Stage_1/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: 256
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
WARNING: dimensions on CHGCAR file are different
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.168801978850E+04 0.16880E+04 -0.11898E+04 30032 0.134E+02 0.126E+02
RMM: 2 0.248748084944E+03 -0.14393E+04 -0.14522E+04 33636 0.373E+02 0.323E+01
RMM: 3 0.415053022959E+02 -0.20724E+03 -0.34770E+03 31813 0.135E+02 0.175E+01
RMM: 4 -0.300370581026E+02 -0.71542E+02 -0.12691E+03 32952 0.617E+01 0.116E+01
RMM: 5 -0.884926042090E+02 -0.58456E+02 -0.72955E+02 34319 0.352E+01 0.940E+00
RMM: 6 -0.120506931911E+03 -0.32014E+02 -0.33942E+02 34833 0.205E+01 0.106E+01
RMM: 7 -0.130816940347E+03 -0.10310E+02 -0.12260E+02 35529 0.121E+01 0.123E+01
RMM: 8 -0.139118713262E+03 -0.83018E+01 -0.48646E+01 35135 0.860E+00 0.211E+01
RMM: 9 -0.141017348246E+03 -0.18986E+01 -0.15211E+01 35516 0.522E+00 0.278E+01
RMM: 10 -0.135985379966E+03 0.50320E+01 -0.20836E+01 32268 0.855E+00 0.844E+00
RMM: 11 -0.136303260730E+03 -0.31788E+00 -0.95979E+00 33420 0.523E+00 0.348E+00
RMM: 12 -0.136604018009E+03 -0.30076E+00 -0.25114E+00 34644 0.295E+00 0.343E+00
RMM: 13 -0.136499156105E+03 0.10486E+00 -0.28001E+00 29882 0.330E+00 0.452E+00
RMM: 14 -0.136609100843E+03 -0.10994E+00 -0.56061E-01 33701 0.133E+00 0.580E+00
RMM: 15 -0.136444226370E+03 0.16487E+00 -0.66304E-01 31723 0.163E+00 0.163E+00
RMM: 16 -0.136514068376E+03 -0.69842E-01 -0.87654E-01 32186 0.176E+00 0.226E+00
RMM: 17 -0.136494168021E+03 0.19900E-01 -0.87414E-02 32506 0.576E-01 0.237E+00
RMM: 18 -0.136492372471E+03 0.17955E-02 -0.50433E-02 34339 0.254E-01 0.200E+00
RMM: 19 -0.136458888030E+03 0.33484E-01 -0.11379E-01 29429 0.636E-01 0.529E-01
RMM: 20 -0.136458079003E+03 0.80903E-03 -0.17049E-02 33251 0.224E-01 0.399E-01
RMM: 21 -0.136457381835E+03 0.69717E-03 -0.15346E-02 32966 0.172E-01 0.106E-01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 20
RMM: 22 -0.136457644190E+03 -0.26236E-03 -0.56725E-03 34055 0.886E-02 0.424E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 23 -0.136457978347E+03 -0.33416E-03 -0.32696E-03 32264 0.476E-02 0.764E-02
RMM: 24 -0.136458145363E+03 -0.16702E-03 -0.23211E-03 31686 0.385E-02 0.210E-02
RMM: 25 -0.136458293138E+03 -0.14777E-03 -0.16995E-03 29656 0.277E-02 0.140E-02
RMM: 26 -0.136458427971E+03 -0.13483E-03 -0.13396E-03 23692 0.191E-02 0.105E-02
RMM: 27 -0.136458549157E+03 -0.12119E-03 -0.11504E-03 25213 0.189E-02 0.340E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 28 -0.136458658367E+03 -0.10921E-03 -0.10291E-03 22689 0.165E-02 0.190E-03
RMM: 29 -0.136458759483E+03 -0.10112E-03 -0.95366E-04 20737 0.152E-02 0.184E-03
RMM: 30 -0.136458857175E+03 -0.97692E-04 -0.91539E-04 21553 0.156E-02 0.161E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 19
RMM: 31 -0.136458951594E+03 -0.94419E-04 -0.88116E-04 21107 0.147E-02 0.232E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 4
RMM: 32 -0.136459044837E+03 -0.93243E-04 -0.86198E-04 20397 0.143E-02 0.226E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 33 -0.136459137866E+03 -0.93028E-04 -0.85386E-04 20706 0.147E-02 0.221E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 34 -0.136459229634E+03 -0.91768E-04 -0.84529E-04 19938 0.142E-02 0.234E-03
RMM: 35 -0.136459319665E+03 -0.90031E-04 -0.83825E-04 19281 0.139E-02 0.124E-03
RMM: 36 -0.136459409640E+03 -0.89975E-04 -0.83727E-04 19487 0.140E-02 0.111E-03
RMM: 37 -0.136459499880E+03 -0.90239E-04 -0.83104E-04 18854 0.140E-02 0.793E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 19
RMM: 38 -0.136459589613E+03 -0.89733E-04 -0.83007E-04 18963 0.142E-02 0.763E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
RMM: 39 -0.136459679076E+03 -0.89463E-04 -0.82821E-04 18589 0.138E-02 0.595E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 28
RMM: 40 -0.136459768047E+03 -0.88971E-04 -0.82553E-04 18235 0.137E-02 0.349E-04
RMM: 41 -0.136459856754E+03 -0.88707E-04 -0.82510E-04 18051 0.137E-02 0.397E-04
RMM: 42 -0.136459945439E+03 -0.88685E-04 -0.82369E-04 17846 0.137E-02 0.321E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 20
RMM: 43 -0.136460033859E+03 -0.88420E-04 -0.82209E-04 17734 0.137E-02 0.456E-04
RMM: 44 -0.136460122101E+03 -0.88242E-04 -0.82210E-04 17625 0.136E-02 0.411E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM: 45 -0.136460209968E+03 -0.87867E-04 -0.81926E-04 17233 0.135E-02 0.497E-04
RMM: 46 -0.136460297784E+03 -0.87816E-04 -0.81930E-04 17334 0.136E-02 0.499E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12
RMM: 47 -0.136460385284E+03 -0.87500E-04 -0.81831E-04 17263 0.136E-02 0.530E-04
RMM: 48 -0.136460472645E+03 -0.87361E-04 -0.81673E-04 17084 0.134E-02 0.473E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 49 -0.136460559688E+03 -0.87043E-04 -0.81422E-04 16837 0.134E-02 0.512E-04
RMM: 50 -0.136460646660E+03 -0.86972E-04 -0.81477E-04 16939 0.135E-02 0.444E-04
RMM: 51 -0.136460733274E+03 -0.86614E-04 -0.81169E-04 16634 0.134E-02 0.505E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM: 52 -0.136460819842E+03 -0.86568E-04 -0.81200E-04 16832 0.134E-02 0.471E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
RMM: 53 -0.136460906152E+03 -0.86310E-04 -0.80999E-04 16613 0.133E-02 0.522E-04
RMM: 54 -0.136460992259E+03 -0.86107E-04 -0.80876E-04 16684 0.134E-02 0.478E-04
RMM: 55 -0.136461078161E+03 -0.85902E-04 -0.80744E-04 16621 0.134E-02 0.525E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
RMM: 56 -0.136461163917E+03 -0.85756E-04 -0.80647E-04 16532 0.133E-02 0.478E-04
RMM: 57 -0.136461249457E+03 -0.85540E-04 -0.80531E-04 16663 0.133E-02 0.520E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM: 58 -0.136461334858E+03 -0.85400E-04 -0.80440E-04 16562 0.133E-02 0.485E-04
RMM: 59 -0.136461419987E+03 -0.85129E-04 -0.80236E-04 16399 0.132E-02 0.532E-04
RMM: 60 -0.136461505014E+03 -0.85027E-04 -0.80209E-04 16513 0.133E-02
1 F= -.14707032E+03 E0= -.14705510E+03 d E =-.304449E-01 mag= 3.5220