Support forum for VASP
https://ks.vasp.at/
Dear support team,
Whenever I use the KPOINTS_OPT file for band structure (BS) calculations in VASP 6.3.2, the job terminates with a "BAD TERMINATION" warning. Could this issue be related to incorrect input settings? I have attached the input and output files.
Thanks,
Shweta
I am sorry that you are experiencing this problem.
Can you try re-running the calculation with a lower number k-points in KPOINTS (1 2 1), lower number of k-points KPOINTS_OPT (2 points per segment), commenting out ENCUT, ADDGRID and LASPH in your INCAR file and running the calculation on a smaller number of MPI ranks?
If this still does not work, can you try commenting out LORBIT=11?
Dear shweta_choudhary,
I can run your example using the same settings as you smoothly with vasp.6.5.0, as shown below:
Code: Select all
werner@x13dai-t:~/Downloads/with_kpoints_opt$ module load vasp
Notice: Generated new FI_PSM3_UUID: cf5d756c-e15f-4a3c-9044-11d259c9043d
Loads the hdf5/1.14.4_3-oneapi.2024.2.0 environment.
Loads the wannier90/v3.1.0-serial-oneapi.2024.2.0 environment.
Loads the dftd4/devhub-oneapi.2024.2.0 environment.
Loads the vasp/6.5.0-oneapi.2024.2.0 environment.
werner@x13dai-t:~/Downloads/with_kpoints_opt$ mpirun -n 88 vasp_std
running 88 mpi-ranks, on 1 nodes
distrk: each k-point on 88 cores, 1 groups
distr: one band on 1 cores, 88 groups
vasp.6.5.0 16Dec24 (build Dec 29 2024 16:03:31) complex
POSCAR found type information on POSCAR BiBrO
POSCAR found : 3 types and 44 ions
Reading from existing POTCAR
scaLAPACK will be used
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
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: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for (Slater+PW92), standard interpolation
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 0.481472955430E+04 0.48147E+04 -0.23598E+05 6336 0.201E+03
DAV: 2 0.359787239547E+03 -0.44549E+04 -0.43646E+04 6336 0.509E+02
DAV: 3 -0.249198457950E+03 -0.60899E+03 -0.60369E+03 8448 0.185E+02
DAV: 4 -0.269167058478E+03 -0.19969E+02 -0.19947E+02 6600 0.387E+01
DAV: 5 -0.269852218881E+03 -0.68516E+00 -0.68513E+00 9504 0.707E+00 0.388E+01
DAV: 6 -0.227209769946E+03 0.42642E+02 -0.19049E+02 11088 0.535E+01 0.147E+01
DAV: 7 -0.226771890940E+03 0.43788E+00 -0.27000E+01 7304 0.110E+01 0.877E+00
DAV: 8 -0.226727251244E+03 0.44640E-01 -0.61421E+00 8272 0.531E+00 0.303E+00
DAV: 9 -0.226591055669E+03 0.13620E+00 -0.67359E-01 10384 0.237E+00 0.101E+00
DAV: 10 -0.226604025603E+03 -0.12970E-01 -0.11671E-01 7744 0.780E-01 0.413E-01
DAV: 11 -0.226604640612E+03 -0.61501E-03 -0.82036E-03 9240 0.226E-01 0.199E-01
DAV: 12 -0.226605262532E+03 -0.62192E-03 -0.51103E-03 8536 0.148E-01 0.901E-02
DAV: 13 -0.226605376685E+03 -0.11415E-03 -0.38250E-04 8096 0.544E-02 0.656E-02
DAV: 14 -0.226605344645E+03 0.32040E-04 -0.28531E-04 9152 0.424E-02 0.161E-02
DAV: 15 -0.226605345641E+03 -0.99601E-06 -0.25991E-05 8272 0.114E-02 0.548E-03
DAV: 16 -0.226605345277E+03 0.36466E-06 -0.57017E-06 8008 0.583E-03 0.244E-03
DAV: 17 -0.226605344769E+03 0.50809E-06 -0.82089E-07 8360 0.213E-03 0.128E-03
DAV: 18 -0.226605344919E+03 -0.15024E-06 -0.15432E-07 8008 0.973E-04 0.641E-04
DAV: 19 -0.226605345050E+03 -0.13144E-06 -0.34908E-08 7656 0.492E-04 0.516E-04
DAV: 20 -0.226605345096E+03 -0.45497E-07 -0.68928E-09 5808 0.279E-04 0.470E-04
DAV: 21 -0.226605345107E+03 -0.11394E-07 -0.23395E-09 6160 0.168E-04 0.455E-04
DAV: 22 -0.226605345128E+03 -0.21224E-07 -0.81962E-10 5192 0.134E-04 0.452E-04
DAV: 23 -0.226605345137E+03 -0.85201E-08 -0.45035E-10 5016 0.105E-04
1 F= -.22660535E+03 E0= -.22660535E+03 d E =-.965488E-11
Start KPOINTS_OPT (optional k-point list driver)
k-point batch [1-12\140]
N E dE ncg
DAV: 1 0.198850332042E+05 0.78630E+04 6336
DAV: 2 -0.320191573224E+05 -0.51904E+05 6336
DAV: 3 -0.390016407541E+05 -0.69825E+04 8448
DAV: 4 -0.392242228407E+05 -0.22258E+03 6864
DAV: 5 -0.392316763051E+05 -0.74535E+01 9504
DAV: 6 -0.392318529391E+05 -0.17663E+00 8536
DAV: 7 -0.392318547227E+05 -0.17836E-02 9504
DAV: 8 -0.392318547668E+05 -0.44028E-04 8184
DAV: 9 -0.392318547673E+05 -0.53370E-06 9504
DAV: 10 -0.392318547673E+05 -0.15985E-07 4928
DAV: 11 -0.392318547673E+05 -0.35798E-08 6336
k-point batch [13-24\140]
N E dE ncg
DAV: 1 0.200637036660E+05 -0.27134E+05 6336
DAV: 2 -0.319664450028E+05 -0.52030E+05 6336
DAV: 3 -0.390109989361E+05 -0.70446E+04 8448
DAV: 4 -0.392356220204E+05 -0.22462E+03 6776
DAV: 5 -0.392431788651E+05 -0.75568E+01 9504
DAV: 6 -0.392433559389E+05 -0.17707E+00 8360
DAV: 7 -0.392433587919E+05 -0.28530E-02 9592
DAV: 8 -0.392433588385E+05 -0.46643E-04 7920
DAV: 9 -0.392433588392E+05 -0.67244E-06 9592
DAV: 10 -0.392433588392E+05 -0.15978E-07 4840
DAV: 11 -0.392433588392E+05 -0.46712E-08 6336
k-point batch [25-36\140]
N E dE ncg
DAV: 1 0.199476968391E+05 -0.35493E+05 6336
DAV: 2 -0.320292533808E+05 -0.51977E+05 6336
DAV: 3 -0.390250528382E+05 -0.69958E+04 8448
DAV: 4 -0.392463204214E+05 -0.22127E+03 6952
DAV: 5 -0.392536710469E+05 -0.73506E+01 9504
DAV: 6 -0.392538463279E+05 -0.17528E+00 8360
DAV: 7 -0.392538491785E+05 -0.28506E-02 9592
DAV: 8 -0.392538492246E+05 -0.46166E-04 7832
DAV: 9 -0.392538492253E+05 -0.67528E-06 9592
DAV: 10 -0.392538492253E+05 -0.50568E-08 5016
k-point batch [37-48\140]
N E dE ncg
DAV: 1 0.198502788688E+05 0.75523E+04 6336
DAV: 2 -0.320423794104E+05 -0.51893E+05 6336
DAV: 3 -0.390015499754E+05 -0.69592E+04 8448
DAV: 4 -0.392239984174E+05 -0.22245E+03 6688
DAV: 5 -0.392315823336E+05 -0.75839E+01 9504
DAV: 6 -0.392317594370E+05 -0.17710E+00 8536
DAV: 7 -0.392317612250E+05 -0.17880E-02 9504
DAV: 8 -0.392317612690E+05 -0.44018E-04 8448
DAV: 9 -0.392317612695E+05 -0.53975E-06 9504
DAV: 10 -0.392317612696E+05 -0.11933E-07 5016
DAV: 11 -0.392317612696E+05 -0.51950E-08 6336
k-point batch [49-60\140]
N E dE ncg
DAV: 1 0.198619280946E+05 -0.67932E+04 6336
DAV: 2 -0.320371194647E+05 -0.51899E+05 6336
DAV: 3 -0.389997102866E+05 -0.69626E+04 8448
DAV: 4 -0.392219034792E+05 -0.22219E+03 6952
DAV: 5 -0.392293293352E+05 -0.74259E+01 9504
DAV: 6 -0.392295065834E+05 -0.17725E+00 8448
DAV: 7 -0.392295083802E+05 -0.17969E-02 9504
DAV: 8 -0.392295084245E+05 -0.44266E-04 7920
DAV: 9 -0.392295084250E+05 -0.54214E-06 9504
DAV: 10 -0.392295084250E+05 -0.10419E-07 4752
DAV: 11 -0.392295084250E+05 -0.34925E-08 6336
k-point batch [61-72\140]
N E dE ncg
DAV: 1 0.201402695680E+05 -0.69198E+05 6336
DAV: 2 -0.319668836487E+05 -0.52107E+05 6336
DAV: 3 -0.390278252019E+05 -0.70609E+04 8448
DAV: 4 -0.392525480428E+05 -0.22472E+03 7040
DAV: 5 -0.392598657677E+05 -0.73177E+01 9504
DAV: 6 -0.392600419403E+05 -0.17617E+00 8360
DAV: 7 -0.392600436877E+05 -0.17473E-02 9504
DAV: 8 -0.392600437310E+05 -0.43293E-04 7832
DAV: 9 -0.392600437315E+05 -0.52985E-06 9504
DAV: 10 -0.392600437315E+05 -0.98589E-08 5016
k-point batch [73-84\140]
N E dE ncg
DAV: 1 0.197763295010E+05 0.16881E+04 6336
DAV: 2 -0.320572071628E+05 -0.51834E+05 6336
DAV: 3 -0.390079149547E+05 -0.69507E+04 8448
DAV: 4 -0.392284583063E+05 -0.22054E+03 6688
DAV: 5 -0.392360130431E+05 -0.75547E+01 9504
DAV: 6 -0.392361838869E+05 -0.17084E+00 8272
DAV: 7 -0.392361911411E+05 -0.72542E-02 9944
DAV: 8 -0.392361911981E+05 -0.56973E-04 8184
DAV: 9 -0.392361911993E+05 -0.12333E-05 9944
DAV: 10 -0.392361911993E+05 -0.10557E-07 5456
DAV: 11 -0.392361911993E+05 -0.40891E-08 6336
k-point batch [85-96\140]
N E dE ncg
DAV: 1 0.199876381380E+05 -0.40412E+05 6336
DAV: 2 -0.319945351785E+05 -0.51982E+05 6336
DAV: 3 -0.390226581605E+05 -0.70281E+04 8448
DAV: 4 -0.392452986160E+05 -0.22264E+03 6688
DAV: 5 -0.392528724542E+05 -0.75738E+01 9504
DAV: 6 -0.392530476983E+05 -0.17524E+00 8624
DAV: 7 -0.392530505724E+05 -0.28740E-02 9592
DAV: 8 -0.392530506187E+05 -0.46293E-04 8360
DAV: 9 -0.392530506194E+05 -0.67583E-06 9592
DAV: 10 -0.392530506194E+05 -0.10987E-07 5104
DAV: 11 -0.392530506194E+05 -0.26339E-08 6336
k-point batch [97-108\140]
N E dE ncg
DAV: 1 0.198770446703E+05 -0.41337E+05 6336
DAV: 2 -0.320336326200E+05 -0.51911E+05 6336
DAV: 3 -0.390116937434E+05 -0.69781E+04 8448
DAV: 4 -0.392337091664E+05 -0.22202E+03 6688
DAV: 5 -0.392412955975E+05 -0.75864E+01 9504
DAV: 6 -0.392414721891E+05 -0.17659E+00 8448
DAV: 7 -0.392414739538E+05 -0.17647E-02 9504
DAV: 8 -0.392414739977E+05 -0.43811E-04 8272
DAV: 9 -0.392414739982E+05 -0.53908E-06 9504
DAV: 10 -0.392414739982E+05 -0.99317E-08 4576
k-point batch [109-120\140]
N E dE ncg
DAV: 1 0.198773495920E+05 0.56729E+04 6336
DAV: 2 -0.320154252766E+05 -0.51893E+05 6336
DAV: 3 -0.390005229791E+05 -0.69851E+04 8448
DAV: 4 -0.392234331393E+05 -0.22291E+03 6776
DAV: 5 -0.392309952169E+05 -0.75621E+01 9504
DAV: 6 -0.392311702726E+05 -0.17506E+00 8448
DAV: 7 -0.392311731402E+05 -0.28676E-02 9592
DAV: 8 -0.392311731864E+05 -0.46205E-04 8272
DAV: 9 -0.392311731871E+05 -0.67634E-06 9592
DAV: 10 -0.392311731871E+05 -0.14050E-07 4752
DAV: 11 -0.392311731871E+05 0.21100E-09 6336
k-point batch [121-132\140]
N E dE ncg
DAV: 1 0.199868070462E+05 -0.10998E+05 6336
DAV: 2 -0.321399549084E+05 -0.52127E+05 6424
DAV: 3 -0.390196887651E+05 -0.68797E+04 8448
DAV: 4 -0.392364342337E+05 -0.21675E+03 6688
DAV: 5 -0.392439296620E+05 -0.74954E+01 9504
DAV: 6 -0.392441071834E+05 -0.17752E+00 8536
DAV: 7 -0.392441089668E+05 -0.17834E-02 9504
DAV: 8 -0.392441090107E+05 -0.43820E-04 8448
DAV: 9 -0.392441090112E+05 -0.53339E-06 9504
DAV: 10 -0.392441090112E+05 -0.11249E-07 5192
DAV: 11 -0.392441090112E+05 -0.70067E-08 6336
k-point batch [133-140\140]
N E dE ncg
DAV: 1 0.332034372060E+05 -0.52646E+05 4224
DAV: 2 -0.151807352981E+04 -0.34722E+05 4224
DAV: 3 -0.623458161347E+04 -0.47165E+04 5632
DAV: 4 -0.638420896004E+04 -0.14963E+03 4576
DAV: 5 -0.638918069123E+04 -0.49717E+01 6336
DAV: 6 -0.638929920588E+04 -0.11851E+00 5632
DAV: 7 -0.638930037831E+04 -0.11724E-02 6336
DAV: 8 -0.638930040742E+04 -0.29111E-04 5368
DAV: 9 -0.638930040778E+04 -0.35586E-06 6424
DAV: 10 -0.638930040778E+04 -0.52896E-08 3168
writing wavefunctions
FYI, I have attached the input and output files.
Regards,
Zhao