./Stage_1/BSTR1 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: 38
trying to continue reading WAVECAR, but it might fail
WAVECAR: different cutoff or change in lattice found
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
random initialization beyond band 185
the WAVECAR file was read successfully
charge-density read from file: TiO2_Ana_sp
magnetization density read from file 1
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.180160065207E+04 0.18016E+04 -0.23969E+04 54408 0.165E+02
RMM: 2 0.540171521631E+03 -0.12614E+04 -0.12588E+04 63578 0.358E+02
RMM: 3 0.275634187850E+03 -0.26454E+03 -0.29836E+03 62313 0.135E+02
RMM: 4 0.200413485301E+03 -0.75221E+02 -0.13752E+03 63161 0.703E+01
RMM: 5 0.109073539637E+03 -0.91340E+02 -0.10701E+03 65877 0.439E+01
RMM: 6 0.405055634234E+02 -0.68568E+02 -0.71366E+02 67033 0.292E+01
RMM: 7 -0.316383714033E+01 -0.43669E+02 -0.46203E+02 69033 0.203E+01
RMM: 8 -0.313621354655E+02 -0.28198E+02 -0.29854E+02 69222 0.144E+01
RMM: 9 -0.486396690549E+02 -0.17278E+02 -0.18799E+02 69168 0.106E+01
RMM: 10 -0.608596739995E+02 -0.12220E+02 -0.12724E+02 69126 0.765E+00
RMM: 11 -0.688895691721E+02 -0.80299E+01 -0.84286E+01 69201 0.575E+00
RMM: 12 -0.741055570398E+02 -0.52160E+01 -0.55197E+01 69286 0.444E+00
RMM: 13 -0.774130316005E+02 -0.33075E+01 -0.35551E+01 69641 0.347E+00
RMM: 14 -0.797852722038E+02 -0.23722E+01 -0.25580E+01 69776 0.281E+00
RMM: 15 -0.812712922373E+02 -0.14860E+01 -0.16498E+01 69664 0.232E+00
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
RMM: 16 -0.822666713294E+02 -0.99538E+00 -0.11476E+01 69393 0.196E+00
RMM: 17 -0.830044782874E+02 -0.73781E+00 -0.85447E+00 68984 0.171E+00
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9
RMM: 18 -0.835743253735E+02 -0.56985E+00 -0.66660E+00 67939 0.149E+00
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
RMM: 19 -0.840174949338E+02 -0.44317E+00 -0.56018E+00 65527 0.134E+00
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9
RMM: 20 -0.843183615323E+02 -0.30087E+00 -0.41093E+00 63373 0.122E+00
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9
RMM: 21 -0.845922775482E+02 -0.27392E+00 -0.37464E+00 62371 0.112E+00
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 11
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
RMM: 22 -0.849159331883E+02 -0.32366E+00 -0.41736E+00 61708 0.104E+00
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 11
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10
RMM: 23 -0.851247139098E+02 -0.20878E+00 -0.29081E+00 60444 0.972E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
RMM: 24 -0.852369357561E+02 -0.11222E+00 -0.19568E+00 56839 0.905E-01
RMM: 25 -0.853729610821E+02 -0.13603E+00 -0.21156E+00 52588 0.850E-01
RMM: 26 -0.854822609459E+02 -0.10930E+00 -0.17917E+00 48723 0.806E-01
RMM: 27 -0.855380864472E+02 -0.55826E-01 -0.12191E+00 48155 0.767E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 6
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM: 28 -0.856172865510E+02 -0.79200E-01 -0.13249E+00 48017 0.732E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16
RMM: 29 -0.856985495047E+02 -0.81263E-01 -0.13709E+00 47451 0.701E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 4
RMM: 30 -0.857563574104E+02 -0.57808E-01 -0.11057E+00 45727 0.674E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM: 31 -0.858028548710E+02 -0.46497E-01 -0.95843E-01 45010 0.650E-01
RMM: 32 -0.858759265343E+02 -0.73072E-01 -0.11849E+00 43941 0.627E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
RMM: 33 -0.859453757834E+02 -0.69449E-01 -0.11197E+00 43694 0.606E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
RMM: 34 -0.860024912700E+02 -0.57115E-01 -0.97426E-01 43510 0.587E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16
RMM: 35 -0.860443496749E+02 -0.41858E-01 -0.79879E-01 43020 0.570E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9
RMM: 36 -0.860707236639E+02 -0.26374E-01 -0.61817E-01 42099 0.553E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
RMM: 37 -0.860945447804E+02 -0.23821E-01 -0.57646E-01 41325 0.539E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 15
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12
RMM: 38 -0.861175150717E+02 -0.22970E-01 -0.54783E-01 40971 0.526E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 11
RMM: 39 -0.861389957076E+02 -0.21481E-01 -0.51593E-01 40697 0.514E-01
RMM: 40 -0.861609040312E+02 -0.21908E-01 -0.50532E-01 40418 0.502E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16
RMM: 41 -0.861830564100E+02 -0.22152E-01 -0.49389E-01 39873 0.492E-01
RMM: 42 -0.862043907199E+02 -0.21334E-01 -0.47291E-01 39667 0.482E-01
RMM: 43 -0.862251853180E+02 -0.20795E-01 -0.45647E-01 39774 0.473E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10
RMM: 44 -0.862455796492E+02 -0.20394E-01 -0.44224E-01 39238 0.464E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
RMM: 45 -0.862656393503E+02 -0.20060E-01 -0.42929E-01 39017 0.456E-01
RMM: 46 -0.862856019634E+02 -0.19963E-01 -0.41943E-01 38783 0.448E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
RMM: 47 -0.863055890140E+02 -0.19987E-01 -0.41103E-01 39053 0.441E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 11
RMM: 48 -0.863251712555E+02 -0.19582E-01 -0.39889E-01 38504 0.434E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 49 -0.863449428966E+02 -0.19772E-01 -0.39323E-01 38483 0.428E-01
RMM: 50 -0.863647713959E+02 -0.19828E-01 -0.38681E-01 38337 0.422E-01
RMM: 51 -0.863847784753E+02 -0.20007E-01 -0.38216E-01 38344 0.416E-01
RMM: 52 -0.864047846057E+02 -0.20006E-01 -0.37608E-01 38142 0.410E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 53 -0.864239636666E+02 -0.19179E-01 -0.36211E-01 37920 0.405E-01
RMM: 54 -0.864425586210E+02 -0.18595E-01 -0.35103E-01 38085 0.399E-01
RMM: 55 -0.864609687660E+02 -0.18410E-01 -0.34404E-01 37905 0.394E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 11
RMM: 56 -0.864791190824E+02 -0.18150E-01 -0.33658E-01 37757 0.389E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 20
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 57 -0.864969846155E+02 -0.17866E-01 -0.32907E-01 37461 0.385E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 26
RMM: 58 -0.865147098289E+02 -0.17725E-01 -0.32323E-01 37578 0.380E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 17
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10
RMM: 59 -0.865323747311E+02 -0.17665E-01 -0.31832E-01 37491 0.376E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10
RMM: 60 -0.865502626680E+02 -0.17888E-01 -0.31642E-01 37307 0.372E-01
1 F= -.97159083E+02 E0= -.97150310E+02 d E =-.263184E-01 mag= 3.5220