Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
using from now: INCAR
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 2 types and 109 ions
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
creating 32 CUFFT plans with grid size 112 x 36 x 36...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.135663436396E+05 0.13566E+05 -0.71784E+05 9104 0.996E+02
DAV: 2 -0.129028080770E+03 -0.13695E+05 -0.13203E+05 7928 0.410E+02
DAV: 3 -0.829872727582E+03 -0.70084E+03 -0.66776E+03 10080 0.797E+01
DAV: 4 -0.860613454639E+03 -0.30741E+02 -0.29451E+02 9240 0.129E+01
DAV: 5 -0.862467899942E+03 -0.18544E+01 -0.18146E+01 10328 0.273E+00 0.172E+03
DAV: 6 -0.247732937106E+04 -0.16149E+04 -0.11640E+04 10956 0.117E+02 0.304E+02
DAV: 7 -0.482225371255E+05 -0.45745E+05 -0.60913E+05 11112 0.442E+02 0.217E+03
DAV: 8 -0.345241548043E+05 0.13698E+05 -0.33249E+04 9552 0.237E+02 0.274E+03
DAV: 9 -0.332248993493E+05 0.12993E+04 -0.53475E+03 10288 0.787E+01 0.278E+03
DAV: 10 -0.322950679682E+05 0.92983E+03 -0.12543E+03 10200 0.796E+01 0.310E+03
DAV: 11 -0.283216680847E+05 0.39734E+04 -0.56205E+02 10640 0.221E+01 0.297E+03
DAV: 12 -0.123038729050E+05 0.16018E+05 -0.28106E+04 12144 0.872E+01 0.101E+03
DAV: 13 -0.176258182123E+04 0.10541E+05 -0.11063E+05 11808 0.257E+02 0.759E+02
DAV: 14 -0.380345955799E+04 -0.20409E+04 -0.18968E+04 8812 0.127E+02 0.759E+02
DAV: 15 -0.301271257426E+04 0.79075E+03 -0.48327E+03 9832 0.660E+01 0.538E+02
DAV: 16 -0.275644560738E+04 0.25627E+03 -0.18114E+03 9176 0.477E+01 0.400E+02
DAV: 17 -0.389948167342E+04 -0.11430E+04 -0.20364E+04 10424 0.807E+01 0.493E+02
DAV: 18 -0.258387299719E+04 0.13156E+04 -0.21276E+03 8944 0.349E+01 0.417E+02
DAV: 19 -0.257440990667E+04 0.94631E+01 -0.66184E+02 9064 0.250E+01 0.528E+02
DAV: 20 -0.258226591382E+04 -0.78560E+01 -0.27056E+02 8816 0.270E+01 0.622E+02
DAV: 21 -0.254482672300E+04 0.37439E+02 -0.92913E+01 9136 0.589E+00 0.640E+02
DAV: 22 -0.249905708898E+04 0.45770E+02 -0.26404E+01 8816 0.598E+00 0.649E+02
DAV: 23 -0.254496883103E+04 -0.45912E+02 -0.82648E+00 8808 0.338E+00 0.666E+02
DAV: 24 -0.241092012535E+04 0.13405E+03 -0.24547E+01 8544 0.534E+00 0.644E+02
DAV: 25 -0.243784887375E+04 -0.26929E+02 -0.69283E+00 8656 0.294E+00 0.648E+02
DAV: 26 -0.224725451616E+04 0.19059E+03 -0.52412E+01 8488 0.831E+00 0.617E+02
DAV: 27 -0.189531392174E+04 0.35194E+03 -0.89838E+01 8832 0.135E+01 0.595E+02
DAV: 28 -0.130870505778E+04 0.58661E+03 -0.29916E+02 8836 0.207E+01 0.574E+02
DAV: 29 -0.124457924043E+04 0.64126E+02 -0.18343E+02 8944 0.190E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.00505 new 1526.02986
0.596E+02
DAV: 30 -0.118327138872E+04 0.61308E+02 -0.45854E+01 9624 0.543E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.02986 new 1525.99429
0.594E+02
DAV: 31 -0.123761020448E+04 -0.54339E+02 -0.68630E+01 9072 0.878E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1525.99429 new 1526.04222
0.597E+02
DAV: 32 -0.116374246687E+04 0.73868E+02 -0.35635E+01 9160 0.695E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.04222 new 1526.01693
0.585E+02
DAV: 33 -0.980917161743E+03 0.18283E+03 -0.84001E+01 9032 0.122E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.01693 new 1525.99927
0.568E+02
DAV: 34 -0.858608327518E+03 0.12231E+03 -0.88908E+01 9280 0.115E+01 0.510E+02
DAV: 35 -0.856693405240E+03 0.19149E+01 -0.10423E+01 10504 0.278E+00 0.501E+02
DAV: 36 -0.836101994639E+03 0.20591E+02 -0.87023E+00 9352 0.347E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.01338 new 1525.99040
0.487E+02
DAV: 37 -0.834192995790E+03 0.19090E+01 -0.16101E+00 11432 0.139E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1525.99040 new 1526.01388
0.486E+02
DAV: 38 -0.842027987371E+03 -0.78350E+01 -0.19942E+00 10152 0.115E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.01388 new 1525.99785
0.483E+02
DAV: 39 -0.830660550071E+03 0.11367E+02 -0.98828E-01 9176 0.123E+00 0.477E+02
DAV: 40 -0.812049771255E+03 0.18611E+02 -0.26909E+00 9200 0.199E+00 0.464E+02
DAV: 41 -0.753511308448E+03 0.58538E+02 -0.39563E+01 9536 0.715E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1525.99868 new 1526.02661
0.400E+02
DAV: 42 -0.727268465320E+03 0.26243E+02 -0.24575E+01 9632 0.543E+00 0.369E+02
DAV: 43 -0.725372925731E+03 0.18955E+01 -0.71519E+00 9624 0.181E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.01914 new 1525.99443
0.367E+02
DAV: 44 -0.722979847496E+03 0.23931E+01 -0.12919E+00 10304 0.174E+00 0.367E+02
DAV: 45 -0.711857767623E+03 0.11122E+02 -0.40628E+00 9432 0.232E+00 0.353E+02
DAV: 46 -0.710456261487E+03 0.14015E+01 -0.17638E+00 11352 0.706E-01 0.351E+02
DAV: 47 -0.710195655964E+03 0.26061E+00 -0.37341E-01 12664 0.425E-01 0.350E+02
DAV: 48 -0.710230103365E+03 -0.34447E-01 -0.20800E-01 12128 0.303E-01 0.350E+02
DAV: 49 -0.710003516258E+03 0.22659E+00 -0.10959E+00 9216 0.124E+00 0.349E+02
DAV: 50 -0.707783366635E+03 0.22201E+01 -0.68007E-01 9480 0.907E-01 0.344E+02
DAV: 51 -0.920634709965E+03 -0.21285E+03 -0.26358E+02 10248 0.353E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.00428 new 1535.72510
0.181E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.798252874105072E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.738790596660203E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.689113910275157E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.619134167584604E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
1.811934364696456E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.798252874105072E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.738790596660203E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.689113910275157E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.619134167584604E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
1.811934364696456E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.798252874105072E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.738790596660203E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.689113910275157E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.619134167584604E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
1.811934364696456E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.798252874105072E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.738790596660203E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.689113910275157E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.619134167584604E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
1.811934364696456E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.009040656915188E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.009040656915188E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.009040656915188E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.009040656915188E-005
DAV: 52 -0.171460629497E+05 -0.16225E+05 -0.15827E+05 10724 0.108E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1535.72510 new 1543.31308
0.181E+02
DAV: 53 -0.323159915406E+07 -0.32145E+07 -0.31993E+07 11860 0.180E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1543.31308 new 1537.00575
0.209E+02
DAV: 54 -0.708080981007E+08 -0.67576E+08 -0.62903E+08 10800 0.113E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1537.00575 new 1544.29540
0.246E+02
DAV: 55 -0.669442848786E+06 0.70139E+08 -0.23630E+06 9136 0.239E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1544.29540 new 1487.32844
0.267E+02
DAV: 56 -0.682132030783E+06 -0.12689E+05 -0.40681E+05 8616 0.332E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1487.32844 new 1449.94938
0.323E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
2.349909502604650E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
2.349909502604650E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
2.349909502604650E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
2.349909502604650E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.192140941091246E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.192140941091246E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.192140941091246E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.192140941091246E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.711868278067523E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.711868278067523E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.711868278067523E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.711868278067523E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
5.116927816243378E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
5.116927816243378E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
5.116927816243378E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
5.116927816243378E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
2.595670752440481E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
2.595670752440481E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
2.595670752440481E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
2.595670752440481E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.966745515784086E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.966745515784086E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.966745515784086E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.966745515784086E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
3.545591196581412E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
3.545591196581412E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
3.545591196581412E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
3.545591196581412E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.137396468621532E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.137396468621532E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.137396468621532E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.137396468621532E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
6.400094807323865E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
6.400094807323865E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
6.400094807323865E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
6.400094807323865E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
3.398982411442244E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
3.398982411442244E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
3.398982411442244E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
3.398982411442244E-003
DAV: 57 -0.136674088822E+09 -0.13599E+09 -0.89811E+07 9928 0.572E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1449.94938 new 1425.13756
0.621E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
4.637210871305676E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
4.637210871305676E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
4.637210871305676E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
4.637210871305676E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.261910736411636E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.261910736411636E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.261910736411636E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.261910736411636E-005
DAV: 58 -0.876751167934E+07 0.12791E+09 -0.12063E+05 10500 0.927E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1425.13756 new 1366.83938
0.743E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.511371309117356E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.511371309117356E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.511371309117356E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.511371309117356E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.113516639833688E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.113516639833688E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.113516639833688E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.113516639833688E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
2.793849298566440E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
2.793849298566440E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
2.793849298566440E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
2.793849298566440E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
5.853754200144005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
5.853754200144005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
5.853754200144005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
5.853754200144005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.330528986667578E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.330528986667578E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.330528986667578E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.330528986667578E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
1.770964560650735E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
1.770964560650735E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
1.770964560650735E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
1.770964560650735E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.046346392654797E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.046346392654797E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.046346392654797E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.046346392654797E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
1.224924403621232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
1.224924403621232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
1.224924403621232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
1.224924403621232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.522396908783888E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.522396908783888E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.522396908783888E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.522396908783888E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.483701014251084E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.483701014251084E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.483701014251084E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.483701014251084E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
1.455442721228128E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
1.455442721228128E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
1.455442721228128E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
1.455442721228128E-004
DAV: 59 -0.121113824436E+09 -0.11235E+09 -0.11994E+09 10244 0.110E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1366.83938 new 1346.24857
0.830E+02
DAV: 60 -0.153791208792E+08 0.10573E+09 -0.10070E+08 10464 0.143E+03
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1346.24857 new 1203.58846
1 F= -.15379121E+08 E0= -.15379121E+08 d E =-.572526E-01