Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
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
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 0.221833633612E+05 0.22183E+05 -0.74523E+05 10256 0.102E+03
DAV: 2 0.787388739788E+04 -0.14309E+05 -0.13781E+05 7916 0.426E+02
DAV: 3 0.707472657633E+04 -0.79916E+03 -0.75655E+03 10024 0.889E+01
DAV: 4 0.703597097233E+04 -0.38756E+02 -0.36039E+02 9400 0.148E+01
DAV: 5 0.703391541747E+04 -0.20556E+01 -0.20197E+01 9968 0.294E+00 0.249E+03
DAV: 6 0.330913774317E+04 -0.37248E+04 -0.24858E+04 11312 0.171E+02 0.686E+02
DAV: 7 -0.723619696403E+05 -0.75671E+05 -0.11290E+06 11280 0.618E+02 0.389E+03
DAV: 8 -0.558804483545E+05 0.16482E+05 -0.51960E+04 9696 0.344E+02 0.456E+03
DAV: 9 -0.518274989261E+05 0.40529E+04 -0.10615E+04 11504 0.145E+02 0.526E+03
DAV: 10 -0.579542299079E+05 -0.61267E+04 -0.31732E+03 11624 0.715E+01 0.562E+03
DAV: 11 -0.443122642337E+05 0.13642E+05 -0.62782E+02 11744 0.430E+01 0.545E+03
DAV: 12 -0.172112176073E+04 0.42591E+05 -0.51900E+04 11816 0.120E+02 0.234E+03
DAV: 13 0.601122233589E+04 0.77323E+04 -0.16201E+05 11808 0.275E+02 0.616E+02
DAV: 14 0.376597400548E+04 -0.22452E+04 -0.23708E+04 8744 0.154E+02 0.838E+02
DAV: 15 0.313351221180E+04 -0.63246E+03 -0.24710E+03 9424 0.786E+01 0.114E+03
DAV: 16 0.442458554364E+04 0.12911E+04 -0.57881E+02 9048 0.266E+01 0.980E+02
DAV: 17 0.469026692731E+04 0.26568E+03 -0.11758E+02 8864 0.119E+01 0.897E+02
DAV: 18 0.620447859807E+04 0.15142E+04 -0.22497E+02 8960 0.252E+01 0.869E+02
DAV: 19 0.644522074199E+04 0.24074E+03 -0.28446E+02 9136 0.211E+01 0.791E+02
DAV: 20 0.677244669966E+04 0.32723E+03 -0.22670E+03 10616 0.437E+01 0.832E+02
DAV: 21 0.612098611163E+04 -0.65146E+03 -0.26422E+03 10160 0.573E+01 0.780E+02
DAV: 22 0.691942084137E+04 0.79843E+03 -0.11713E+03 10256 0.380E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1525.99798 new 1525.97524
0.766E+02
DAV: 23 0.681025066810E+04 -0.10917E+03 -0.38729E+02 9824 0.231E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1525.97524 new 1526.01228
0.819E+02
DAV: 24 0.685216860910E+04 0.41918E+02 -0.99692E+01 9800 0.828E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1526.01228 new 1527.24638
0.798E+02
DAV: 25 0.679458166112E+04 -0.57587E+02 -0.17167E+02 10568 0.444E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1527.24638 new 1525.27199
0.807E+02
DAV: 26 0.662537810625E+04 -0.16920E+03 -0.42729E+02 9112 0.540E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1525.27199 new 1535.47083
0.806E+02
DAV: 27 -0.263067588732E+09 -0.26307E+09 -0.26305E+09 10520 0.100E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1535.47083 new 1561.76012
0.781E+02
DAV: 28 -0.688316247258E+07 0.25618E+09 -0.33578E+07 9120 0.156E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1561.76012 new 1523.61607
0.930E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
9.539227408899346E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
9.539227408899346E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
9.539227408899346E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
9.539227408899346E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-1.019247348762061E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-1.019247348762061E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-1.019247348762061E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-1.019247348762061E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
7.397304975136376E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
7.397304975136376E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
7.397304975136376E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
7.397304975136376E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.127321600178640E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.127321600178640E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.127321600178640E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.127321600178640E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.035739740380985E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.035739740380985E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.035739740380985E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.035739740380985E-005
DAV: 29 -0.215314759168E+09 -0.20843E+09 -0.14885E+09 9072 0.736E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1523.61607 new 1497.73199
0.121E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.770377256522232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.770377256522232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.770377256522232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.770377256522232E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
4.345881785439682E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
4.345881785439682E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
4.345881785439682E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
4.345881785439682E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
2.732394593603446E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
2.732394593603446E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
2.732394593603446E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
2.732394593603446E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
9.708068266610697E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.108116573932282E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
9.708068266610697E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.108116573932282E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
9.708068266610697E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.108116573932282E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
9.708068266610697E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.108116573932282E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
1.640508489010677E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
1.640508489010677E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
1.640508489010677E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
1.640508489010677E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.345054084719578E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.039639670514172E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.345054084719578E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.039639670514172E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.345054084719578E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.039639670514172E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.345054084719578E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.039639670514172E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.670794506571941E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
3.947700184738090E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.670794506571941E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
3.947700184738090E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.670794506571941E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
3.947700184738090E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.670794506571941E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
3.947700184738090E-005
DAV: 30 -0.421693580612E+07 0.21110E+09 -0.14748E+07 8800 0.102E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1497.73199 new 1436.37108
0.144E+03
DAV: 31 -0.716685368718E+09 -0.71247E+09 -0.30402E+09 7992 0.180E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1436.37108 new 1363.64918
0.146E+03
DAV: 32 -0.182826266873E+10 -0.11116E+10 -0.17181E+09 8440 0.251E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1363.64918 new 1294.85834
0.193E+03
DAV: 33 -0.162678115917E+11 -0.14440E+11 -0.15815E+11 8288 0.317E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1294.85834 new 1204.81608
0.239E+03
DAV: 34 -0.164017865921E+10 0.14628E+11 -0.14205E+09 8360 0.336E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1204.81608 new 1138.66863
0.226E+03
DAV: 35 -0.270645204659E+10 -0.10663E+10 -0.14121E+10 8600 0.353E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1138.66863 new 1134.21221
0.259E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
17.0646892686225
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
17.0646892686225
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
17.0646892686225
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
17.0646892686225
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
19.0489844814430
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
19.0489844814430
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
19.0489844814430
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
19.0489844814430
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
20.0193275810411
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
20.0193275810411
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
20.0193275810411
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
20.0193275810411
DAV: 36 -0.434320619460E+10 -0.16368E+10 -0.23964E+10 8936 0.354E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1134.21221 new 1149.47317
0.216E+03
DAV: 37 -0.274216721240E+11 -0.23078E+11 -0.22709E+11 9904 0.323E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1149.47317 new 1250.52668
0.210E+03
DAV: 38 -0.444358301039E+11 -0.17014E+11 -0.37504E+11 9920 0.254E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1250.52668 new 1419.79245
0.227E+03
DAV: 39 -0.162958922851E+11 0.28140E+11 -0.13158E+11 10952 0.211E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1419.79245 new 1525.05816
0.237E+03
DAV: 40 -0.775238499846E+10 0.85435E+10 -0.26536E+10 11312 0.208E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1525.05816 new 1514.57796
0.230E+03
DAV: 41 -0.838833633603E+10 -0.63595E+09 -0.12929E+10 10268 0.172E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1514.57796 new 1478.89003
0.238E+03
DAV: 42 -0.964445686810E+10 -0.12561E+10 -0.70155E+10 9912 0.234E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1478.89003 new 1445.91573
0.257E+03
DAV: 43 -0.214991005171E+11 -0.11855E+11 -0.95004E+10 9600 0.313E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1445.91573 new 1426.38000
0.261E+03
DAV: 44 -0.323362716535E+11 -0.10837E+11 -0.26153E+11 9872 0.270E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1426.38000 new 1355.12451
0.250E+03
DAV: 45 -0.386300490509E+10 0.28473E+11 -0.11072E+10 9024 0.267E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1355.12451 new 1252.62566
0.238E+03
DAV: 46 -0.291214565577E+11 -0.25258E+11 -0.16298E+11 9048 0.342E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1252.62566 new 1256.05645
0.221E+03
DAV: 47 -0.814419782286E+10 0.20977E+11 -0.20299E+10 9464 0.221E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1256.05645 new 1223.92027
0.232E+03
DAV: 48 -0.235602748121E+11 -0.15416E+11 -0.15577E+11 10120 0.324E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1223.92027 new 1304.18803
0.214E+03
DAV: 49 -0.144718538452E+11 0.90884E+10 -0.66762E+10 9888 0.273E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1304.18803 new 1322.69109
0.202E+03
DAV: 50 -0.246562033947E+11 -0.10184E+11 -0.10447E+11 11088 0.233E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1322.69109 new 1364.69431
0.205E+03
DAV: 51 -0.413216629524E+10 0.20524E+11 -0.73557E+09 10172 0.206E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1364.69431 new 1356.78139
0.255E+03
DAV: 52 -0.385318270865E+10 0.27898E+09 -0.67586E+08 9264 0.308E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1356.78139 new 1169.89571
0.171E+03
DAV: 53 -0.259042847214E+11 -0.22051E+11 -0.62359E+10 9540 0.311E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1169.89571 new 1178.19271
0.164E+03
DAV: 54 -0.212223380006E+11 0.46819E+10 -0.52349E+09 9872 0.330E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1178.19271 new 1197.58272
0.208E+03
DAV: 55 -0.683124469119E+10 0.14391E+11 -0.46865E+09 9608 0.391E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1197.58272 new 1142.85479
0.190E+03
DAV: 56 -0.103469202526E+11 -0.35157E+10 -0.30109E+10 8848 0.346E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1142.85479 new 1176.67019
0.230E+03
DAV: 57 -0.248632846846E+11 -0.14516E+11 -0.17019E+11 10804 0.448E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1176.67019 new 1318.39335
0.260E+03
DAV: 58 -0.150309751297E+11 0.98323E+10 -0.98027E+10 10280 0.264E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1318.39335 new 1292.96230
0.289E+03
DAV: 59 -0.520561932291E+10 0.98254E+10 -0.32395E+10 10008 0.413E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1292.96230 new 1220.69312
0.252E+03
DAV: 60 -0.165382463860E+11 -0.11333E+11 -0.13825E+11 9784 0.356E+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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 5131 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------