04 0.290E-04
DAV: 17 -0.426332471023E+03 -0.30274E-06 0.16538E-08 8704 0.265E-04 0.135E-04
DAV: 18 -0.426332471268E+03 -0.24523E-06 0.19459E-08 7232 0.179E-04 0.197E-04
DAV: 19 -0.426332471610E+03 -0.34191E-06 0.15574E-08 9088 0.181E-04 0.120E-04
DAV: 20 -0.426332471802E+03 -0.19174E-06 0.22205E-08 7232 0.128E-04 0.773E-05
DAV: 21 -0.426332472046E+03 -0.24383E-06 0.20197E-08 8256 0.105E-04 0.692E-05
DAV: 22 -0.426332472136E+03 -0.90280E-07 0.24411E-08 6976 0.739E-05 0.336E-05
DAV: 23 -0.426332472290E+03 -0.15355E-06 0.23287E-08 7040 0.530E-05 0.297E-05
DAV: 24 -0.426332472340E+03 -0.50757E-07 0.25034E-08 7040 0.454E-05 0.215E-05
DAV: 25 -0.426332472368E+03 -0.27241E-07 0.25500E-08 6784 0.322E-05 0.213E-05
DAV: 26 -0.426332472411E+03 -0.43306E-07 0.25169E-08 6400 0.280E-05 0.981E-06
DAV: 27 -0.426332472434E+03 -0.23283E-07 0.25472E-08 6848 0.230E-05 0.962E-06
DAV: 28 -0.426332472451E+03 -0.16647E-07 0.25427E-08 6528 0.189E-05 0.500E-06
DAV: 29 -0.426332472455E+03 -0.38999E-08 0.25593E-08 6720 0.132E-05
2 F= -.46212664E+03 E0= -.46081993E+03 d E =-.261341E+01
Finite differences progress:
Degree of freedom: 1/ 33
Displacement: 1/ 2
Total: 1/ 66
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.426335223023E+03 -0.27506E-02 -0.38907E+00 8960 0.185E+00 0.405E-01
DAV: 2 -0.426332908250E+03 0.23148E-02 -0.14329E-02 9856 0.131E-01 0.227E-01
DAV: 3 -0.426333806925E+03 -0.89868E-03 -0.12151E-02 11776 0.225E-01 0.314E-01
DAV: 4 -0.426333055102E+03 0.75182E-03 -0.16234E-02 12864 0.267E-01 0.223E-01
DAV: 5 -0.426332381331E+03 0.67377E-03 -0.49840E-03 12480 0.162E-01 0.925E-02
DAV: 6 -0.426332318896E+03 0.62436E-04 -0.12335E-03 12352 0.857E-02 0.747E-02
DAV: 7 -0.426332251026E+03 0.67870E-04 -0.57268E-04 12864 0.627E-02 0.334E-02
DAV: 8 -0.426332253565E+03 -0.25388E-05 -0.15765E-04 11840 0.385E-02 0.277E-02
DAV: 9 -0.426332243173E+03 0.10391E-04 -0.49610E-05 12096 0.229E-02 0.923E-03
DAV: 10 -0.426332245060E+03 -0.18866E-05 -0.14277E-05 11904 0.116E-02 0.930E-03
...