./Stage_1/DOS 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: 696
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
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 0.197453887070E+04 0.19745E+04 -0.97859E+02176944 0.575E+01
RMM: 2 0.453190757685E+03 -0.15213E+04 -0.15192E+04329934 0.136E+02
RMM: 3 -0.288864133324E+03 -0.74205E+03 -0.45376E+03309940 0.449E+01
RMM: 4 -0.380245936270E+03 -0.91382E+02 -0.94230E+02331491 0.177E+01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 32
RMM: 5 -0.417475406622E+03 -0.37229E+02 -0.32838E+02348105 0.848E+00
RMM: 6 -0.427695490151E+03 -0.10220E+02 -0.75766E+01321350 0.460E+00
RMM: 7 -0.430349703675E+03 -0.26542E+01 -0.14648E+01310592 0.248E+00
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 46
RMM: 8 -0.430904196970E+03 -0.55449E+00 -0.25212E+00308941 0.115E+00
RMM: 9 -0.430986853536E+03 -0.82657E-01 -0.38926E-01309903 0.467E-01
RMM: 10 -0.430995339457E+03 -0.84859E-02 -0.41588E-02305375 0.157E-01
RMM: 11 -0.430996395270E+03 -0.10558E-02 -0.54806E-03287441 0.564E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 63
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 61
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 64
RMM: 12 -0.430996546005E+03 -0.15074E-03 -0.82529E-04239806 0.213E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 62
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 49
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 60
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 67
RMM: 13 -0.430996566053E+03 -0.20048E-04 -0.11492E-04192931 0.757E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 68
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 63
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 62
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 66
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 69
RMM: 14 -0.430996568982E+03 -0.29290E-05 -0.17359E-05158309 0.289E-03
1 F= -.44160539E+03 E0= -.44160539E+03 d E =-.545135E-11 mag= 3.5220
optical routines
imaginary and real dielectric function
recalculating local potential from charge density
direction 1
direction 2
direction 3