./Stage_1/BSTR1 OUTCAR.out output for 1010: TiO2_Ana_sp
Status:
finished
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.
executed on Lin64 date 2025.04.09 14:30:57
running on 48 total cores
distrk: each k-point on 48 cores, 1 groups
distr: one band on NCORES_PER_BAND= 6 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| 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.) |
| |
-----------------------------------------------------------------------------
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0194 (will be added to EATOM!!)
POSCAR: TiO2_Ana_sp
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.250 0.250 0.500- 17 1.95 19 1.95 25 1.95 35 1.95 18 2.00 24 2.00
2 0.250 0.000 0.750- 18 1.95 20 1.95 28 1.95 34 1.95 19 2.00 21 2.00
3 0.000 0.000 0.000- 21 1.95 23 1.95 29 1.95 39 1.95 22 2.00 20 2.00
4 0.000 0.250 0.250- 22 1.95 24 1.95 32 1.95 38 1.95 23 2.00 17 2.00
5 0.750 0.250 0.500- 17 1.95 25 1.95 27 1.95 43 1.95 32 2.00 26 2.00
6 0.750 0.000 0.750- 20 1.95 26 1.95 28 1.95 42 1.95 29 2.00 27 2.00
7 0.500 0.000 0.000- 21 1.95 29 1.95 31 1.95 47 1.95 28 2.00 30 2.00
8 0.500 0.250 0.250- 24 1.95 30 1.95 32 1.95 46 1.95 25 2.00 31 2.00
9 0.250 0.750 0.500- 19 1.95 33 1.95 35 1.95 41 1.95 40 2.00 34 2.00
10 0.250 0.500 0.750- 18 1.95 34 1.95 36 1.95 44 1.95 37 2.00 35 2.00
11 0.000 0.500 0.000- 23 1.95 37 1.95 39 1.95 45 1.95 36 2.00 38 2.00
12 0.000 0.750 0.250- 22 1.95 38 1.95 40 1.95 48 1.95 33 2.00 39 2.00
13 0.750 0.750 0.500- 27 1.95 33 1.95 41 1.95 43 1.95 42 2.00 48 2.00
14 0.750 0.500 0.750- 26 1.95 36 1.95 42 1.95 44 1.95 43 2.00 45 2.00
15 0.500 0.500 0.000- 31 1.95 37 1.95 45 1.95 47 1.95 46 2.00 44 2.00
16 0.500 0.750 0.250- 30 1.95 40 1.95 46 1.95 48 1.95 47 2.00 41 2.00
17 0.000 0.250 0.458- 1 1.95 5 1.95 4 2.00
18 0.250 0.250 0.708- 2 1.95 10 1.95 1 2.00
19 0.250 0.000 0.542- 1 1.95 9 1.95 2 2.00
20 0.000 0.000 0.792- 2 1.95 6 1.95 3 2.00
21 0.250 0.000 0.958- 3 1.95 7 1.95 2 2.00
22 0.000 0.000 0.208- 4 1.95 12 1.95 3 2.00
23 0.000 0.250 0.042- 3 1.95 11 1.95 4 2.00
24 0.250 0.250 0.292- 4 1.95 8 1.95 1 2.00
25 0.500 0.250 0.458- 1 1.95 5 1.95 8 2.00
26 0.750 0.250 0.708- 6 1.95 14 1.95 5 2.00
27 0.750 0.000 0.542- 5 1.95 13 1.95 6 2.00
28 0.500 0.000 0.792- 2 1.95 6 1.95 7 2.00
29 0.750 0.000 0.958- 3 1.95 7 1.95 6 2.00
30 0.500 0.000 0.208- 8 1.95 16 1.95 7 2.00
31 0.500 0.250 0.042- 7 1.95 15 1.95 8 2.00
32 0.750 0.250 0.292- 4 1.95 8 1.95 5 2.00
33 0.000 0.750 0.458- 9 1.95 13 1.95 12 2.00
34 0.250 0.750 0.708- 2 1.95 10 1.95 9 2.00
35 0.250 0.500 0.542- 1 1.95 9 1.95 10 2.00
36 0.000 0.500 0.792- 10 1.95 14 1.95 11 2.00
37 0.250 0.500 0.958- 11 1.95 15 1.95 10 2.00
38 0.000 0.500 0.208- 4 1.95 12 1.95 11 2.00
39 0.000 0.750 0.042- 3 1.95 11 1.95 12 2.00
40 0.250 0.750 0.292- 12 1.95 16 1.95 9 2.00
41 0.500 0.750 0.458- 9 1.95 13 1.95 16 2.00
42 0.750 0.750 0.708- 6 1.95 14 1.95 13 2.00
43 0.750 0.500 0.542- 5 1.95 13 1.95 14 2.00
44 0.500 0.500 0.792- 10 1.95 14 1.95 15 2.00
45 0.750 0.500 0.958- 11 1.95 15 1.95 14 2.00
46 0.500 0.500 0.208- 8 1.95 16 1.95 15 2.00
47 0.500 0.750 0.042- 7 1.95 15 1.95 16 2.00
48 0.750 0.750 0.292- 12 1.95 16 1.95 13 2.00
LATTYP: Found a simple tetragonal cell.
ALAT = 7.6228579400
C/A-ratio = 1.2555696939
Lattice vectors:
A1 = ( 7.6228579400, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 7.6228579400, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 9.5710294100)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8114289700
C/A-ratio = 2.5111393877
Lattice vectors:
A1 = ( -1.9057144850, 1.9057144850, -4.7855147050)
A2 = ( 1.9057144850, -1.9057144850, -4.7855147050)
A3 = ( -1.9057144850, -1.9057144850, 4.7855147050)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8114289700
C/A-ratio = 2.5111393877
Lattice vectors:
A1 = ( -1.9057144850, 1.9057144850, -4.7855147050)
A2 = ( 1.9057144850, -1.9057144850, -4.7855147050)
A3 = ( -1.9057144850, -1.9057144850, 4.7855147050)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The magnetic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Explicit k-points
k-points in reciprocal lattice
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 38 k-points in BZ NKDIM = 38 number of bands NBANDS= 232
number of dos NEDOS = 301 number of ions NIONS = 48
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 129024
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 72247
dimension x,y,z NGX = 48 NGY = 48 NGZ = 56
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 112
support grid NGXF= 192 NGYF= 192 NGZF= 224
ions per type = 16 32
NGX,Y,Z is equivalent to a cutoff of 10.47, 10.47, 9.73 a.u.
NGXF,Y,Z is equivalent to a cutoff of 20.94, 20.94, 19.45 a.u.
SYSTEM = TiO2_Ana_sp
POSCAR = TiO2_Ana_sp
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 550.0 eV 40.42 Ry 6.36 a.u. 14.58 14.58 18.30*2*pi/ulx,y,z
ENINI = 550.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.133E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 47.88 16.00
Ionic Valenz
ZVAL = 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 384.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.59 78.19
Fermi-wavevector in a.u.,A,eV,Ry = 1.446951 2.734341 28.486069 2.093667
Thomas-Fermi vector in A = 2.564961
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
no mixing
using additional bands 40
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 556.15
direct lattice vectors reciprocal lattice vectors
7.622857940 0.000000000 0.000000000 0.131184394 0.000000000 0.000000000
0.000000000 7.622857940 0.000000000 0.000000000 0.131184394 0.000000000
0.000000000 0.000000000 9.571029410 0.000000000 0.000000000 0.104481969
length of vectors
7.622857940 7.622857940 9.571029410 0.131184394 0.131184394 0.104481969
old parameters found on file WAVECAR:
energy-cutoff : 550.00
volume of cell : 550.27
direct lattice vectors reciprocal lattice vectors
7.565100000 0.000000000 0.000000000 0.132185959 0.000000000 0.000000000
0.000000000 7.565100000 0.000000000 0.000000000 0.132185959 0.000000000
0.000000000 0.000000000 9.615000000 0.000000000 0.000000000 0.104004160
length of vectors
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.06559220 0.00000000 0.026
0.00000000 0.05830417 0.00000000 0.026
0.00000000 0.05101615 0.00000000 0.026
0.00000000 0.04372813 0.00000000 0.026
0.00000000 0.03644011 0.00000000 0.026
0.00000000 0.02915208 0.00000000 0.026
0.00000000 0.02186407 0.00000000 0.026
0.00000000 0.01457604 0.00000000 0.026
0.00000000 0.00728803 0.00000000 0.026
0.00000000 0.00000000 0.00000000 0.026
0.00728803 0.00000000 0.00000000 0.026
0.01457604 0.00000000 0.00000000 0.026
0.02186407 0.00000000 0.00000000 0.026
0.02915208 0.00000000 0.00000000 0.026
0.03644011 0.00000000 0.00000000 0.026
0.04372813 0.00000000 0.00000000 0.026
0.05101615 0.00000000 0.00000000 0.026
0.05830417 0.00000000 0.00000000 0.026
0.06559220 0.00000000 0.00000000 0.026
0.06012618 0.00000000 0.00435342 0.026
0.05466017 0.00000000 0.00870683 0.026
0.04919415 0.00000000 0.01306025 0.026
0.04372813 0.00000000 0.01741367 0.026
0.03826212 0.00000000 0.02176707 0.026
0.03279610 0.00000000 0.02612049 0.026
0.02733008 0.00000000 0.03047391 0.026
0.02186407 0.00000000 0.03482732 0.026
0.01639805 0.00000000 0.03918074 0.026
0.01093203 0.00000000 0.04353416 0.026
0.00546602 0.00000000 0.04788757 0.026
0.00000000 0.00000000 0.05224098 0.026
0.00000000 0.00000000 0.04477798 0.026
0.00000000 0.00000000 0.03731499 0.026
0.00000000 0.00000000 0.02985199 0.026
0.00000000 0.00000000 0.02238899 0.026
0.00000000 0.00000000 0.01492599 0.026
0.00000000 0.00000000 0.00746300 0.026
0.00000000 0.00000000 0.00000000 0.026
k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.50000000 0.00000000 0.026
0.00000000 0.44444440 0.00000000 0.026
0.00000000 0.38888890 0.00000000 0.026
0.00000000 0.33333330 0.00000000 0.026
0.00000000 0.27777780 0.00000000 0.026
0.00000000 0.22222220 0.00000000 0.026
0.00000000 0.16666670 0.00000000 0.026
0.00000000 0.11111110 0.00000000 0.026
0.00000000 0.05555560 0.00000000 0.026
0.00000000 0.00000000 0.00000000 0.026
0.05555560 0.00000000 0.00000000 0.026
0.11111110 0.00000000 0.00000000 0.026
0.16666670 0.00000000 0.00000000 0.026
0.22222220 0.00000000 0.00000000 0.026
0.27777780 0.00000000 0.00000000 0.026
0.33333330 0.00000000 0.00000000 0.026
0.38888890 0.00000000 0.00000000 0.026
0.44444440 0.00000000 0.00000000 0.026
0.50000000 0.00000000 0.00000000 0.026
0.45833330 0.00000000 0.04166670 0.026
0.41666670 0.00000000 0.08333330 0.026
0.37500000 0.00000000 0.12500000 0.026
0.33333330 0.00000000 0.16666670 0.026
0.29166670 0.00000000 0.20833330 0.026
0.25000000 0.00000000 0.25000000 0.026
0.20833330 0.00000000 0.29166670 0.026
0.16666670 0.00000000 0.33333330 0.026
0.12500000 0.00000000 0.37500000 0.026
0.08333330 0.00000000 0.41666670 0.026
0.04166670 0.00000000 0.45833330 0.026
0.00000000 0.00000000 0.50000000 0.026
0.00000000 0.00000000 0.42857140 0.026
0.00000000 0.00000000 0.35714290 0.026
0.00000000 0.00000000 0.28571430 0.026
0.00000000 0.00000000 0.21428570 0.026
0.00000000 0.00000000 0.14285710 0.026
0.00000000 0.00000000 0.07142860 0.026
0.00000000 0.00000000 0.00000000 0.026
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.50000000
0.25000000 0.00000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 0.00000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.50000000 0.75000000
0.00000000 0.50000000 0.00000000
0.00000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.50000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.25000000
0.00000000 0.25000000 0.45845599
0.25000000 0.25000000 0.70845599
0.25000000 0.00000000 0.54154401
0.00000000 0.00000000 0.79154401
0.25000000 0.00000000 0.95845599
0.00000000 0.00000000 0.20845599
0.00000000 0.25000000 0.04154401
0.25000000 0.25000000 0.29154401
0.50000000 0.25000000 0.45845599
0.75000000 0.25000000 0.70845599
0.75000000 0.00000000 0.54154401
0.50000000 0.00000000 0.79154401
0.75000000 0.00000000 0.95845599
0.50000000 0.00000000 0.20845599
0.50000000 0.25000000 0.04154401
0.75000000 0.25000000 0.29154401
0.00000000 0.75000000 0.45845599
0.25000000 0.75000000 0.70845599
0.25000000 0.50000000 0.54154401
0.00000000 0.50000000 0.79154401
0.25000000 0.50000000 0.95845599
0.00000000 0.50000000 0.20845599
0.00000000 0.75000000 0.04154401
0.25000000 0.75000000 0.29154401
0.50000000 0.75000000 0.45845599
0.75000000 0.75000000 0.70845599
0.75000000 0.50000000 0.54154401
0.50000000 0.50000000 0.79154401
0.75000000 0.50000000 0.95845599
0.50000000 0.50000000 0.20845599
0.50000000 0.75000000 0.04154401
0.75000000 0.75000000 0.29154401
position of ions in cartesian coordinates (Angst):
1.90571449 1.90571449 4.78551470
1.90571449 0.00000000 7.17827206
0.00000000 0.00000000 0.00000000
0.00000000 1.90571449 2.39275735
5.71714346 1.90571449 4.78551470
5.71714346 0.00000000 7.17827206
3.81142897 0.00000000 0.00000000
3.81142897 1.90571449 2.39275735
1.90571449 5.71714346 4.78551470
1.90571449 3.81142897 7.17827206
0.00000000 3.81142897 0.00000000
0.00000000 5.71714346 2.39275735
5.71714346 5.71714346 4.78551470
5.71714346 3.81142897 7.17827206
3.81142897 3.81142897 0.00000000
3.81142897 5.71714346 2.39275735
0.00000000 1.90571449 4.38789576
1.90571449 1.90571449 6.78065312
1.90571449 0.00000000 5.18313365
0.00000000 0.00000000 7.57589100
1.90571449 0.00000000 9.17341047
0.00000000 0.00000000 1.99513841
0.00000000 1.90571449 0.39761894
1.90571449 1.90571449 2.79037629
3.81142897 1.90571449 4.38789576
5.71714346 1.90571449 6.78065312
5.71714346 0.00000000 5.18313365
3.81142897 0.00000000 7.57589100
5.71714346 0.00000000 9.17341047
3.81142897 0.00000000 1.99513841
3.81142897 1.90571449 0.39761894
5.71714346 1.90571449 2.79037629
0.00000000 5.71714346 4.38789576
1.90571449 5.71714346 6.78065312
1.90571449 3.81142897 5.18313365
0.00000000 3.81142897 7.57589100
1.90571449 3.81142897 9.17341047
0.00000000 3.81142897 1.99513841
0.00000000 5.71714346 0.39761894
1.90571449 5.71714346 2.79037629
3.81142897 5.71714346 4.38789576
5.71714346 5.71714346 6.78065312
5.71714346 3.81142897 5.18313365
3.81142897 3.81142897 7.57589100
5.71714346 3.81142897 9.17341047
3.81142897 3.81142897 1.99513841
3.81142897 5.71714346 0.39761894
5.71714346 5.71714346 2.79037629
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.5000 0.0000 plane waves: 16274
k-point 2 : 0.0000 0.4444 0.0000 plane waves: 16264
k-point 3 : 0.0000 0.3889 0.0000 plane waves: 16285
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 16287
k-point 5 : 0.0000 0.2778 0.0000 plane waves: 16309
k-point 6 : 0.0000 0.2222 0.0000 plane waves: 16327
k-point 7 : 0.0000 0.1667 0.0000 plane waves: 16333
k-point 8 : 0.0000 0.1111 0.0000 plane waves: 16345
k-point 9 : 0.0000 0.0556 0.0000 plane waves: 16359
k-point 10 : 0.0000 0.0000 0.0000 plane waves: 16373
k-point 11 : 0.0556 0.0000 0.0000 plane waves: 16359
k-point 12 : 0.1111 0.0000 0.0000 plane waves: 16345
k-point 13 : 0.1667 0.0000 0.0000 plane waves: 16333
k-point 14 : 0.2222 0.0000 0.0000 plane waves: 16327
k-point 15 : 0.2778 0.0000 0.0000 plane waves: 16309
k-point 16 : 0.3333 0.0000 0.0000 plane waves: 16287
k-point 17 : 0.3889 0.0000 0.0000 plane waves: 16285
k-point 18 : 0.4444 0.0000 0.0000 plane waves: 16264
k-point 19 : 0.5000 0.0000 0.0000 plane waves: 16274
k-point 20 : 0.4583 0.0000 0.0417 plane waves: 16270
k-point 21 : 0.4167 0.0000 0.0833 plane waves: 16272
k-point 22 : 0.3750 0.0000 0.1250 plane waves: 16279
k-point 23 : 0.3333 0.0000 0.1667 plane waves: 16302
k-point 24 : 0.2917 0.0000 0.2083 plane waves: 16282
k-point 25 : 0.2500 0.0000 0.2500 plane waves: 16302
k-point 26 : 0.2083 0.0000 0.2917 plane waves: 16287
k-point 27 : 0.1667 0.0000 0.3333 plane waves: 16304
k-point 28 : 0.1250 0.0000 0.3750 plane waves: 16287
k-point 29 : 0.0833 0.0000 0.4167 plane waves: 16273
k-point 30 : 0.0417 0.0000 0.4583 plane waves: 16255
k-point 31 : 0.0000 0.0000 0.5000 plane waves: 16236
k-point 32 : 0.0000 0.0000 0.4286 plane waves: 16276
k-point 33 : 0.0000 0.0000 0.3571 plane waves: 16288
k-point 34 : 0.0000 0.0000 0.2857 plane waves: 16325
k-point 35 : 0.0000 0.0000 0.2143 plane waves: 16337
k-point 36 : 0.0000 0.0000 0.1429 plane waves: 16381
k-point 37 : 0.0000 0.0000 0.0714 plane waves: 16365
k-point 38 : 0.0000 0.0000 0.0000 plane waves: 16373
maximum and minimum number of plane-waves per node : 2749 2682
maximum number of plane-waves: 16381
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 18
IXMIN= -15 IYMIN= -15 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 60 to avoid them
WARNING: aliasing errors must be expected set NGY to 60 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 170216. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 32231. kBytes
fftplans : 3829. kBytes
grid : 3477. kBytes
one-center: 248. kBytes
wavefun : 100431. kBytes
INWAV: cpu time 17.2169: real time 17.3653
initial charge density was supplied:
number of electron 384.0000033 magnetization 3.5220167
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2005 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.216
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0024: real time 0.0039
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0697: real time 0.0779
SETDIJ: cpu time 0.1905: real time 0.1907
EDDAV: cpu time 115.6474: real time 115.7304
--------------------------------------------
LOOP: cpu time 115.9168: real time 116.0083
eigenvalue-minimisations : 54408
total energy-change (2. order) : 0.1801601E+04 (-0.2396890E+04)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00285850
eigenvalues EBANDS = -3058.05656403
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1801.60065207 eV
energy without entropy = 1801.60351057 energy(sigma->0) = 1801.60160490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDIAG: cpu time 10.5191: real time 10.5281
RMM-DIIS: cpu time 85.9817: real time 86.0239
ORTHCH: cpu time 2.4391: real time 2.4394
--------------------------------------------
LOOP: cpu time 98.9414: real time 98.9929
eigenvalue-minimisations : 63578
total energy-change (2. order) :-0.1261429E+04 (-0.1258817E+04)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = 0.02260750
eigenvalues EBANDS = -4319.51116047
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 540.17152163 eV
energy without entropy = 540.14891413 energy(sigma->0) = 540.16398580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDIAG: cpu time 10.5300: real time 10.5378
RMM-DIIS: cpu time 84.5699: real time 84.6115
ORTHCH: cpu time 2.4354: real time 2.4357
--------------------------------------------
LOOP: cpu time 97.5355: real time 97.5853
eigenvalue-minimisations : 62313
total energy-change (2. order) :-0.2645373E+03 (-0.2983596E+03)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.01809241
eigenvalues EBANDS = -4584.00779434
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.63418785 eV
energy without entropy = 275.65228026 energy(sigma->0) = 275.64021865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDIAG: cpu time 11.3948: real time 11.4024
RMM-DIIS: cpu time 85.4483: real time 85.5309
ORTHCH: cpu time 2.4329: real time 2.4332
--------------------------------------------
LOOP: cpu time 99.2760: real time 99.3667
eigenvalue-minimisations : 63161
total energy-change (2. order) :-0.7522070E+02 (-0.1375223E+03)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = 0.00418060
eigenvalues EBANDS = -4659.25076990
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 200.41348530 eV
energy without entropy = 200.40930470 energy(sigma->0) = 200.41209177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDIAG: cpu time 10.5974: real time 10.6172
RMM-DIIS: cpu time 89.5383: real time 89.5565
ORTHCH: cpu time 2.4537: real time 2.4561
--------------------------------------------
LOOP: cpu time 102.5884: real time 102.6288
eigenvalue-minimisations : 65877
total energy-change (2. order) :-0.9133995E+02 (-0.1070135E+03)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.03079224
eigenvalues EBANDS = -4750.55574272
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 109.07353964 eV
energy without entropy = 109.10433188 energy(sigma->0) = 109.08380372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
EDDIAG: cpu time 10.5635: real time 10.5728
RMM-DIIS: cpu time 91.2192: real time 91.2395
ORTHCH: cpu time 2.4313: real time 2.4316
--------------------------------------------
LOOP: cpu time 104.2144: real time 104.2443
eigenvalue-minimisations : 67033
total energy-change (2. order) :-0.6856798E+02 (-0.7136618E+02)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.08839098
eigenvalues EBANDS = -4819.06612020
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.50556342 eV
energy without entropy = 40.59395440 energy(sigma->0) = 40.53502708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
EDDIAG: cpu time 10.5281: real time 10.5360
RMM-DIIS: cpu time 93.7906: real time 93.8139
ORTHCH: cpu time 2.4334: real time 2.4336
--------------------------------------------
LOOP: cpu time 106.7525: real time 106.7840
eigenvalue-minimisations : 69033
total energy-change (2. order) :-0.4366940E+02 (-0.4620305E+02)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.08384459
eigenvalues EBANDS = -4862.74006715
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.16383714 eV
energy without entropy = -3.07999255 energy(sigma->0) = -3.13588894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
EDDIAG: cpu time 10.5724: real time 10.5813
RMM-DIIS: cpu time 93.9024: real time 93.9149
ORTHCH: cpu time 2.4329: real time 2.4331
--------------------------------------------
LOOP: cpu time 106.9079: real time 106.9295
eigenvalue-minimisations : 69222
total energy-change (2. order) :-0.2819830E+02 (-0.2985379E+02)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.06979522
eigenvalues EBANDS = -4890.95241485
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.36213547 eV
energy without entropy = -31.29234025 energy(sigma->0) = -31.33887039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
EDDIAG: cpu time 10.5207: real time 10.5330
RMM-DIIS: cpu time 93.9497: real time 94.0371
ORTHCH: cpu time 2.4360: real time 2.4416
--------------------------------------------
LOOP: cpu time 106.9062: real time 107.0115
eigenvalue-minimisations : 69168
total energy-change (2. order) :-0.1727753E+02 (-0.1879916E+02)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.05801496
eigenvalues EBANDS = -4908.24172869
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.63966905 eV
energy without entropy = -48.58165409 energy(sigma->0) = -48.62033073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
EDDIAG: cpu time 10.4721: real time 10.4968
RMM-DIIS: cpu time 93.4758: real time 93.8022
ORTHCH: cpu time 2.4307: real time 2.4398
--------------------------------------------
LOOP: cpu time 106.3787: real time 106.7388
eigenvalue-minimisations : 69126
total energy-change (2. order) :-0.1222000E+02 (-0.1272403E+02)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.05816647
eigenvalues EBANDS = -4920.46158213
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.85967400 eV
energy without entropy = -60.80150753 energy(sigma->0) = -60.84028518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
EDDIAG: cpu time 10.4528: real time 10.5139
RMM-DIIS: cpu time 93.9794: real time 94.1593
ORTHCH: cpu time 2.4291: real time 2.4511
--------------------------------------------
LOOP: cpu time 106.8613: real time 107.1244
eigenvalue-minimisations : 69201
total energy-change (2. order) :-0.8029895E+01 (-0.8428575E+01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.06129669
eigenvalues EBANDS = -4928.48834709
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.88956917 eV
energy without entropy = -68.82827249 energy(sigma->0) = -68.86913694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
EDDIAG: cpu time 10.4662: real time 10.4743
RMM-DIIS: cpu time 94.3698: real time 94.4112
ORTHCH: cpu time 2.4279: real time 2.4281
--------------------------------------------
LOOP: cpu time 107.2634: real time 107.3132
eigenvalue-minimisations : 69286
total energy-change (2. order) :-0.5215988E+01 (-0.5519688E+01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.05780153
eigenvalues EBANDS = -4933.70783012
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.10555704 eV
energy without entropy = -74.04775551 energy(sigma->0) = -74.08628986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
EDDIAG: cpu time 10.4770: real time 10.4894
RMM-DIIS: cpu time 95.1981: real time 95.2651
ORTHCH: cpu time 2.4369: real time 2.4377
--------------------------------------------
LOOP: cpu time 108.1121: real time 108.1924
eigenvalue-minimisations : 69641
total energy-change (2. order) :-0.3307475E+01 (-0.3555148E+01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.05634240
eigenvalues EBANDS = -4937.01676381
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.41303160 eV
energy without entropy = -77.35668921 energy(sigma->0) = -77.39425080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
EDDIAG: cpu time 10.4200: real time 10.4296
RMM-DIIS: cpu time 95.1660: real time 95.1976
ORTHCH: cpu time 2.4740: real time 2.4748
--------------------------------------------
LOOP: cpu time 108.0596: real time 108.1016
eigenvalue-minimisations : 69776
total energy-change (2. order) :-0.2372241E+01 (-0.2558019E+01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.04373167
eigenvalues EBANDS = -4939.40161513
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79.78527220 eV
energy without entropy = -79.74154053 energy(sigma->0) = -79.77069498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
EDDIAG: cpu time 10.4136: real time 10.4273
RMM-DIIS: cpu time 94.7400: real time 94.7465
ORTHCH: cpu time 2.4400: real time 2.4402
--------------------------------------------
LOOP: cpu time 107.5938: real time 107.6142
eigenvalue-minimisations : 69664
total energy-change (2. order) :-0.1486020E+01 (-0.1649848E+01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.03838609
eigenvalues EBANDS = -4940.89298074
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.27129224 eV
energy without entropy = -81.23290614 energy(sigma->0) = -81.25849687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
EDDIAG: cpu time 10.4585: real time 10.4700
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
RMM-DIIS: cpu time 94.1823: real time 94.1934
ORTHCH: cpu time 2.4346: real time 2.4348
--------------------------------------------
LOOP: cpu time 107.0752: real time 107.0980
eigenvalue-minimisations : 69393
total energy-change (2. order) :-0.9953791E+00 (-0.1147591E+01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.03749782
eigenvalues EBANDS = -4941.88924811
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.26667133 eV
energy without entropy = -82.22917351 energy(sigma->0) = -82.25417206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
EDDIAG: cpu time 10.4397: real time 10.4461
RMM-DIIS: cpu time 93.6840: real time 93.7542
ORTHCH: cpu time 2.4447: real time 2.4456
--------------------------------------------
LOOP: cpu time 106.5683: real time 106.6458
eigenvalue-minimisations : 68984
total energy-change (2. order) :-0.7378070E+00 (-0.8544651E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.03920953
eigenvalues EBANDS = -4942.62534336
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.00447829 eV
energy without entropy = -82.96526876 energy(sigma->0) = -82.99140844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
EDDIAG: cpu time 11.0289: real time 11.0460
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-DIIS: cpu time 92.4317: real time 92.4610
ORTHCH: cpu time 2.4468: real time 2.4474
--------------------------------------------
LOOP: cpu time 105.9080: real time 105.9550
eigenvalue-minimisations : 67939
total energy-change (2. order) :-0.5698471E+00 (-0.6666014E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.03368008
eigenvalues EBANDS = -4943.20071989
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.57432537 eV
energy without entropy = -83.54064529 energy(sigma->0) = -83.56309868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
EDDIAG: cpu time 10.3886: real time 10.3952
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
RMM-DIIS: cpu time 89.8329: real time 89.8395
ORTHCH: cpu time 2.4617: real time 2.4618
--------------------------------------------
LOOP: cpu time 102.6830: real time 102.6963
eigenvalue-minimisations : 65527
total energy-change (2. order) :-0.4431696E+00 (-0.5601751E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.03097263
eigenvalues EBANDS = -4943.64659691
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.01749493 eV
energy without entropy = -83.98652231 energy(sigma->0) = -84.00717073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
EDDIAG: cpu time 10.4211: real time 10.4297
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9
RMM-DIIS: cpu time 85.3219: real time 85.3274
ORTHCH: cpu time 2.4425: real time 2.4429
--------------------------------------------
LOOP: cpu time 98.1848: real time 98.1992
eigenvalue-minimisations : 63373
total energy-change (2. order) :-0.3008666E+00 (-0.4109259E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.03046488
eigenvalues EBANDS = -4943.94797126
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.31836153 eV
energy without entropy = -84.28789665 energy(sigma->0) = -84.30820657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
EDDIAG: cpu time 10.3918: real time 10.4000
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9
RMM-DIIS: cpu time 84.3746: real time 84.3826
ORTHCH: cpu time 2.4324: real time 2.4326
--------------------------------------------
LOOP: cpu time 97.1997: real time 97.2161
eigenvalue-minimisations : 62371
total energy-change (2. order) :-0.2739160E+00 (-0.3746350E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02762670
eigenvalues EBANDS = -4944.22472545
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.59227755 eV
energy without entropy = -84.56465085 energy(sigma->0) = -84.58306865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
EDDIAG: cpu time 10.3533: real time 10.3602
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-DIIS: cpu time 83.4291: real time 83.4387
ORTHCH: cpu time 2.4296: real time 2.4314
--------------------------------------------
LOOP: cpu time 96.2119: real time 96.2303
eigenvalue-minimisations : 61708
total energy-change (2. order) :-0.3236556E+00 (-0.4173573E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02564727
eigenvalues EBANDS = -4944.55036052
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.91593319 eV
energy without entropy = -84.89028592 energy(sigma->0) = -84.90738410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
EDDIAG: cpu time 10.3751: real time 10.3817
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-DIIS: cpu time 81.9903: real time 81.9988
ORTHCH: cpu time 2.4338: real time 2.4339
--------------------------------------------
LOOP: cpu time 94.7991: real time 94.8144
eigenvalue-minimisations : 60444
total energy-change (2. order) :-0.2087807E+00 (-0.2908093E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02484724
eigenvalues EBANDS = -4944.75994127
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.12471391 eV
energy without entropy = -85.09986667 energy(sigma->0) = -85.11643150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
EDDIAG: cpu time 10.3476: real time 10.3544
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-DIIS: cpu time 77.4883: real time 77.4943
ORTHCH: cpu time 2.4303: real time 2.4305
--------------------------------------------
LOOP: cpu time 90.2665: real time 90.2795
eigenvalue-minimisations : 56839
total energy-change (2. order) :-0.1122218E+00 (-0.1956750E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02486107
eigenvalues EBANDS = -4944.87214929
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.23693576 eV
energy without entropy = -85.21207469 energy(sigma->0) = -85.22864873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
EDDIAG: cpu time 10.3657: real time 10.3734
RMM-DIIS: cpu time 71.7435: real time 71.7479
ORTHCH: cpu time 2.4290: real time 2.4292
--------------------------------------------
LOOP: cpu time 84.5382: real time 84.5504
eigenvalue-minimisations : 52588
total energy-change (2. order) :-0.1360253E+00 (-0.2115593E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02541973
eigenvalues EBANDS = -4945.00761595
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.37296108 eV
energy without entropy = -85.34754135 energy(sigma->0) = -85.36448784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
EDDIAG: cpu time 10.3182: real time 10.3248
RMM-DIIS: cpu time 66.5949: real time 66.5989
ORTHCH: cpu time 2.4328: real time 2.4334
--------------------------------------------
LOOP: cpu time 79.3456: real time 79.3567
eigenvalue-minimisations : 48723
total energy-change (2. order) :-0.1092999E+00 (-0.1791736E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02652856
eigenvalues EBANDS = -4945.11580699
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.48226095 eV
energy without entropy = -85.45573238 energy(sigma->0) = -85.47341809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
EDDIAG: cpu time 10.3146: real time 10.3213
RMM-DIIS: cpu time 65.9297: real time 65.9438
ORTHCH: cpu time 2.4355: real time 2.4357
--------------------------------------------
LOOP: cpu time 78.6801: real time 78.7011
eigenvalue-minimisations : 48155
total energy-change (2. order) :-0.5582550E-01 (-0.1219082E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02689677
eigenvalues EBANDS = -4945.17126428
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.53808645 eV
energy without entropy = -85.51118968 energy(sigma->0) = -85.52912086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
EDDIAG: cpu time 10.3222: real time 10.3304
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 6
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM-DIIS: cpu time 65.7658: real time 65.8000
ORTHCH: cpu time 2.4539: real time 2.4541
--------------------------------------------
LOOP: cpu time 78.5408: real time 78.5833
eigenvalue-minimisations : 48017
total energy-change (2. order) :-0.7920010E-01 (-0.1324889E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02682219
eigenvalues EBANDS = -4945.25053896
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.61728655 eV
energy without entropy = -85.59046436 energy(sigma->0) = -85.60834582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
EDDIAG: cpu time 10.3226: real time 10.3294
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16
RMM-DIIS: cpu time 65.3738: real time 65.3787
ORTHCH: cpu time 2.4347: real time 2.4349
--------------------------------------------
LOOP: cpu time 78.1323: real time 78.1442
eigenvalue-minimisations : 47451
total energy-change (2. order) :-0.8126295E-01 (-0.1370884E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02780081
eigenvalues EBANDS = -4945.33082330
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.69854950 eV
energy without entropy = -85.67074870 energy(sigma->0) = -85.68928257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
EDDIAG: cpu time 10.3343: real time 10.3431
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 4
RMM-DIIS: cpu time 63.3900: real time 63.3965
ORTHCH: cpu time 2.4234: real time 2.4236
--------------------------------------------
LOOP: cpu time 76.1478: real time 76.1633
eigenvalue-minimisations : 45727
total energy-change (2. order) :-0.5780791E-01 (-0.1105712E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02871452
eigenvalues EBANDS = -4945.38771750
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.75635741 eV
energy without entropy = -85.72764289 energy(sigma->0) = -85.74678591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
EDDIAG: cpu time 10.3229: real time 10.3297
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14
RMM-DIIS: cpu time 63.0183: real time 63.0315
ORTHCH: cpu time 2.4399: real time 2.4406
--------------------------------------------
LOOP: cpu time 75.7808: real time 75.8015
eigenvalue-minimisations : 45010
total energy-change (2. order) :-0.4649746E-01 (-0.9584349E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02938515
eigenvalues EBANDS = -4945.43354432
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.80285487 eV
energy without entropy = -85.77346972 energy(sigma->0) = -85.79305982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
EDDIAG: cpu time 10.3178: real time 10.3246
RMM-DIIS: cpu time 61.7710: real time 61.7784
ORTHCH: cpu time 2.4351: real time 2.4355
--------------------------------------------
LOOP: cpu time 74.5239: real time 74.5385
eigenvalue-minimisations : 43941
total energy-change (2. order) :-0.7307166E-01 (-0.1184909E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02934932
eigenvalues EBANDS = -4945.50665182
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.87592653 eV
energy without entropy = -85.84657722 energy(sigma->0) = -85.86614343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
EDDIAG: cpu time 10.3542: real time 10.3627
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9
RMM-DIIS: cpu time 61.6955: real time 61.7004
ORTHCH: cpu time 2.4361: real time 2.4375
--------------------------------------------
LOOP: cpu time 74.4855: real time 74.5003
eigenvalue-minimisations : 43694
total energy-change (2. order) :-0.6944925E-01 (-0.1119652E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02939261
eigenvalues EBANDS = -4945.57605777
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.94537578 eV
energy without entropy = -85.91598317 energy(sigma->0) = -85.93557825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
EDDIAG: cpu time 10.3048: real time 10.3130
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
RMM-DIIS: cpu time 61.5781: real time 61.5858
ORTHCH: cpu time 2.4273: real time 2.4276
--------------------------------------------
LOOP: cpu time 74.3101: real time 74.3263
eigenvalue-minimisations : 43510
total energy-change (2. order) :-0.5711549E-01 (-0.9742560E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02926640
eigenvalues EBANDS = -4945.63329947
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.00249127 eV
energy without entropy = -85.97322487 energy(sigma->0) = -85.99273580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
EDDIAG: cpu time 10.3246: real time 10.3322
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16
RMM-DIIS: cpu time 61.0748: real time 61.1053
ORTHCH: cpu time 2.4289: real time 2.4291
--------------------------------------------
LOOP: cpu time 73.8287: real time 73.8670
eigenvalue-minimisations : 43020
total energy-change (2. order) :-0.4185840E-01 (-0.7987875E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02892916
eigenvalues EBANDS = -4945.67549512
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.04434967 eV
energy without entropy = -86.01542051 energy(sigma->0) = -86.03470662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
EDDIAG: cpu time 10.3105: real time 10.3210
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9
RMM-DIIS: cpu time 60.3789: real time 60.4100
ORTHCH: cpu time 2.4574: real time 2.4576
--------------------------------------------
LOOP: cpu time 73.1465: real time 73.1883
eigenvalue-minimisations : 42099
total energy-change (2. order) :-0.2637399E-01 (-0.6181683E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02859205
eigenvalues EBANDS = -4945.70220622
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.07072366 eV
energy without entropy = -86.04213162 energy(sigma->0) = -86.06119298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
EDDIAG: cpu time 10.3318: real time 10.3386
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
RMM-DIIS: cpu time 59.6468: real time 59.6544
ORTHCH: cpu time 2.4521: real time 2.4524
--------------------------------------------
LOOP: cpu time 72.4312: real time 72.4458
eigenvalue-minimisations : 41325
total energy-change (2. order) :-0.2382112E-01 (-0.5764596E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02838611
eigenvalues EBANDS = -4945.72623327
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.09454478 eV
energy without entropy = -86.06615867 energy(sigma->0) = -86.08508274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
EDDIAG: cpu time 10.3515: real time 10.3603
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-DIIS: cpu time 59.0552: real time 59.0945
ORTHCH: cpu time 2.4301: real time 2.4303
--------------------------------------------
LOOP: cpu time 71.8366: real time 71.8850
eigenvalue-minimisations : 40971
total energy-change (2. order) :-0.2297029E-01 (-0.5478321E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02814511
eigenvalues EBANDS = -4945.74944456
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.11751507 eV
energy without entropy = -86.08936996 energy(sigma->0) = -86.10813337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
EDDIAG: cpu time 10.2840: real time 10.3188
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 11
RMM-DIIS: cpu time 58.9486: real time 58.9853
ORTHCH: cpu time 2.4407: real time 2.4409
--------------------------------------------
LOOP: cpu time 71.6732: real time 71.7450
eigenvalue-minimisations : 40697
total energy-change (2. order) :-0.2148064E-01 (-0.5159262E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02794955
eigenvalues EBANDS = -4945.77112075
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.13899571 eV
energy without entropy = -86.11104615 energy(sigma->0) = -86.12967919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
EDDIAG: cpu time 10.3156: real time 10.3251
RMM-DIIS: cpu time 58.6299: real time 58.6614
ORTHCH: cpu time 2.4389: real time 2.4391
--------------------------------------------
LOOP: cpu time 71.3840: real time 71.4252
eigenvalue-minimisations : 40418
total energy-change (2. order) :-0.2190832E-01 (-0.5053199E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02777089
eigenvalues EBANDS = -4945.79320774
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16090403 eV
energy without entropy = -86.13313314 energy(sigma->0) = -86.15164707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
EDDIAG: cpu time 10.3313: real time 10.3387
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16
RMM-DIIS: cpu time 57.8432: real time 57.9724
ORTHCH: cpu time 2.4216: real time 2.4262
--------------------------------------------
LOOP: cpu time 70.5961: real time 70.7372
eigenvalue-minimisations : 39873
total energy-change (2. order) :-0.2215238E-01 (-0.4938949E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02764201
eigenvalues EBANDS = -4945.81548900
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.18305641 eV
energy without entropy = -86.15541440 energy(sigma->0) = -86.17384241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
EDDIAG: cpu time 10.2709: real time 10.2987
RMM-DIIS: cpu time 57.9731: real time 58.1199
ORTHCH: cpu time 2.4250: real time 2.4307
--------------------------------------------
LOOP: cpu time 70.6699: real time 70.8502
eigenvalue-minimisations : 39667
total energy-change (2. order) :-0.2133431E-01 (-0.4729109E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02757775
eigenvalues EBANDS = -4945.83688758
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.20439072 eV
energy without entropy = -86.17681297 energy(sigma->0) = -86.19519814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
EDDIAG: cpu time 10.3388: real time 10.3710
RMM-DIIS: cpu time 57.8968: real time 58.0845
ORTHCH: cpu time 2.4406: real time 2.4408
--------------------------------------------
LOOP: cpu time 70.6761: real time 70.8962
eigenvalue-minimisations : 39774
total energy-change (2. order) :-0.2079460E-01 (-0.4564707E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02756434
eigenvalues EBANDS = -4945.85769558
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.22518532 eV
energy without entropy = -86.19762098 energy(sigma->0) = -86.21599721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
EDDIAG: cpu time 10.3378: real time 10.3451
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10
RMM-DIIS: cpu time 57.3743: real time 57.3785
ORTHCH: cpu time 2.4628: real time 2.4646
--------------------------------------------
LOOP: cpu time 70.1745: real time 70.1878
eigenvalue-minimisations : 39238
total energy-change (2. order) :-0.2039433E-01 (-0.4422426E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02763446
eigenvalues EBANDS = -4945.87801979
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.24557965 eV
energy without entropy = -86.21794519 energy(sigma->0) = -86.23636816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
EDDIAG: cpu time 10.3426: real time 10.3526
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
RMM-DIIS: cpu time 57.1177: real time 57.1530
ORTHCH: cpu time 2.4318: real time 2.4320
--------------------------------------------
LOOP: cpu time 69.8924: real time 69.9381
eigenvalue-minimisations : 39017
total energy-change (2. order) :-0.2005970E-01 (-0.4292937E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02766855
eigenvalues EBANDS = -4945.89804540
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.26563935 eV
energy without entropy = -86.23797080 energy(sigma->0) = -86.25641650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
EDDIAG: cpu time 10.3050: real time 10.3155
RMM-DIIS: cpu time 57.0802: real time 57.0841
ORTHCH: cpu time 2.4510: real time 2.4512
--------------------------------------------
LOOP: cpu time 69.8363: real time 69.8507
eigenvalue-minimisations : 38783
total energy-change (2. order) :-0.1996261E-01 (-0.4194291E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02767710
eigenvalues EBANDS = -4945.91799946
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.28560196 eV
energy without entropy = -86.25792486 energy(sigma->0) = -86.27637626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
EDDIAG: cpu time 10.3188: real time 10.3255
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12
RMM-DIIS: cpu time 57.3554: real time 57.3983
ORTHCH: cpu time 2.4309: real time 2.4311
--------------------------------------------
LOOP: cpu time 70.1047: real time 70.1546
eigenvalue-minimisations : 39053
total energy-change (2. order) :-0.1998705E-01 (-0.4110298E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02764421
eigenvalues EBANDS = -4945.93801941
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.30558901 eV
energy without entropy = -86.27794481 energy(sigma->0) = -86.29637428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
EDDIAG: cpu time 10.2867: real time 10.2936
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 11
RMM-DIIS: cpu time 56.7859: real time 56.7947
ORTHCH: cpu time 2.4379: real time 2.4381
--------------------------------------------
LOOP: cpu time 69.5105: real time 69.5263
eigenvalue-minimisations : 38504
total energy-change (2. order) :-0.1958224E-01 (-0.3988876E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02757671
eigenvalues EBANDS = -4945.95766915
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32517126 eV
energy without entropy = -86.29759455 energy(sigma->0) = -86.31597902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
EDDIAG: cpu time 10.3209: real time 10.3280
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 56.7897: real time 56.7962
ORTHCH: cpu time 2.4458: real time 2.4460
--------------------------------------------
LOOP: cpu time 69.5560: real time 69.5699
eigenvalue-minimisations : 38483
total energy-change (2. order) :-0.1977164E-01 (-0.3932268E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02747178
eigenvalues EBANDS = -4945.97754572
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34494290 eV
energy without entropy = -86.31747111 energy(sigma->0) = -86.33578564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
EDDIAG: cpu time 10.3104: real time 10.3282
RMM-DIIS: cpu time 56.4191: real time 56.4449
ORTHCH: cpu time 2.4359: real time 2.4361
--------------------------------------------
LOOP: cpu time 69.1660: real time 69.2099
eigenvalue-minimisations : 38337
total energy-change (2. order) :-0.1982850E-01 (-0.3868131E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02736220
eigenvalues EBANDS = -4945.99748379
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.36477140 eV
energy without entropy = -86.33740919 energy(sigma->0) = -86.35565066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
EDDIAG: cpu time 11.2394: real time 11.2478
RMM-DIIS: cpu time 56.7395: real time 56.7552
ORTHCH: cpu time 2.4326: real time 2.4356
--------------------------------------------
LOOP: cpu time 70.4108: real time 70.4378
eigenvalue-minimisations : 38344
total energy-change (2. order) :-0.2000708E-01 (-0.3821573E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02725778
eigenvalues EBANDS = -4946.01759529
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.38477848 eV
energy without entropy = -86.35752069 energy(sigma->0) = -86.37569255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
EDDIAG: cpu time 10.2877: real time 10.3100
RMM-DIIS: cpu time 56.2493: real time 56.3464
ORTHCH: cpu time 2.4272: real time 2.4308
--------------------------------------------
LOOP: cpu time 68.9652: real time 69.0880
eigenvalue-minimisations : 38142
total energy-change (2. order) :-0.2000613E-01 (-0.3760779E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02714953
eigenvalues EBANDS = -4946.03770968
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.40478461 eV
energy without entropy = -86.37763508 energy(sigma->0) = -86.39573476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
EDDIAG: cpu time 10.2487: real time 10.2699
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 56.1468: real time 56.2095
ORTHCH: cpu time 2.4355: real time 2.4357
--------------------------------------------
LOOP: cpu time 68.8305: real time 68.9145
eigenvalue-minimisations : 37920
total energy-change (2. order) :-0.1917906E-01 (-0.3621095E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02704252
eigenvalues EBANDS = -4946.05699575
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.42396367 eV
energy without entropy = -86.39692115 energy(sigma->0) = -86.41494949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
EDDIAG: cpu time 10.3183: real time 10.3263
RMM-DIIS: cpu time 56.2264: real time 56.2301
ORTHCH: cpu time 2.4408: real time 2.4410
--------------------------------------------
LOOP: cpu time 68.9860: real time 68.9979
eigenvalue-minimisations : 38085
total energy-change (2. order) :-0.1859495E-01 (-0.3510268E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02693750
eigenvalues EBANDS = -4946.07569572
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.44255862 eV
energy without entropy = -86.41562112 energy(sigma->0) = -86.43357945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
EDDIAG: cpu time 10.2654: real time 10.2727
RMM-DIIS: cpu time 56.2006: real time 56.2074
ORTHCH: cpu time 2.4742: real time 2.4744
--------------------------------------------
LOOP: cpu time 68.9402: real time 68.9544
eigenvalue-minimisations : 37905
total energy-change (2. order) :-0.1841015E-01 (-0.3440374E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02682841
eigenvalues EBANDS = -4946.09421496
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.46096877 eV
energy without entropy = -86.43414036 energy(sigma->0) = -86.45202596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
EDDIAG: cpu time 10.2861: real time 10.2956
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 11
RMM-DIIS: cpu time 56.1478: real time 56.1557
ORTHCH: cpu time 2.4376: real time 2.4377
--------------------------------------------
LOOP: cpu time 68.8713: real time 68.8888
eigenvalue-minimisations : 37757
total energy-change (2. order) :-0.1815032E-01 (-0.3365776E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02672198
eigenvalues EBANDS = -4946.11247170
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.47911908 eV
energy without entropy = -86.45239710 energy(sigma->0) = -86.47021176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
EDDIAG: cpu time 10.3072: real time 10.3139
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 20
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13
RMM-DIIS: cpu time 55.5926: real time 55.5969
ORTHCH: cpu time 2.4566: real time 2.4567
--------------------------------------------
LOOP: cpu time 68.3565: real time 68.3677
eigenvalue-minimisations : 37461
total energy-change (2. order) :-0.1786553E-01 (-0.3290658E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02661431
eigenvalues EBANDS = -4946.13044491
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.49698462 eV
energy without entropy = -86.47037031 energy(sigma->0) = -86.48811318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
EDDIAG: cpu time 10.2910: real time 10.2976
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 26
RMM-DIIS: cpu time 55.8188: real time 55.8248
ORTHCH: cpu time 2.4402: real time 2.4404
--------------------------------------------
LOOP: cpu time 68.5502: real time 68.5629
eigenvalue-minimisations : 37578
total energy-change (2. order) :-0.1772521E-01 (-0.3232320E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02651103
eigenvalues EBANDS = -4946.14827340
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.51470983 eV
energy without entropy = -86.48819880 energy(sigma->0) = -86.50587282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
EDDIAG: cpu time 10.2359: real time 10.2689
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-DIIS: cpu time 55.5960: real time 55.6299
ORTHCH: cpu time 2.4354: real time 2.4356
--------------------------------------------
LOOP: cpu time 68.2673: real time 68.3344
eigenvalue-minimisations : 37491
total energy-change (2. order) :-0.1766490E-01 (-0.3183150E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02640998
eigenvalues EBANDS = -4946.16603935
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.53237473 eV
energy without entropy = -86.50596475 energy(sigma->0) = -86.52357140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
EDDIAG: cpu time 10.2677: real time 10.2759
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10
RMM-DIIS: cpu time 55.3079: real time 55.3116
ORTHCH: cpu time 2.4599: real time 2.4601
--------------------------------------------
LOOP: cpu time 68.0353: real time 68.0474
eigenvalue-minimisations : 37307
total energy-change (2. order) :-0.1788794E-01 (-0.3164248E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.02631839
eigenvalues EBANDS = -4946.18401888
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55026267 eV
energy without entropy = -86.52394428 energy(sigma->0) = -86.54148987
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215
(the norm of the test charge is 1.0000)
1 -77.8129 2 -77.8129 3 -77.8129 4 -77.8129 5 -77.8129
6 -77.8129 7 -77.8129 8 -77.8129 9 -77.8129 10 -77.8129
11 -77.8129 12 -77.8129 13 -77.8129 14 -77.8129 15 -77.8129
16 -77.8129 17 -70.5881 18 -70.5881 19 -70.5881 20 -70.5881
21 -70.5881 22 -70.5881 23 -70.5881 24 -70.5881 25 -70.5881
26 -70.5881 27 -70.5881 28 -70.5881 29 -70.5881 30 -70.5881
31 -70.5881 32 -70.5881 33 -70.5881 34 -70.5881 35 -70.5881
36 -70.5881 37 -70.5881 38 -70.5881 39 -70.5881 40 -70.5881
41 -70.5881 42 -70.5881 43 -70.5881 44 -70.5881 45 -70.5881
46 -70.5881 47 -70.5881 48 -70.5881
E-fermi : 6.1585 XC(G=0): -10.6559 alpha+bet :-12.3903
spin component 1
k-point 1 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -53.7247 1.00000
4 -53.7245 1.00000
5 -53.7242 1.00000
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160 1.6959 1.00000
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180 5.8540 1.02664
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193 6.2287 0.22225
194 6.2356 0.19882
195 6.2729 0.09287
196 6.2855 0.06471
197 6.3383 -0.01122
198 6.3589 -0.02534
199 6.3707 -0.03038
200 6.3875 -0.03437
201 6.4616 -0.02695
202 6.4746 -0.02397
203 6.5537 -0.00863
204 6.6354 -0.00191
205 6.7158 -0.00029
206 6.7239 -0.00024
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226 13.8224 0.00000
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230 19.2166 0.00000
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232 20.3245 0.00000
k-point 2 : 0.0000 0.4444 0.0000
band No. band energies occupation
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3 -53.7256 1.00000
4 -53.7248 1.00000
5 -53.7236 1.00000
6 -53.7211 1.00000
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11 -53.7058 1.00000
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13 -53.7001 1.00000
14 -53.6944 1.00000
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47 -29.8454 1.00000
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51 -29.8408 1.00000
52 -29.8408 1.00000
53 -29.8390 1.00000
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60 -29.8342 1.00000
61 -29.8215 1.00000
62 -29.8206 1.00000
63 -14.2097 1.00000
64 -14.1276 1.00000
65 -13.8259 1.00000
66 -13.8211 1.00000
67 -13.6162 1.00000
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69 -13.5766 1.00000
70 -13.4952 1.00000
71 -13.4952 1.00000
72 -13.4452 1.00000
73 -13.3143 1.00000
74 -13.2784 1.00000
75 -13.2136 1.00000
76 -13.2004 1.00000
77 -13.1963 1.00000
78 -13.1603 1.00000
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81 -13.0705 1.00000
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105 -1.2242 1.00000
106 -1.1907 1.00000
107 -1.0176 1.00000
108 -1.0176 1.00000
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110 -0.9962 1.00000
111 -0.8157 1.00000
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116 -0.6883 1.00000
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191 5.8870 1.03321
192 5.8919 1.03391
193 5.9352 1.03337
194 5.9947 0.99469
195 6.0306 0.93694
196 6.0403 0.91593
197 6.0562 0.87617
198 6.0963 0.74939
199 6.1165 0.67329
200 6.1508 0.53243
201 6.2325 0.20935
202 6.2522 0.14762
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204 6.3230 0.00437
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212 6.7277 -0.00021
213 6.7515 -0.00011
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k-point 3 : 0.0000 0.3889 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 2
0.045 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.023 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.4798: real time 1.4799
FORLOC: cpu time 0.0097: real time 0.0097
FORNL : cpu time 41.0361: real time 41.0498
FORCOR: cpu time 0.2336: real time 0.2355
FORHAR: cpu time 0.0141: real time 0.0144
OFIELD: cpu time 0.0004: real time 0.0004
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -10.60882
E6 (eV) : -6.3963
E8 (eV) : -4.2125
% E8 : 39.71
FORVDW: cpu time 0.7432: real time 0.7460
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 556.15
direct lattice vectors reciprocal lattice vectors
7.622857940 0.000000000 0.000000000 0.131184394 0.000000000 0.000000000
0.000000000 7.622857940 0.000000000 0.000000000 0.131184394 0.000000000
0.000000000 0.000000000 9.571029410 0.000000000 0.000000000 0.104481969
length of vectors
7.622857940 7.622857940 9.571029410 0.131184394 0.131184394 0.104481969
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.658E+00 0.804E-01 -.157E+01 -.804E-13 0.789E-13 0.000E+00 0.200E-01 -.173E-02 -.811E-02 0.665E+00 -.512E-01 0.134E+01
-.214E+01 -.378E+00 0.533E+01 -.186E-13 0.346E-13 -.604E-13 -.123E-02 0.110E-02 -.158E-02 0.211E+01 0.362E+00 -.506E+01
-.649E+00 0.233E+00 -.106E+01 -.462E-13 0.249E-13 -.711E-14 0.271E-01 -.198E-01 0.169E-01 0.640E+00 -.235E+00 0.855E+00
0.631E-01 -.291E+01 -.251E+01 -.604E-13 0.506E-13 0.728E-13 -.670E-02 0.738E-02 -.732E-03 -.470E-01 0.286E+01 0.268E+01
0.871E+00 -.528E+00 -.906E+00 -.110E-12 0.509E-13 -.568E-13 0.268E-01 -.124E-01 -.873E-02 -.807E+00 0.518E+00 0.735E+00
0.204E+01 -.682E-01 0.533E+01 -.141E-13 0.551E-13 0.195E-13 -.299E-01 0.539E-02 -.406E-02 -.204E+01 0.781E-01 -.505E+01
0.749E+00 -.373E+00 -.102E+01 -.391E-13 0.355E-13 -.711E-14 0.860E-02 -.247E-01 -.176E-01 -.698E+00 0.321E+00 0.812E+00
-.128E+00 -.964E+00 -.900E+00 -.853E-13 0.862E-13 -.142E-13 -.215E-01 0.150E-02 0.149E-01 0.895E-01 0.953E+00 0.110E+01
-.221E+00 -.990E-01 -.116E+01 -.999E-13 -.321E-13 0.284E-13 0.109E-01 -.154E-02 0.105E-01 0.245E+00 0.653E-01 0.953E+00
-.410E+00 0.331E+00 0.254E+01 -.499E-13 0.311E-13 0.302E-13 -.304E-01 -.144E-02 0.335E-02 0.372E+00 -.333E+00 -.232E+01
0.141E+00 -.266E+00 -.168E+01 -.675E-13 0.533E-13 -.568E-13 0.275E-01 -.178E-02 -.985E-03 -.106E+00 0.256E+00 0.143E+01
-.181E-01 0.290E+01 -.199E+01 -.853E-13 0.602E-13 0.000E+00 -.109E-01 0.270E-01 -.221E-01 0.116E-01 -.285E+01 0.216E+01
0.335E+00 0.459E+00 -.836E+00 -.121E-12 0.355E-13 -.284E-13 0.155E-01 -.701E-02 0.129E-01 -.319E+00 -.466E+00 0.641E+00
0.263E+00 0.939E-01 0.235E+01 -.357E-13 0.888E-14 0.266E-13 -.416E-01 0.118E-02 0.194E-02 -.278E+00 -.997E-01 -.216E+01
0.216E-02 0.264E+00 -.152E+01 -.568E-13 0.497E-13 -.355E-13 0.155E-01 0.776E-03 -.951E-03 0.559E-02 -.242E+00 0.130E+01
-.667E-01 0.105E+01 -.439E+00 -.568E-13 0.283E-13 -.284E-13 -.188E-02 -.349E-02 -.120E-01 0.492E-01 -.102E+01 0.629E+00
-.376E+00 -.231E+00 -.106E+03 0.105E-12 0.566E-14 0.109E+03 0.581E-02 0.138E-02 -.654E+01 0.334E+00 0.234E+00 0.440E+01
-.519E+00 0.417E+00 -.104E+03 -.250E-13 -.260E-13 0.109E+03 0.482E-01 0.159E-01 -.636E+01 0.464E+00 -.382E+00 0.202E+01
-.313E+00 -.780E+00 0.105E+03 -.582E-14 -.693E-13 -.109E+03 0.222E-01 -.191E-01 0.633E+01 0.293E+00 0.780E+00 -.334E+01
-.986E+00 -.332E-01 0.112E+03 0.977E-13 -.115E-13 -.109E+03 -.375E-01 -.293E-01 0.654E+01 0.993E+00 0.567E-01 -.982E+01
-.584E+01 0.374E-01 -.103E+03 0.930E-13 -.107E-13 0.109E+03 -.612E-03 -.316E-01 -.654E+01 0.570E+01 0.835E-02 0.150E+01
-.529E-01 0.681E+00 -.112E+03 -.355E-13 -.782E-13 0.109E+03 -.166E-01 0.112E-01 -.634E+01 0.573E-01 -.672E+00 0.968E+01
-.973E-01 -.722E+01 0.105E+03 -.258E-13 -.151E-13 -.109E+03 0.385E-02 -.145E-01 0.634E+01 0.945E-01 0.705E+01 -.273E+01
-.841E+00 -.608E+00 0.103E+03 0.802E-13 -.825E-14 -.109E+03 -.394E-01 0.945E-02 0.658E+01 0.872E+00 0.594E+00 -.178E+01
0.236E+00 -.864E-01 -.106E+03 0.130E-12 -.234E-13 0.109E+03 0.140E-01 -.143E-01 -.656E+01 -.256E+00 0.108E+00 0.381E+01
0.442E+00 -.834E+00 -.104E+03 -.355E-13 -.497E-13 0.109E+03 -.366E-01 -.144E-01 -.636E+01 -.426E+00 0.824E+00 0.208E+01
0.338E+00 -.440E+00 0.106E+03 -.310E-13 -.533E-13 -.109E+03 -.209E-01 -.866E-02 0.634E+01 -.294E+00 0.446E+00 -.416E+01
0.981E+00 -.117E+00 0.106E+03 0.417E-13 -.338E-13 -.109E+03 0.660E-02 0.341E-02 0.657E+01 -.983E+00 0.114E+00 -.469E+01
0.579E+01 -.375E-02 -.104E+03 0.924E-13 0.355E-13 0.109E+03 0.259E-01 0.311E-01 -.655E+01 -.568E+01 -.666E-02 0.230E+01
0.221E-03 0.294E-01 -.107E+03 -.497E-13 0.284E-13 0.109E+03 0.293E-02 -.251E-02 -.634E+01 -.301E-01 -.445E-03 0.476E+01
0.149E+00 -.482E+00 0.105E+03 -.231E-13 -.375E-13 -.109E+03 0.542E-02 -.886E-02 0.633E+01 -.121E+00 0.511E+00 -.318E+01
0.946E+00 -.655E+00 0.104E+03 0.969E-13 0.191E-13 -.109E+03 -.770E-02 -.652E-02 0.654E+01 -.928E+00 0.660E+00 -.205E+01
-.379E-01 0.210E+00 -.105E+03 0.135E-12 -.355E-14 0.109E+03 0.161E-01 0.117E-01 -.654E+01 0.271E-01 -.218E+00 0.342E+01
-.461E+00 -.439E+00 -.105E+03 -.154E-13 -.718E-13 0.109E+03 0.173E-01 0.317E-01 -.633E+01 0.430E+00 0.399E+00 0.273E+01
-.174E+00 0.860E+00 0.106E+03 0.509E-14 -.444E-14 -.109E+03 0.932E-02 -.226E-01 0.633E+01 0.174E+00 -.831E+00 -.399E+01
0.274E+00 0.609E-01 0.105E+03 0.737E-13 0.115E-13 -.109E+03 -.407E-01 0.256E-01 0.654E+01 -.231E+00 -.672E-01 -.342E+01
0.707E+00 -.118E-01 -.105E+03 0.119E-12 -.480E-13 0.109E+03 0.401E-01 0.108E-01 -.655E+01 -.733E+00 -.335E-02 0.368E+01
-.389E-01 -.723E+00 -.105E+03 -.426E-13 -.426E-13 0.109E+03 -.487E-02 0.381E-01 -.634E+01 0.302E-03 0.686E+00 0.343E+01
-.660E-01 0.723E+01 0.104E+03 -.355E-13 -.764E-13 -.109E+03 -.401E-02 -.177E-01 0.637E+01 0.754E-01 -.706E+01 -.203E+01
-.195E+00 0.582E+00 0.105E+03 0.693E-13 -.195E-16 -.109E+03 -.349E-01 -.734E-02 0.654E+01 0.209E+00 -.593E+00 -.273E+01
-.267E-01 0.137E+00 -.105E+03 0.128E-12 0.249E-13 0.109E+03 0.207E-01 0.115E-01 -.652E+01 0.893E-02 -.140E+00 0.350E+01
0.393E+00 0.788E+00 -.105E+03 -.337E-13 -.674E-13 0.109E+03 0.183E-02 0.291E-01 -.635E+01 -.399E+00 -.794E+00 0.252E+01
0.216E+00 0.517E+00 0.106E+03 -.329E-13 0.000E+00 -.109E+03 -.358E-02 -.769E-02 0.632E+01 -.200E+00 -.491E+00 -.378E+01
-.146E+00 0.115E+00 0.106E+03 0.702E-13 -.888E-15 -.109E+03 -.266E-01 -.289E-02 0.656E+01 0.177E+00 -.110E+00 -.428E+01
-.797E+00 -.488E-01 -.105E+03 0.924E-13 -.249E-13 0.109E+03 0.254E-01 0.154E-01 -.657E+01 0.781E+00 0.249E-01 0.350E+01
-.111E+00 -.359E-01 -.106E+03 -.639E-13 -.782E-13 0.109E+03 0.342E-02 0.194E-01 -.632E+01 0.746E-01 0.900E-02 0.443E+01
0.131E+00 0.564E+00 0.105E+03 -.284E-13 0.497E-13 -.109E+03 -.234E-02 0.721E-02 0.635E+01 -.105E+00 -.556E+00 -.307E+01
0.243E+00 0.641E+00 0.104E+03 0.355E-13 0.702E-14 -.109E+03 -.316E-02 -.156E-01 0.653E+01 -.234E+00 -.646E+00 -.268E+01
-----------------------------------------------------------------------------------------------
-.556E-01 -.591E-01 -.115E+00 -.460E-13 -.121E-14 -.568E-13 -.249E-02 0.199E-01 0.153E-01 0.341E-01 0.592E-01 0.977E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.90571 1.90571 4.78551 0.027674 0.026982 -0.232931
1.90571 0.00000 7.17827 -0.031329 -0.015304 0.273525
0.00000 0.00000 0.00000 0.019220 -0.022418 -0.185766
0.00000 1.90571 2.39276 0.009943 -0.047363 0.164375
5.71714 1.90571 4.78551 0.091393 -0.023659 -0.180025
5.71714 0.00000 7.17827 -0.032765 0.014866 0.269150
3.81143 0.00000 0.00000 0.059621 -0.077550 -0.220923
3.81143 1.90571 2.39276 -0.059159 -0.010649 0.214845
1.90571 5.71714 4.78551 0.035300 -0.035623 -0.199531
1.90571 3.81143 7.17827 -0.067731 -0.003550 0.225438
0.00000 3.81143 0.00000 0.063193 -0.012472 -0.246332
0.00000 5.71714 2.39276 -0.016865 0.081870 0.149315
5.71714 5.71714 4.78551 0.031805 -0.014392 -0.181575
5.71714 3.81143 7.17827 -0.055383 -0.005043 0.192717
3.81143 3.81143 0.00000 0.023730 0.022014 -0.218445
3.81143 5.71714 2.39276 -0.018922 0.029913 0.177300
0.00000 1.90571 4.38790 -0.035580 0.003138 0.279037
1.90571 1.90571 6.78065 -0.005849 0.050762 0.226877
1.90571 0.00000 5.18313 0.002270 -0.020096 -0.246331
0.00000 0.00000 7.57589 -0.030772 -0.006154 -0.193826
1.90571 0.00000 9.17341 -0.138639 0.013712 0.357170
0.00000 0.00000 1.99514 -0.011626 0.020462 0.147840
0.00000 1.90571 0.39762 0.001479 -0.184939 -0.245064
1.90571 1.90571 2.79038 -0.007975 -0.005368 -0.310457
3.81143 1.90571 4.38790 -0.006346 0.006889 0.300803
5.71714 1.90571 6.78065 -0.020574 -0.025620 0.234748
5.71714 0.00000 5.18313 0.023432 -0.002879 -0.212065
3.81143 0.00000 7.57589 0.005856 0.000029 -0.309201
5.71714 0.00000 9.17341 0.135118 0.020297 0.321796
3.81143 0.00000 1.99514 -0.026404 0.026043 0.210101
3.81143 1.90571 0.39762 0.034518 0.019466 -0.245885
5.71714 1.90571 2.79038 0.010733 -0.001904 -0.296030
0.00000 5.71714 4.38790 0.005844 0.003597 0.298665
1.90571 5.71714 6.78065 -0.012970 -0.008696 0.233314
1.90571 3.81143 5.18313 0.009948 0.006350 -0.234658
0.00000 3.81143 7.57589 0.003503 0.018937 -0.306366
1.90571 3.81143 9.17341 0.014968 -0.004785 0.270798
0.00000 3.81143 1.99514 -0.042938 0.001160 0.250786
0.00000 5.71714 0.39762 0.005909 0.153600 -0.259953
1.90571 5.71714 2.79038 -0.020339 -0.018581 -0.287953
3.81143 5.71714 4.38790 0.003471 0.007903 0.306844
5.71714 5.71714 6.78065 -0.002993 0.022266 0.265904
5.71714 3.81143 5.18313 0.013606 0.017429 -0.241336
3.81143 3.81143 7.57589 0.004811 0.002321 -0.299833
5.71714 3.81143 9.17341 0.009740 -0.008910 0.298299
3.81143 3.81143 1.99514 -0.032470 -0.007859 0.246510
3.81143 5.71714 0.39762 0.024559 0.015426 -0.240341
5.71714 5.71714 2.79038 0.005985 -0.021619 -0.321328
-----------------------------------------------------------------------------------
total drift: -0.024058 0.019987 -0.001724
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -97.1590826273 eV
energy without entropy= -97.1327642344 energy(sigma->0) = -97.15030983
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2531: real time 0.2531
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 5123.2916: real time 5126.4359
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 36.7 %
volume of typ 2: 9.4 %
total charge
# of ion s p d tot
------------------------------------------
1 1.921 6.550 3.083 11.554
2 1.904 6.551 3.100 11.555
3 2.250 6.550 3.079 11.879
4 1.969 6.550 3.092 11.610
5 1.928 6.550 3.088 11.566
6 1.956 6.551 3.093 11.600
7 1.952 6.551 3.089 11.592
8 1.939 6.550 3.095 11.584
9 1.953 6.551 3.091 11.594
10 1.954 6.551 3.093 11.598
11 1.889 6.550 3.093 11.531
12 1.935 6.551 3.088 11.573
13 1.950 6.551 3.087 11.589
14 1.937 6.551 3.095 11.582
15 1.956 6.551 3.097 11.604
16 1.937 6.551 3.093 11.580
17 1.262 2.650 0.005 3.917
18 1.261 2.639 0.005 3.905
19 1.261 2.636 0.005 3.902
20 1.262 2.646 0.005 3.913
21 1.262 2.648 0.005 3.915
22 1.261 2.632 0.005 3.897
23 1.261 2.636 0.005 3.901
24 1.262 2.654 0.005 3.921
25 1.262 2.646 0.005 3.913
26 1.261 2.640 0.005 3.905
27 1.261 2.642 0.005 3.907
28 1.262 2.651 0.005 3.918
29 1.262 2.654 0.005 3.921
30 1.261 2.641 0.005 3.907
31 1.261 2.634 0.005 3.899
32 1.262 2.650 0.005 3.917
33 1.262 2.652 0.005 3.918
34 1.261 2.638 0.005 3.904
35 1.261 2.639 0.005 3.905
36 1.262 2.654 0.005 3.921
37 1.262 2.653 0.005 3.920
38 1.261 2.634 0.005 3.900
39 1.261 2.635 0.005 3.901
40 1.262 2.650 0.005 3.917
41 1.262 2.652 0.005 3.919
42 1.261 2.635 0.005 3.901
43 1.261 2.641 0.005 3.907
44 1.262 2.650 0.005 3.917
45 1.262 2.653 0.005 3.919
46 1.261 2.635 0.005 3.901
47 1.261 2.640 0.005 3.906
48 1.262 2.649 0.005 3.916
--------------------------------------------------
tot 71.69 189.42 49.61 310.72
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.043 0.017 0.446 0.420
2 -0.021 0.017 0.454 0.450
3 0.001 0.017 0.451 0.469
4 -0.045 0.017 0.465 0.437
5 0.041 0.017 0.447 0.505
6 0.001 0.016 0.446 0.463
7 -0.020 0.016 0.453 0.448
8 -0.020 0.016 0.459 0.454
9 -0.032 0.016 0.449 0.434
10 -0.001 0.017 0.455 0.471
11 -0.005 0.017 0.454 0.466
12 -0.052 0.016 0.457 0.421
13 -0.011 0.016 0.448 0.454
14 -0.030 0.017 0.447 0.433
15 -0.027 0.016 0.466 0.455
16 -0.011 0.016 0.458 0.463
17 0.000 0.079 0.001 0.080
18 -0.000 0.089 0.001 0.089
19 -0.000 0.088 0.001 0.089
20 0.000 0.081 0.001 0.082
21 0.000 0.081 0.001 0.082
22 -0.000 0.085 0.001 0.086
23 0.000 0.084 0.001 0.085
24 0.000 0.076 0.001 0.077
25 0.000 0.078 0.001 0.079
26 -0.000 0.089 0.001 0.090
27 -0.000 0.083 0.001 0.083
28 0.000 0.083 0.001 0.084
29 0.000 0.078 0.001 0.079
30 -0.000 0.077 0.001 0.078
31 -0.000 0.085 0.001 0.085
32 0.000 0.075 0.001 0.076
33 0.000 0.073 0.001 0.074
34 -0.000 0.091 0.001 0.091
35 -0.000 0.086 0.001 0.087
36 0.000 0.080 0.001 0.081
37 0.000 0.077 0.001 0.077
38 0.000 0.083 0.001 0.084
39 -0.000 0.088 0.001 0.088
40 0.000 0.076 0.001 0.077
41 0.000 0.078 0.001 0.079
42 -0.000 0.087 0.001 0.087
43 -0.000 0.083 0.001 0.084
44 0.000 0.079 0.001 0.080
45 0.000 0.079 0.001 0.080
46 -0.000 0.084 0.001 0.085
47 -0.000 0.081 0.001 0.081
48 0.000 0.077 0.001 0.078
--------------------------------------------------
tot -0.27 2.88 7.28 9.88
total amount of memory used by VASP MPI-rank0 170216. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 32231. kBytes
fftplans : 3829. kBytes
grid : 3477. kBytes
one-center: 248. kBytes
wavefun : 100431. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5172.566
User time (sec): 5132.019
System time (sec): 40.547
Elapsed time (sec): 5176.165
Maximum memory used (kb): 280384.
Average memory used (kb): 0.
Minor page faults: 82856
Major page faults: 0
Voluntary context switches: 3444