mirror of https://github.com/QMCPACK/qmcpack.git
212 lines
15 KiB
Plaintext
212 lines
15 KiB
Plaintext
Prologue Initiated
|
|
Creating global temporary directory /globalscratch/36892.b21l01.oic.ornl.gov
|
|
Creating local temporary directory /scratch/36892.b21l01.oic.ornl.gov
|
|
Running on node(s): b23n028
|
|
Prologue Complete
|
|
|
|
/home/j1k/projects/cnms/01_Cooper_high_throughput/06_neb_dev/02_relax_to_neb/runs/relax_hollow
|
|
running on 32 total cores
|
|
distrk: each k-point on 32 cores, 1 groups
|
|
distr: one band on 1 cores, 32 groups
|
|
using from now: INCAR
|
|
vasp.5.3.3 18Dez12 (build Dec 19 2012 13:15:22) complex
|
|
POSCAR found type information on POSCAR Pt
|
|
POSCAR found : 1 types and 13 ions
|
|
|
|
-----------------------------------------------------------------------------
|
|
| |
|
|
| 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 that you set |
|
|
| NPAR = 4 - approx SQRT( number of cores) |
|
|
| (number of cores/NPAR must be integer) |
|
|
| This setting will greatly improve the performance of VASP for DFT. |
|
|
| The default NPAR=number of cores might be grossly inefficient |
|
|
| on modern multi-core architectures or massively parallel machines. |
|
|
| Do your own testing. |
|
|
| Unfortunately you need to use the default for hybrid, GW and RPA |
|
|
| calculations. |
|
|
| |
|
|
-----------------------------------------------------------------------------
|
|
|
|
LDA part: xc-table for Pade appr. of Perdew
|
|
POSCAR, INCAR and KPOINTS ok, starting setup
|
|
WARNING: small aliasing (wrap around) errors must be expected
|
|
FFT: planning ...
|
|
WAVECAR not read
|
|
entering main loop
|
|
N E dE d eps ncg rms rms(c)
|
|
DAV: 1 0.665011974615E+03 0.66501E+03 -0.36214E+04 576 0.622E+02
|
|
DAV: 2 -0.450478175513E+02 -0.71006E+03 -0.63314E+03 672 0.270E+02
|
|
DAV: 3 -0.755979514099E+02 -0.30550E+02 -0.29565E+02 768 0.552E+01
|
|
DAV: 4 -0.760236542117E+02 -0.42570E+00 -0.42556E+00 672 0.688E+00
|
|
DAV: 5 -0.760344123165E+02 -0.10758E-01 -0.10757E-01 864 0.948E-01 0.134E+01
|
|
DAV: 6 -0.734137765864E+02 0.26206E+01 -0.15347E+01 704 0.207E+01 0.104E+01
|
|
DAV: 7 -0.753367889759E+02 -0.19230E+01 -0.20145E+01 800 0.293E+01 0.126E+01
|
|
DAV: 8 -0.728974920476E+02 0.24393E+01 -0.10013E+01 864 0.189E+01 0.854E+00
|
|
DAV: 9 -0.714007699908E+02 0.14967E+01 -0.24275E+00 832 0.112E+01 0.260E+00
|
|
DAV: 10 -0.713354493582E+02 0.65321E-01 -0.26930E-01 704 0.237E+00 0.142E+00
|
|
DAV: 11 -0.713274691716E+02 0.79802E-02 -0.11245E-01 896 0.180E+00 0.101E+00
|
|
DAV: 12 -0.713210758729E+02 0.63933E-02 -0.67965E-02 736 0.127E+00 0.552E-01
|
|
DAV: 13 -0.713185276012E+02 0.25483E-02 -0.26293E-02 864 0.874E-01 0.307E-01
|
|
DAV: 14 -0.713177956235E+02 0.73198E-03 -0.64036E-03 800 0.373E-01 0.103E-01
|
|
DAV: 15 -0.713177487485E+02 0.46875E-04 -0.81584E-04 832 0.176E-01 0.533E-02
|
|
DAV: 16 -0.713177334238E+02 0.15325E-04 -0.23721E-04 608 0.709E-02 0.268E-02
|
|
DAV: 17 -0.713178580292E+02 -0.12461E-03 -0.91300E-05 672 0.438E-02 0.189E-02
|
|
DAV: 18 -0.713181186840E+02 -0.26065E-03 -0.54501E-05 640 0.190E-02 0.124E-02
|
|
DAV: 19 -0.713182760933E+02 -0.15741E-03 -0.11447E-05 704 0.146E-02 0.468E-03
|
|
DAV: 20 -0.713184071630E+02 -0.13107E-03 -0.58661E-06 640 0.820E-03 0.409E-03
|
|
DAV: 21 -0.713184703206E+02 -0.63158E-04 -0.17863E-06 640 0.484E-03 0.164E-03
|
|
DAV: 22 -0.713184853424E+02 -0.15022E-04 -0.48009E-07 448 0.246E-03 0.664E-04
|
|
DAV: 23 -0.713184889218E+02 -0.35794E-05 -0.21068E-07 544 0.142E-03 0.409E-04
|
|
DAV: 24 -0.713184899385E+02 -0.10167E-05 -0.69977E-08 512 0.827E-04 0.180E-04
|
|
DAV: 25 -0.713184902339E+02 -0.29544E-06 -0.29187E-08 448 0.431E-04
|
|
1 F= -.71318490E+02 E0= -.71299119E+02 d E =-.713185E+02
|
|
BRION: g(F)= 0.238E+00 g(S)= 0.000E+00
|
|
bond charge predicted
|
|
N E dE d eps ncg rms rms(c)
|
|
DAV: 1 -0.713280684777E+02 -0.95785E-02 -0.69316E+01 576 0.207E+01 0.104E+00
|
|
DAV: 2 -0.715227268985E+02 -0.19466E+00 -0.15006E+00 832 0.459E+00 0.247E+00
|
|
DAV: 3 -0.714309202939E+02 0.91807E-01 -0.47644E-01 736 0.369E+00 0.110E+00
|
|
DAV: 4 -0.714189489628E+02 0.11971E-01 -0.61475E-02 672 0.137E+00 0.488E-01
|
|
DAV: 5 -0.714161910564E+02 0.27579E-02 -0.75421E-03 672 0.483E-01 0.369E-01
|
|
DAV: 6 -0.714167933880E+02 -0.60233E-03 -0.96402E-03 640 0.437E-01 0.260E-01
|
|
DAV: 7 -0.714165352787E+02 0.25811E-03 -0.60164E-03 832 0.441E-01 0.942E-02
|
|
DAV: 8 -0.714167244329E+02 -0.18915E-03 -0.19581E-03 672 0.202E-01 0.105E-01
|
|
DAV: 9 -0.714165524663E+02 0.17197E-03 -0.67713E-04 768 0.126E-01 0.252E-02
|
|
DAV: 10 -0.714165615715E+02 -0.91052E-05 -0.79320E-05 576 0.290E-02 0.106E-02
|
|
DAV: 11 -0.714165618104E+02 -0.23888E-06 -0.87386E-06 832 0.153E-02
|
|
2 F= -.71416562E+02 E0= -.71399519E+02 d E =-.980716E-01
|
|
BRION: g(F)= 0.278E-01 g(S)= 0.000E+00 retain N= 1 mean eig= 0.88
|
|
eig: 0.885
|
|
bond charge predicted
|
|
N E dE d eps ncg rms rms(c)
|
|
DAV: 1 -0.714271123813E+02 -0.10551E-01 -0.53130E+00 576 0.549E+00 0.360E-01
|
|
DAV: 2 -0.714458276021E+02 -0.18715E-01 -0.12696E-01 832 0.166E+00 0.877E-01
|
|
DAV: 3 -0.714331027780E+02 0.12725E-01 -0.48122E-02 768 0.123E+00 0.390E-01
|
|
DAV: 4 -0.714313151961E+02 0.17876E-02 -0.90457E-03 736 0.536E-01 0.133E-01
|
|
DAV: 5 -0.714312625363E+02 0.52660E-04 -0.67211E-04 800 0.128E-01 0.933E-02
|
|
DAV: 6 -0.714314465449E+02 -0.18401E-03 -0.59455E-04 672 0.124E-01 0.714E-02
|
|
DAV: 7 -0.714315232424E+02 -0.76697E-04 -0.54071E-04 864 0.119E-01 0.373E-02
|
|
DAV: 8 -0.714315120883E+02 0.11154E-04 -0.15069E-04 768 0.561E-02 0.182E-02
|
|
DAV: 9 -0.714315116354E+02 0.45288E-06 -0.21855E-05 768 0.195E-02 0.797E-03
|
|
DAV: 10 -0.714315106807E+02 0.95469E-06 -0.59039E-06 736 0.108E-02
|
|
3 F= -.71431511E+02 E0= -.71414184E+02 d E =-.149489E-01
|
|
BRION: g(F)= 0.798E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.60
|
|
eig: 0.604
|
|
bond charge predicted
|
|
N E dE d eps ncg rms rms(c)
|
|
DAV: 1 -0.714363416931E+02 -0.48301E-02 -0.24988E+00 576 0.386E+00 0.154E-01
|
|
DAV: 2 -0.714411583562E+02 -0.48167E-02 -0.40283E-02 800 0.798E-01 0.347E-01
|
|
DAV: 3 -0.714391451693E+02 0.20132E-02 -0.71343E-03 704 0.455E-01 0.141E-01
|
|
DAV: 4 -0.714390023516E+02 0.14282E-03 -0.86173E-04 768 0.166E-01 0.866E-02
|
|
DAV: 5 -0.714390177468E+02 -0.15395E-04 -0.16852E-04 736 0.799E-02 0.702E-02
|
|
DAV: 6 -0.714390990250E+02 -0.81278E-04 -0.51723E-04 640 0.853E-02 0.311E-02
|
|
DAV: 7 -0.714390956155E+02 0.34095E-05 -0.80823E-05 928 0.620E-02 0.116E-02
|
|
DAV: 8 -0.714391001628E+02 -0.45473E-05 -0.22667E-05 736 0.220E-02 0.137E-02
|
|
DAV: 9 -0.714390976070E+02 0.25558E-05 -0.11043E-05 608 0.157E-02 0.524E-03
|
|
DAV: 10 -0.714390980322E+02 -0.42515E-06 -0.18115E-06 480 0.420E-03
|
|
4 F= -.71439098E+02 E0= -.71422214E+02 d E =-.758735E-02
|
|
BRION: g(F)= 0.572E-02 g(S)= 0.000E+00 retain N= 2 mean eig= 2.99
|
|
eig: 0.572 5.402
|
|
bond charge predicted
|
|
N E dE d eps ncg rms rms(c)
|
|
DAV: 1 -0.714348199276E+02 0.42777E-02 -0.15862E+01 576 0.977E+00 0.394E-01
|
|
DAV: 2 -0.714685880170E+02 -0.33768E-01 -0.27706E-01 896 0.220E+00 0.938E-01
|
|
DAV: 3 -0.714544035249E+02 0.14184E-01 -0.47806E-02 800 0.120E+00 0.341E-01
|
|
DAV: 4 -0.714532079992E+02 0.11955E-02 -0.47540E-03 736 0.382E-01 0.224E-01
|
|
DAV: 5 -0.714532235903E+02 -0.15591E-04 -0.10671E-03 704 0.210E-01 0.189E-01
|
|
DAV: 6 -0.714533577796E+02 -0.13419E-03 -0.39227E-03 736 0.219E-01 0.561E-02
|
|
DAV: 7 -0.714533700836E+02 -0.12304E-04 -0.31490E-04 960 0.126E-01 0.291E-02
|
|
DAV: 8 -0.714533828769E+02 -0.12793E-04 -0.77925E-05 800 0.451E-02 0.256E-02
|
|
DAV: 9 -0.714533745610E+02 0.83159E-05 -0.44741E-05 864 0.313E-02 0.140E-02
|
|
DAV: 10 -0.714533722811E+02 0.22799E-05 -0.10659E-05 640 0.118E-02 0.625E-03
|
|
DAV: 11 -0.714533734059E+02 -0.11249E-05 -0.20959E-06 544 0.742E-03 0.407E-03
|
|
DAV: 12 -0.714533755296E+02 -0.21236E-05 -0.31311E-06 640 0.642E-03 0.111E-03
|
|
DAV: 13 -0.714533771756E+02 -0.16461E-05 -0.16382E-07 480 0.151E-03 0.692E-04
|
|
DAV: 14 -0.714533804398E+02 -0.32641E-05 -0.23431E-07 480 0.118E-03 0.653E-04
|
|
DAV: 15 -0.714533815590E+02 -0.11192E-05 -0.59948E-08 480 0.767E-04 0.309E-04
|
|
DAV: 16 -0.714533821946E+02 -0.63564E-06 -0.48708E-08 416 0.568E-04
|
|
5 F= -.71453382E+02 E0= -.71437599E+02 d E =-.142842E-01
|
|
BRION: g(F)= 0.252E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 4.25
|
|
eig: 4.253
|
|
bond charge predicted
|
|
N E dE d eps ncg rms rms(c)
|
|
DAV: 1 -0.714441283064E+02 0.92533E-02 -0.15025E+01 576 0.953E+00 0.345E-01
|
|
DAV: 2 -0.714711105316E+02 -0.26982E-01 -0.23676E-01 896 0.194E+00 0.750E-01
|
|
DAV: 3 -0.714621697453E+02 0.89408E-02 -0.30148E-02 832 0.963E-01 0.302E-01
|
|
DAV: 4 -0.714612607100E+02 0.90904E-03 -0.29034E-03 640 0.275E-01 0.217E-01
|
|
DAV: 5 -0.714613434704E+02 -0.82760E-04 -0.12078E-03 768 0.221E-01 0.191E-01
|
|
DAV: 6 -0.714612894305E+02 0.54040E-04 -0.39205E-03 800 0.226E-01 0.293E-02
|
|
DAV: 7 -0.714613570078E+02 -0.67577E-04 -0.19530E-04 768 0.675E-02 0.357E-02
|
|
DAV: 8 -0.714613426745E+02 0.14333E-04 -0.95877E-05 800 0.491E-02 0.187E-02
|
|
DAV: 9 -0.714613380053E+02 0.46692E-05 -0.19227E-05 736 0.192E-02 0.108E-02
|
|
DAV: 10 -0.714613360874E+02 0.19178E-05 -0.29161E-06 576 0.113E-02 0.730E-03
|
|
DAV: 11 -0.714613354995E+02 0.58788E-06 -0.73966E-06 608 0.802E-03
|
|
6 F= -.71461335E+02 E0= -.71446666E+02 d E =-.795330E-02
|
|
BRION: g(F)= 0.806E-03 g(S)= 0.000E+00 retain N= 1 mean eig= 6.08
|
|
eig: 6.082
|
|
bond charge predicted
|
|
N E dE d eps ncg rms rms(c)
|
|
DAV: 1 -0.714562406213E+02 0.50955E-02 -0.67209E+00 576 0.638E+00 0.208E-01
|
|
DAV: 2 -0.714663200583E+02 -0.10079E-01 -0.93954E-02 768 0.114E+00 0.389E-01
|
|
DAV: 3 -0.714639319970E+02 0.23881E-02 -0.87240E-03 736 0.497E-01 0.194E-01
|
|
DAV: 4 -0.714636100759E+02 0.32192E-03 -0.99792E-04 640 0.163E-01 0.147E-01
|
|
DAV: 5 -0.714636673566E+02 -0.57281E-04 -0.57771E-04 800 0.150E-01 0.130E-01
|
|
DAV: 6 -0.714636286977E+02 0.38659E-04 -0.17360E-03 736 0.162E-01 0.270E-02
|
|
DAV: 7 -0.714636690674E+02 -0.40370E-04 -0.18934E-04 832 0.652E-02 0.333E-02
|
|
DAV: 8 -0.714636569544E+02 0.12113E-04 -0.72063E-05 800 0.394E-02 0.140E-02
|
|
DAV: 9 -0.714636543182E+02 0.26362E-05 -0.94859E-06 672 0.145E-02 0.885E-03
|
|
DAV: 10 -0.714636528683E+02 0.14499E-05 -0.18440E-06 544 0.890E-03 0.533E-03
|
|
DAV: 11 -0.714636528748E+02 -0.65302E-08 -0.50850E-06 640 0.623E-03
|
|
7 F= -.71463653E+02 E0= -.71449717E+02 d E =-.231738E-02
|
|
BRION: g(F)= 0.219E-03 g(S)= 0.000E+00 retain N= 1 mean eig= 6.99
|
|
eig: 6.989
|
|
bond charge predicted
|
|
N E dE d eps ncg rms rms(c)
|
|
DAV: 1 -0.714624393350E+02 0.12135E-02 -0.14086E+00 576 0.292E+00 0.865E-02
|
|
DAV: 2 -0.714642179570E+02 -0.17786E-02 -0.17744E-02 736 0.451E-01 0.122E-01
|
|
DAV: 3 -0.714639993944E+02 0.21856E-03 -0.91473E-04 832 0.154E-01 0.870E-02
|
|
DAV: 4 -0.714639401433E+02 0.59251E-04 -0.17705E-04 704 0.711E-02 0.684E-02
|
|
DAV: 5 -0.714639568287E+02 -0.16685E-04 -0.18060E-04 768 0.744E-02 0.615E-02
|
|
DAV: 6 -0.714639387498E+02 0.18079E-04 -0.34320E-04 736 0.799E-02 0.139E-02
|
|
DAV: 7 -0.714639497091E+02 -0.10959E-04 -0.47402E-05 864 0.322E-02 0.153E-02
|
|
DAV: 8 -0.714639468786E+02 0.28305E-05 -0.14748E-05 768 0.192E-02 0.737E-03
|
|
DAV: 9 -0.714639462310E+02 0.64752E-06 -0.15658E-06 384 0.781E-03
|
|
8 F= -.71463946E+02 E0= -.71450340E+02 d E =-.293356E-03
|
|
BRION: g(F)= 0.585E-04 g(S)= 0.000E+00 retain N= 1 mean eig= 6.09
|
|
eig: 6.088
|
|
bond charge predicted
|
|
N E dE d eps ncg rms rms(c)
|
|
DAV: 1 -0.714637032775E+02 0.24360E-03 -0.20862E-01 576 0.112E+00 0.339E-02
|
|
DAV: 2 -0.714639506814E+02 -0.24740E-03 -0.25176E-03 608 0.165E-01 0.390E-02
|
|
DAV: 3 -0.714639323967E+02 0.18285E-04 -0.14155E-04 704 0.535E-02 0.330E-02
|
|
DAV: 4 -0.714639261653E+02 0.62314E-05 -0.36010E-05 640 0.343E-02 0.260E-02
|
|
DAV: 5 -0.714639260433E+02 0.12196E-06 -0.18134E-05 768 0.244E-02 0.232E-02
|
|
DAV: 6 -0.714639257763E+02 0.26708E-06 -0.49687E-05 736 0.263E-02 0.673E-03
|
|
DAV: 7 -0.714639286595E+02 -0.28833E-05 -0.10894E-05 832 0.154E-02 0.677E-03
|
|
DAV: 8 -0.714639283512E+02 0.30836E-06 -0.25089E-06 384 0.902E-03
|
|
9 F= -.71463928E+02 E0= -.71450426E+02 d E =0.178799E-04
|
|
BRION: g(F)= 0.188E-04 g(S)= 0.000E+00 retain N= 1 mean eig= 2.33
|
|
eig: 2.330
|
|
bond charge predicted
|
|
N E dE d eps ncg rms rms(c)
|
|
DAV: 1 -0.714639178246E+02 0.10835E-04 -0.87899E-03 576 0.231E-01 0.904E-03
|
|
DAV: 2 -0.714639301023E+02 -0.12278E-04 -0.11799E-04 608 0.381E-02 0.136E-02
|
|
DAV: 3 -0.714639278739E+02 0.22284E-05 -0.16273E-05 768 0.225E-02 0.862E-03
|
|
DAV: 4 -0.714639270439E+02 0.82998E-06 -0.34097E-06 384 0.101E-02
|
|
10 F= -.71463927E+02 E0= -.71450439E+02 d E =0.130726E-05
|
|
BRION: g(F)= 0.113E-04 g(S)= 0.000E+00 retain N= 2 mean eig= 4.80
|
|
eig: 2.630 6.975
|
|
reached required accuracy - stopping structural energy minimisation
|
|
writing wavefunctions
|
|
Epilogue Initiated
|
|
Removing global temporary directory /globalscratch/36892.b21l01.oic.ornl.gov
|
|
Removing local temporary directory /scratch/36892.b21l01.oic.ornl.gov
|
|
Epilogue Complete
|