./Stage_1/CHARGES VASP.out output for 1010: TiO2_Ana_sp
Status:
finished
Running VASP on 48 cores on 1 nodes:
Using executable /share/apps/medea/MD/TaskServer/Tools/vasp5.4.4/Linux-x86_64/vasp_std
On nodes
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
cn-mfs-9-5.local
running on 48 total cores
distrk: each k-point on 48 cores, 1 groups
distr: one band on 6 cores, 8 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR Ti O
POSCAR found : 2 types and 48 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So 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 Pade appr. of Perdew
found WAVECAR, reading the header
number of bands has changed, file: 184 present: 232
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 18 present: 63
trying to continue reading WAVECAR, but it might fail
WAVECAR: different cutoff or change in lattice found
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
random initialization beyond band 185
the WAVECAR file was read successfully
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WARNING: dimensions on CHGCAR file are different
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.133380095671E+04 0.13338E+04 -0.17439E+04100264 0.167E+02 0.109E+02
RMM: 2 -0.151537018828E+02 -0.13490E+04 -0.13688E+04104347 0.364E+02 0.356E+01
RMM: 3 -0.160155489850E+03 -0.14500E+03 -0.27665E+03102144 0.115E+02 0.116E+01
RMM: 4 -0.223920719711E+03 -0.63765E+02 -0.10257E+03105806 0.531E+01 0.853E+00
RMM: 5 -0.272252954930E+03 -0.48332E+02 -0.58914E+02110575 0.305E+01 0.967E+00
RMM: 6 -0.296397678693E+03 -0.24145E+02 -0.26417E+02112336 0.183E+01 0.145E+01
RMM: 7 -0.306743669790E+03 -0.10346E+02 -0.10722E+02113936 0.111E+01 0.189E+01
RMM: 8 -0.310865079531E+03 -0.41214E+01 -0.35769E+01113849 0.692E+00 0.235E+01
RMM: 9 -0.313321476231E+03 -0.24564E+01 -0.13728E+01114120 0.426E+00 0.273E+01
RMM: 10 -0.314940658063E+03 -0.16192E+01 -0.66402E+00114419 0.280E+00 0.306E+01
RMM: 11 -0.317312257772E+03 -0.23716E+01 -0.44145E+00110618 0.285E+00 0.357E+01
RMM: 12 -0.316909738528E+03 0.40252E+00 -0.13476E+00106925 0.122E+00 0.348E+01
RMM: 13 -0.319088793616E+03 -0.21791E+01 -0.14103E+00103243 0.200E+00 0.386E+01
RMM: 14 -0.315190105561E+03 0.38987E+01 -0.32681E+00 99609 0.363E+00 0.305E+01
RMM: 15 -0.310984558364E+03 0.42055E+01 -0.14148E+01 92259 0.761E+00 0.146E+01
RMM: 16 -0.310533715759E+03 0.45084E+00 -0.31879E+00103463 0.392E+00 0.831E+00
RMM: 17 -0.310504083565E+03 0.29632E-01 -0.97238E-01104270 0.170E+00 0.568E+00
RMM: 18 -0.310554580552E+03 -0.50497E-01 -0.63953E-01104856 0.770E-01 0.457E+00
RMM: 19 -0.310619847243E+03 -0.65267E-01 -0.67034E-01 97548 0.976E-01 0.229E+00
RMM: 20 -0.310737077110E+03 -0.11723E+00 -0.13396E+00 94277 0.220E+00 0.259E+00
RMM: 21 -0.310713121697E+03 0.23955E-01 -0.12515E-01 91466 0.579E-01 0.237E+00
RMM: 22 -0.310680436384E+03 0.32685E-01 -0.27297E-01 90614 0.977E-01 0.528E-01
RMM: 23 -0.310684123709E+03 -0.36873E-02 -0.28817E-02 88078 0.339E-01 0.723E-01
RMM: 24 -0.310690952902E+03 -0.68292E-02 -0.45302E-02 98435 0.208E-01 0.723E-01
RMM: 25 -0.310690773289E+03 0.17961E-03 -0.12097E-01 92058 0.641E-01 0.495E-01
RMM: 26 -0.310689900402E+03 0.87289E-03 -0.24674E-02 88579 0.254E-01 0.226E-01
RMM: 27 -0.310692292521E+03 -0.23921E-02 -0.30245E-02 91120 0.188E-01 0.924E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 25
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 25
RMM: 28 -0.310693611023E+03 -0.13185E-02 -0.17005E-02 91387 0.919E-02 0.907E-02
RMM: 29 -0.310695306852E+03 -0.16958E-02 -0.16508E-02 97810 0.764E-02 0.122E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 19
RMM: 30 -0.310696703961E+03 -0.13971E-02 -0.14581E-02 87605 0.678E-02 0.250E-02
RMM: 31 -0.310698073169E+03 -0.13692E-02 -0.12925E-02 87466 0.466E-02 0.305E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 19
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 32 -0.310699395920E+03 -0.13228E-02 -0.12375E-02 75680 0.340E-02 0.527E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10
RMM: 33 -0.310700561106E+03 -0.11652E-02 -0.11447E-02 83055 0.450E-02 0.760E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 26
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10
RMM: 34 -0.310701602324E+03 -0.10412E-02 -0.10284E-02 71922 0.317E-02 0.694E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 35 -0.310702579835E+03 -0.97751E-03 -0.96738E-03 72480 0.286E-02 0.718E-02
RMM: 36 -0.310703569878E+03 -0.99004E-03 -0.93772E-03 56688 0.248E-02 0.102E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 15
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 37 -0.310704440367E+03 -0.87049E-03 -0.86984E-03 69119 0.291E-02 0.107E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 25
RMM: 38 -0.310705313508E+03 -0.87314E-03 -0.84728E-03 54796 0.228E-02 0.126E-01
RMM: 39 -0.310706163861E+03 -0.85035E-03 -0.81824E-03 51045 0.209E-02 0.145E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 18
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM: 40 -0.310706915944E+03 -0.75208E-03 -0.78712E-03 81731 0.322E-02 0.138E-01
RMM: 41 -0.310707699409E+03 -0.78347E-03 -0.76904E-03 55174 0.228E-02 0.152E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
RMM: 42 -0.310708482369E+03 -0.78296E-03 -0.76137E-03 60266 0.229E-02 0.170E-01
RMM: 43 -0.310709269245E+03 -0.78688E-03 -0.74953E-03 53807 0.210E-02 0.190E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 22
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 6
RMM: 44 -0.310710017699E+03 -0.74845E-03 -0.74278E-03 62711 0.234E-02 0.202E-01
RMM: 45 -0.310710794389E+03 -0.77669E-03 -0.74255E-03 54371 0.212E-02 0.222E-01
RMM: 46 -0.310711577889E+03 -0.78350E-03 -0.74541E-03 52231 0.199E-02 0.243E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
RMM: 47 -0.310712334296E+03 -0.75641E-03 -0.73558E-03 58505 0.223E-02 0.260E-01
RMM: 48 -0.310713113859E+03 -0.77956E-03 -0.74096E-03 55546 0.210E-02 0.281E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 25
RMM: 49 -0.310713908700E+03 -0.79484E-03 -0.75077E-03 50987 0.201E-02 0.303E-01
RMM: 50 -0.310714709251E+03 -0.80055E-03 -0.75397E-03 51155 0.203E-02 0.326E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM: 51 -0.310715520090E+03 -0.81084E-03 -0.76174E-03 49492 0.202E-02 0.349E-01
RMM: 52 -0.310716338864E+03 -0.81877E-03 -0.77239E-03 49366 0.203E-02 0.373E-01
RMM: 53 -0.310717163829E+03 -0.82497E-03 -0.77901E-03 48620 0.202E-02 0.396E-01
RMM: 54 -0.310718000535E+03 -0.83671E-03 -0.78716E-03 47506 0.200E-02 0.420E-01
RMM: 55 -0.310718840499E+03 -0.83996E-03 -0.79268E-03 48103 0.202E-02 0.445E-01
RMM: 56 -0.310719692811E+03 -0.85231E-03 -0.80242E-03 47320 0.200E-02 0.469E-01
RMM: 57 -0.310720534736E+03 -0.84193E-03 -0.80583E-03 54218 0.203E-02 0.494E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM: 58 -0.310721404262E+03 -0.86953E-03 -0.81623E-03 49394 0.203E-02 0.519E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23
RMM: 59 -0.310722270006E+03 -0.86574E-03 -0.81693E-03 48862 0.204E-02 0.545E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23
RMM: 60 -0.310723166479E+03 -0.89647E-03 -0.83210E-03 49232 0.201E-02
1 F= -.32133199E+03 E0= -.32132561E+03 d E =-.127576E-01 mag= 0.2428
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augmentation electrons 77.9015269177685
soft electrons 306.297466628881
augmentation electrons 77.9015269177685
soft electrons 306.297466628881
augmentation electrons 77.9015269177685
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augmentation electrons 77.9015269177685
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augmentation electrons 77.9015269177685
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augmentation electrons 77.9015269177685
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augmentation electrons 77.9015269177685
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augmentation electrons 77.9015269177685
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augmentation electrons 77.9015269177685
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augmentation electrons 77.9015269177685
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