./iterations/neb0_image02_iter153_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:37:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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
POTCAR: PAW_PBE Si 05Jan2001
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.465 0.248 0.488- 6 1.64 5 1.64
2 0.530 0.483 0.371- 6 1.64 8 1.65
3 0.321 0.365 0.686- 5 1.64 7 1.65
4 0.270 0.620 0.600- 18 0.96 7 1.66
5 0.329 0.240 0.579- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.587 0.341 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.253 0.510 0.723- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.548 0.646 0.366- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.113 0.656- 5 1.49
10 0.211 0.244 0.488- 5 1.49
11 0.651 0.267 0.319- 6 1.48
12 0.684 0.370 0.539- 6 1.49
13 0.107 0.492 0.741- 7 1.48
14 0.322 0.558 0.846- 7 1.49
15 0.416 0.705 0.328- 8 1.49
16 0.652 0.684 0.266- 8 1.49
17 0.588 0.701 0.500- 8 1.50
18 0.341 0.685 0.603- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464857730 0.248244070 0.487715270
0.529585590 0.482973240 0.371437400
0.320956410 0.364518450 0.686080280
0.269576840 0.620336080 0.600363010
0.328694420 0.239959800 0.579490170
0.587029590 0.341163420 0.430218890
0.253483470 0.509917380 0.723309020
0.547659460 0.646417990 0.365627280
0.334783510 0.112600340 0.656051590
0.211022730 0.243622660 0.487996510
0.651380980 0.266515340 0.319443070
0.684167820 0.370480970 0.539295990
0.107267010 0.492079670 0.741242950
0.322486080 0.557677590 0.846450340
0.416098480 0.705292130 0.327895270
0.652404930 0.684119680 0.266306710
0.587721370 0.701315470 0.499549780
0.340909670 0.685283660 0.602584610
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 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 = 2 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 = 0.13E+47 mass= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 38 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46485773 0.24824407 0.48771527
0.52958559 0.48297324 0.37143740
0.32095641 0.36451845 0.68608028
0.26957684 0.62033608 0.60036301
0.32869442 0.23995980 0.57949017
0.58702959 0.34116342 0.43021889
0.25348347 0.50991738 0.72330902
0.54765946 0.64641799 0.36562728
0.33478351 0.11260034 0.65605159
0.21102273 0.24362266 0.48799651
0.65138098 0.26651534 0.31944307
0.68416782 0.37048097 0.53929599
0.10726701 0.49207967 0.74124295
0.32248608 0.55767759 0.84645034
0.41609848 0.70529213 0.32789527
0.65240493 0.68411968 0.26630671
0.58772137 0.70131547 0.49954978
0.34090967 0.68528366 0.60258461
position of ions in cartesian coordinates (Angst):
4.64857730 2.48244070 4.87715270
5.29585590 4.82973240 3.71437400
3.20956410 3.64518450 6.86080280
2.69576840 6.20336080 6.00363010
3.28694420 2.39959800 5.79490170
5.87029590 3.41163420 4.30218890
2.53483470 5.09917380 7.23309020
5.47659460 6.46417990 3.65627280
3.34783510 1.12600340 6.56051590
2.11022730 2.43622660 4.87996510
6.51380980 2.66515340 3.19443070
6.84167820 3.70480970 5.39295990
1.07267010 4.92079670 7.41242950
3.22486080 5.57677590 8.46450340
4.16098480 7.05292130 3.27895270
6.52404930 6.84119680 2.66306710
5.87721370 7.01315470 4.99549780
3.40909670 6.85283660 6.02584610
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4071 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3639214E+03 (-0.1432942E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2661.86383179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84196719
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00362434
eigenvalues EBANDS = -274.10264243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.92138625 eV
energy without entropy = 363.91776191 energy(sigma->0) = 363.92017813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3612025E+03 (-0.3481912E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2661.86383179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84196719
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00950313
eigenvalues EBANDS = -635.31099717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.71891031 eV
energy without entropy = 2.70940717 energy(sigma->0) = 2.71574260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9828834E+02 (-0.9795437E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2661.86383179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84196719
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02078545
eigenvalues EBANDS = -733.61061970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56942991 eV
energy without entropy = -95.59021535 energy(sigma->0) = -95.57635839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4639537E+01 (-0.4628069E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2661.86383179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84196719
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02662782
eigenvalues EBANDS = -738.25599906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20896689 eV
energy without entropy = -100.23559471 energy(sigma->0) = -100.21784283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9093421E-01 (-0.9090245E-01)
number of electron 50.0000128 magnetization
augmentation part 2.6719025 magnetization
Broyden mixing:
rms(total) = 0.22200E+01 rms(broyden)= 0.22190E+01
rms(prec ) = 0.27311E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2661.86383179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84196719
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02619835
eigenvalues EBANDS = -738.34650380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29990111 eV
energy without entropy = -100.32609946 energy(sigma->0) = -100.30863389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8625189E+01 (-0.3097788E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1087866 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2764.86216398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60811700
PAW double counting = 3101.58229388 -3039.99543343
entropy T*S EENTRO = 0.02251511
eigenvalues EBANDS = -631.98264294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67471221 eV
energy without entropy = -91.69722732 energy(sigma->0) = -91.68221724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8136908E+00 (-0.1840808E+00)
number of electron 50.0000105 magnetization
augmentation part 2.0209702 magnetization
Broyden mixing:
rms(total) = 0.48418E+00 rms(broyden)= 0.48411E+00
rms(prec ) = 0.59071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
1.1444 1.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2791.01262086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69598601
PAW double counting = 4724.60651710 -4663.12830854
entropy T*S EENTRO = 0.02092772
eigenvalues EBANDS = -606.99612502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86102145 eV
energy without entropy = -90.88194917 energy(sigma->0) = -90.86799735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3810525E+00 (-0.5580573E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0449035 magnetization
Broyden mixing:
rms(total) = 0.16907E+00 rms(broyden)= 0.16905E+00
rms(prec ) = 0.23026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.2027 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2805.81487163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92310457
PAW double counting = 5430.54836671 -5369.07013693
entropy T*S EENTRO = 0.01998646
eigenvalues EBANDS = -593.03902027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47996895 eV
energy without entropy = -90.49995541 energy(sigma->0) = -90.48663110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8697681E-01 (-0.1372309E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0480922 magnetization
Broyden mixing:
rms(total) = 0.43074E-01 rms(broyden)= 0.43050E-01
rms(prec ) = 0.85757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.3814 1.1063 1.1063 1.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2821.94030520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96351469
PAW double counting = 5741.33150766 -5679.91055618
entropy T*S EENTRO = 0.01953006
eigenvalues EBANDS = -577.80928532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39299214 eV
energy without entropy = -90.41252220 energy(sigma->0) = -90.39950216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5732166E-02 (-0.4905764E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0369797 magnetization
Broyden mixing:
rms(total) = 0.32750E-01 rms(broyden)= 0.32736E-01
rms(prec ) = 0.54866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
2.2683 2.2683 0.9141 1.1184 1.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2830.83005282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33824265
PAW double counting = 5778.14540475 -5716.73913975
entropy T*S EENTRO = 0.01906767
eigenvalues EBANDS = -569.27338463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38725997 eV
energy without entropy = -90.40632764 energy(sigma->0) = -90.39361586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3500867E-02 (-0.7397040E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0394588 magnetization
Broyden mixing:
rms(total) = 0.13843E-01 rms(broyden)= 0.13842E-01
rms(prec ) = 0.32686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
2.6775 1.9219 1.0437 1.1664 1.2353 1.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2831.59294148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27730578
PAW double counting = 5724.64741612 -5663.20759188
entropy T*S EENTRO = 0.01906947
eigenvalues EBANDS = -568.48662100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39076084 eV
energy without entropy = -90.40983031 energy(sigma->0) = -90.39711733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3278874E-02 (-0.7474264E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0438804 magnetization
Broyden mixing:
rms(total) = 0.13472E-01 rms(broyden)= 0.13461E-01
rms(prec ) = 0.23917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
2.6288 2.6288 0.9606 1.1360 1.1360 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2834.05088276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35006391
PAW double counting = 5723.71806860 -5662.26484357
entropy T*S EENTRO = 0.01891140
eigenvalues EBANDS = -566.11795944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39403971 eV
energy without entropy = -90.41295111 energy(sigma->0) = -90.40034351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 925
total energy-change (2. order) :-0.2571126E-02 (-0.1802117E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0424896 magnetization
Broyden mixing:
rms(total) = 0.82892E-02 rms(broyden)= 0.82877E-02
rms(prec ) = 0.15429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6429
3.2937 2.5607 2.0483 0.9267 1.0869 1.0869 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2834.93128367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33578369
PAW double counting = 5703.92383807 -5642.46791478
entropy T*S EENTRO = 0.01883473
eigenvalues EBANDS = -565.22847103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39661084 eV
energy without entropy = -90.41544557 energy(sigma->0) = -90.40288908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3101573E-02 (-0.1395165E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0410000 magnetization
Broyden mixing:
rms(total) = 0.64872E-02 rms(broyden)= 0.64842E-02
rms(prec ) = 0.99288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
4.3210 2.4199 2.4199 1.1377 1.1377 1.0571 0.8917 0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2836.44623964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37577670
PAW double counting = 5715.32802503 -5653.87303836
entropy T*S EENTRO = 0.01871106
eigenvalues EBANDS = -563.75554936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39971241 eV
energy without entropy = -90.41842348 energy(sigma->0) = -90.40594943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2033008E-02 (-0.3845640E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0399475 magnetization
Broyden mixing:
rms(total) = 0.50283E-02 rms(broyden)= 0.50271E-02
rms(prec ) = 0.72934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
5.0986 2.6762 2.3540 1.0558 1.0558 1.4118 1.0656 1.0656 0.9500 0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2836.98982697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39068380
PAW double counting = 5719.96136317 -5658.50902011
entropy T*S EENTRO = 0.01867911
eigenvalues EBANDS = -563.22622656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40174542 eV
energy without entropy = -90.42042453 energy(sigma->0) = -90.40797179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1471274E-02 (-0.8936078E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0421176 magnetization
Broyden mixing:
rms(total) = 0.36308E-02 rms(broyden)= 0.36257E-02
rms(prec ) = 0.50669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8562
5.8974 2.8670 2.6393 1.7767 1.0167 1.0167 1.1349 1.1349 1.1127 0.9437
0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2836.88312142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37308837
PAW double counting = 5713.18053270 -5651.72310879
entropy T*S EENTRO = 0.01870466
eigenvalues EBANDS = -563.32191437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40321669 eV
energy without entropy = -90.42192135 energy(sigma->0) = -90.40945158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8122049E-03 (-0.1562357E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0419711 magnetization
Broyden mixing:
rms(total) = 0.24402E-02 rms(broyden)= 0.24399E-02
rms(prec ) = 0.30706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
6.3605 3.0169 2.4276 2.1758 1.0255 1.0255 1.1438 1.1438 1.0459 0.9169
0.9876 0.9876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2836.96874224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37409567
PAW double counting = 5715.77124753 -5654.31478747
entropy T*S EENTRO = 0.01870106
eigenvalues EBANDS = -563.23714560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40402890 eV
energy without entropy = -90.42272996 energy(sigma->0) = -90.41026259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2600843E-03 (-0.7024994E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0418138 magnetization
Broyden mixing:
rms(total) = 0.10738E-02 rms(broyden)= 0.10730E-02
rms(prec ) = 0.14487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
6.8796 3.3851 2.4184 2.4184 1.6515 1.0452 1.0452 1.1938 1.1938 1.0579
1.0579 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2836.91251768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37034323
PAW double counting = 5715.82136620 -5654.36443319
entropy T*S EENTRO = 0.01868309
eigenvalues EBANDS = -563.29033279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40428898 eV
energy without entropy = -90.42297207 energy(sigma->0) = -90.41051668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1817490E-03 (-0.4659870E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0413047 magnetization
Broyden mixing:
rms(total) = 0.68660E-03 rms(broyden)= 0.68556E-03
rms(prec ) = 0.89306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9333
7.3018 4.0121 2.6385 2.2344 1.5912 1.0435 1.0435 1.1682 1.1682 1.1073
1.1073 0.9530 0.8640 0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2836.95135026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37308523
PAW double counting = 5718.09063399 -5656.63447593
entropy T*S EENTRO = 0.01866486
eigenvalues EBANDS = -563.25363078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40447073 eV
energy without entropy = -90.42313560 energy(sigma->0) = -90.41069235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2169683E-04 (-0.4622951E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0413441 magnetization
Broyden mixing:
rms(total) = 0.57114E-03 rms(broyden)= 0.57104E-03
rms(prec ) = 0.71616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
7.5138 4.0112 2.5974 1.9774 1.9774 1.3178 1.3178 1.0649 1.0649 1.1674
1.1674 0.9997 0.8989 0.8785 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2836.93991727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37236735
PAW double counting = 5717.71377769 -5656.25751233
entropy T*S EENTRO = 0.01867599
eigenvalues EBANDS = -563.26448601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40449243 eV
energy without entropy = -90.42316842 energy(sigma->0) = -90.41071776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.4134353E-04 (-0.7596161E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0414002 magnetization
Broyden mixing:
rms(total) = 0.47294E-03 rms(broyden)= 0.47280E-03
rms(prec ) = 0.60800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9567
7.7031 4.4084 2.6898 2.6898 2.1940 1.5516 1.0483 1.0483 1.0820 1.0820
1.0976 1.0976 0.9355 0.9355 0.8943 0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2836.93415632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37243958
PAW double counting = 5716.89273010 -5655.43656226
entropy T*S EENTRO = 0.01868815
eigenvalues EBANDS = -563.27027517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40453377 eV
energy without entropy = -90.42322192 energy(sigma->0) = -90.41076316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1603024E-04 (-0.3598702E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0414375 magnetization
Broyden mixing:
rms(total) = 0.22989E-03 rms(broyden)= 0.22980E-03
rms(prec ) = 0.28882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9330
7.7687 4.6794 2.7826 2.6892 2.1171 1.7007 1.1157 1.1157 1.0507 1.0507
1.1200 1.1200 0.9854 0.9854 0.8951 0.8951 0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2836.92307685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37189762
PAW double counting = 5716.44609477 -5654.98980128
entropy T*S EENTRO = 0.01868274
eigenvalues EBANDS = -563.28094895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40454980 eV
energy without entropy = -90.42323254 energy(sigma->0) = -90.41077738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2072299E-05 (-0.3468396E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0414375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 867.31745095
-Hartree energ DENC = -2836.91927593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37164019
PAW double counting = 5716.49737099 -5655.04096914
entropy T*S EENTRO = 0.01867642
eigenvalues EBANDS = -563.28459656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40455188 eV
energy without entropy = -90.42322829 energy(sigma->0) = -90.41077735
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6895 2 -79.6959 3 -79.6696 4 -79.6284 5 -93.1206
6 -93.0896 7 -93.0029 8 -92.8105 9 -39.6801 10 -39.6183
11 -39.6300 12 -39.6272 13 -39.6027 14 -39.6454 15 -39.7195
16 -39.7642 17 -39.7978 18 -44.0330
E-fermi : -5.7893 XC(G=0): -2.6632 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2102 2.00000
2 -24.0090 2.00000
3 -23.6856 2.00000
4 -23.3584 2.00000
5 -14.0771 2.00000
6 -13.3891 2.00000
7 -12.6212 2.00000
8 -11.6003 2.00000
9 -10.5545 2.00000
10 -9.7676 2.00000
11 -9.4534 2.00000
12 -9.3163 2.00000
13 -8.9981 2.00000
14 -8.6126 2.00000
15 -8.4828 2.00000
16 -8.1869 2.00000
17 -7.9030 2.00000
18 -7.6495 2.00000
19 -7.1183 2.00000
20 -6.8461 2.00000
21 -6.6982 2.00000
22 -6.5337 2.00000
23 -6.4545 2.00003
24 -6.1571 2.02598
25 -5.9461 1.97145
26 -0.0367 0.00000
27 0.0866 0.00000
28 0.5424 0.00000
29 0.6055 0.00000
30 0.7059 0.00000
31 1.1235 0.00000
32 1.4060 0.00000
33 1.5250 0.00000
34 1.5606 0.00000
35 1.7199 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2108 2.00000
2 -24.0095 2.00000
3 -23.6860 2.00000
4 -23.3590 2.00000
5 -14.0773 2.00000
6 -13.3895 2.00000
7 -12.6217 2.00000
8 -11.6006 2.00000
9 -10.5540 2.00000
10 -9.7676 2.00000
11 -9.4560 2.00000
12 -9.3166 2.00000
13 -8.9979 2.00000
14 -8.6131 2.00000
15 -8.4828 2.00000
16 -8.1865 2.00000
17 -7.9039 2.00000
18 -7.6500 2.00000
19 -7.1212 2.00000
20 -6.8473 2.00000
21 -6.6992 2.00000
22 -6.5340 2.00000
23 -6.4572 2.00002
24 -6.1511 2.02817
25 -5.9519 1.98660
26 0.0451 0.00000
27 0.1244 0.00000
28 0.5341 0.00000
29 0.6502 0.00000
30 0.7530 0.00000
31 0.8917 0.00000
32 1.2715 0.00000
33 1.4456 0.00000
34 1.6676 0.00000
35 1.7289 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2107 2.00000
2 -24.0094 2.00000
3 -23.6861 2.00000
4 -23.3590 2.00000
5 -14.0769 2.00000
6 -13.3892 2.00000
7 -12.6232 2.00000
8 -11.6009 2.00000
9 -10.5516 2.00000
10 -9.7679 2.00000
11 -9.4542 2.00000
12 -9.3193 2.00000
13 -8.9981 2.00000
14 -8.6122 2.00000
15 -8.4850 2.00000
16 -8.1889 2.00000
17 -7.9055 2.00000
18 -7.6485 2.00000
19 -7.1182 2.00000
20 -6.8465 2.00000
21 -6.6982 2.00000
22 -6.5389 2.00000
23 -6.4528 2.00003
24 -6.1575 2.02581
25 -5.9419 1.95971
26 -0.0152 0.00000
27 0.1127 0.00000
28 0.5122 0.00000
29 0.6198 0.00000
30 0.9018 0.00000
31 1.0024 0.00000
32 1.0728 0.00000
33 1.4899 0.00000
34 1.6065 0.00000
35 1.6619 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2106 2.00000
2 -24.0096 2.00000
3 -23.6860 2.00000
4 -23.3589 2.00000
5 -14.0774 2.00000
6 -13.3892 2.00000
7 -12.6218 2.00000
8 -11.6009 2.00000
9 -10.5543 2.00000
10 -9.7683 2.00000
11 -9.4543 2.00000
12 -9.3172 2.00000
13 -8.9979 2.00000
14 -8.6125 2.00000
15 -8.4832 2.00000
16 -8.1877 2.00000
17 -7.9040 2.00000
18 -7.6503 2.00000
19 -7.1204 2.00000
20 -6.8443 2.00000
21 -6.6988 2.00000
22 -6.5342 2.00000
23 -6.4569 2.00002
24 -6.1579 2.02569
25 -5.9471 1.97413
26 0.0346 0.00000
27 0.1312 0.00000
28 0.5086 0.00000
29 0.6234 0.00000
30 0.7337 0.00000
31 1.0223 0.00000
32 1.1995 0.00000
33 1.4655 0.00000
34 1.6049 0.00000
35 1.6568 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2107 2.00000
2 -24.0095 2.00000
3 -23.6861 2.00000
4 -23.3589 2.00000
5 -14.0769 2.00000
6 -13.3892 2.00000
7 -12.6233 2.00000
8 -11.6006 2.00000
9 -10.5510 2.00000
10 -9.7675 2.00000
11 -9.4562 2.00000
12 -9.3189 2.00000
13 -8.9973 2.00000
14 -8.6122 2.00000
15 -8.4846 2.00000
16 -8.1882 2.00000
17 -7.9058 2.00000
18 -7.6481 2.00000
19 -7.1203 2.00000
20 -6.8470 2.00000
21 -6.6980 2.00000
22 -6.5385 2.00000
23 -6.4546 2.00003
24 -6.1508 2.02830
25 -5.9468 1.97358
26 0.0498 0.00000
27 0.1340 0.00000
28 0.5613 0.00000
29 0.6832 0.00000
30 0.8111 0.00000
31 0.9947 0.00000
32 1.1676 0.00000
33 1.3044 0.00000
34 1.4979 0.00000
35 1.6434 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2107 2.00000
2 -24.0094 2.00000
3 -23.6860 2.00000
4 -23.3590 2.00000
5 -14.0770 2.00000
6 -13.3890 2.00000
7 -12.6233 2.00000
8 -11.6010 2.00000
9 -10.5512 2.00000
10 -9.7682 2.00000
11 -9.4545 2.00000
12 -9.3197 2.00000
13 -8.9971 2.00000
14 -8.6116 2.00000
15 -8.4850 2.00000
16 -8.1893 2.00000
17 -7.9060 2.00000
18 -7.6482 2.00000
19 -7.1195 2.00000
20 -6.8440 2.00000
21 -6.6976 2.00000
22 -6.5388 2.00000
23 -6.4547 2.00003
24 -6.1578 2.02572
25 -5.9419 1.95975
26 0.0249 0.00000
27 0.1555 0.00000
28 0.5318 0.00000
29 0.6554 0.00000
30 0.8170 0.00000
31 1.0295 0.00000
32 1.1485 0.00000
33 1.3067 0.00000
34 1.5245 0.00000
35 1.6619 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2106 2.00000
2 -24.0094 2.00000
3 -23.6860 2.00000
4 -23.3591 2.00000
5 -14.0774 2.00000
6 -13.3893 2.00000
7 -12.6219 2.00000
8 -11.6007 2.00000
9 -10.5536 2.00000
10 -9.7679 2.00000
11 -9.4562 2.00000
12 -9.3169 2.00000
13 -8.9971 2.00000
14 -8.6122 2.00000
15 -8.4827 2.00000
16 -8.1870 2.00000
17 -7.9042 2.00000
18 -7.6503 2.00000
19 -7.1225 2.00000
20 -6.8449 2.00000
21 -6.6988 2.00000
22 -6.5342 2.00000
23 -6.4586 2.00002
24 -6.1512 2.02817
25 -5.9518 1.98614
26 0.0681 0.00000
27 0.1838 0.00000
28 0.5766 0.00000
29 0.6492 0.00000
30 0.7896 0.00000
31 0.9719 0.00000
32 1.2263 0.00000
33 1.3181 0.00000
34 1.4460 0.00000
35 1.6643 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2102 2.00000
2 -24.0091 2.00000
3 -23.6856 2.00000
4 -23.3586 2.00000
5 -14.0768 2.00000
6 -13.3889 2.00000
7 -12.6231 2.00000
8 -11.6004 2.00000
9 -10.5502 2.00000
10 -9.7675 2.00000
11 -9.4562 2.00000
12 -9.3191 2.00000
13 -8.9961 2.00000
14 -8.6111 2.00000
15 -8.4841 2.00000
16 -8.1881 2.00000
17 -7.9058 2.00000
18 -7.6475 2.00000
19 -7.1210 2.00000
20 -6.8441 2.00000
21 -6.6969 2.00000
22 -6.5384 2.00000
23 -6.4558 2.00003
24 -6.1502 2.02852
25 -5.9463 1.97206
26 0.0884 0.00000
27 0.1721 0.00000
28 0.5448 0.00000
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30 0.9100 0.00000
31 1.0958 0.00000
32 1.1513 0.00000
33 1.2984 0.00000
34 1.4098 0.00000
35 1.5900 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.762 -0.041 -0.016 0.006 0.052 0.020 -0.007
-16.762 20.568 0.052 0.021 -0.007 -0.066 -0.026 0.009
-0.041 0.052 -10.252 0.021 -0.043 12.664 -0.028 0.057
-0.016 0.021 0.021 -10.259 0.067 -0.028 12.674 -0.089
0.006 -0.007 -0.043 0.067 -10.334 0.057 -0.089 12.774
0.052 -0.066 12.664 -0.028 0.057 -15.563 0.037 -0.077
0.020 -0.026 -0.028 12.674 -0.089 0.037 -15.576 0.120
-0.007 0.009 0.057 -0.089 12.774 -0.077 0.120 -15.711
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.143 0.055 -0.020 0.057 0.022 -0.008
0.575 0.139 0.133 0.053 -0.019 0.026 0.010 -0.004
0.143 0.133 2.278 -0.042 0.085 0.285 -0.028 0.058
0.055 0.053 -0.042 2.302 -0.133 -0.028 0.297 -0.091
-0.020 -0.019 0.085 -0.133 2.443 0.058 -0.092 0.398
0.057 0.026 0.285 -0.028 0.058 0.040 -0.008 0.017
0.022 0.010 -0.028 0.297 -0.092 -0.008 0.044 -0.026
-0.008 -0.004 0.058 -0.091 0.398 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.54108 960.66433 -61.80790 -16.63239 -125.67174 -594.47127
Hartree 722.58418 1378.80710 735.54452 -44.56096 -75.59088 -430.54810
E(xc) -204.22681 -203.44692 -204.38308 0.16845 -0.11463 -0.28034
Local -1272.18023 -2889.70959 -1268.09140 73.43028 196.46815 1013.78650
n-local 16.93198 16.79514 15.72886 0.37179 -0.29320 -0.37717
augment 7.30011 6.26463 8.17104 -0.79313 0.24481 0.39143
Kinetic 750.58289 720.17291 764.14864 -12.07042 5.09660 11.47050
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0158964 -2.9193375 -3.1562536 -0.0863917 0.1391215 -0.0284619
in kB -4.8320008 -4.6772963 -5.0568779 -0.1384148 0.2228973 -0.0456010
external PRESSURE = -4.8553917 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.422E+02 0.174E+03 0.522E+02 0.446E+02 -.191E+03 -.588E+02 -.239E+01 0.168E+02 0.672E+01 -.835E-04 -.567E-04 0.466E-03
-.198E+02 -.402E+02 0.129E+03 0.471E+01 0.356E+02 -.140E+03 0.151E+02 0.457E+01 0.107E+02 0.638E-03 0.269E-03 0.308E-03
0.168E+02 0.617E+02 -.155E+03 -.531E+01 -.653E+02 0.169E+03 -.115E+02 0.364E+01 -.140E+02 -.564E-04 -.392E-03 0.174E-03
0.105E+03 -.141E+03 0.500E+02 -.133E+03 0.135E+03 -.745E+02 0.277E+02 0.547E+01 0.247E+02 -.376E-03 0.508E-03 0.156E-03
0.102E+03 0.140E+03 -.487E+01 -.105E+03 -.143E+03 0.445E+01 0.283E+01 0.233E+01 0.308E+00 -.378E-03 -.127E-03 0.516E-03
-.159E+03 0.603E+02 0.305E+02 0.163E+03 -.609E+02 -.305E+02 -.395E+01 0.526E+00 0.367E-01 0.812E-03 -.103E-02 0.486E-03
0.865E+02 -.462E+02 -.141E+03 -.882E+02 0.479E+02 0.143E+03 0.175E+01 -.151E+01 -.281E+01 -.628E-04 0.184E-03 -.129E-03
-.445E+02 -.143E+03 0.474E+02 0.445E+02 0.146E+03 -.477E+02 -.146E+00 -.321E+01 0.282E+00 0.122E-03 0.153E-02 0.253E-04
0.664E+01 0.441E+02 -.242E+02 -.651E+01 -.468E+02 0.258E+02 -.131E+00 0.272E+01 -.164E+01 -.495E-04 -.470E-04 0.406E-04
0.442E+02 0.157E+02 0.270E+02 -.467E+02 -.156E+02 -.289E+02 0.247E+01 -.754E-01 0.195E+01 -.222E-04 -.361E-04 0.937E-04
-.313E+02 0.269E+02 0.354E+02 0.327E+02 -.285E+02 -.379E+02 -.140E+01 0.161E+01 0.241E+01 0.551E-04 -.919E-04 -.708E-05
-.442E+02 -.213E+00 -.277E+02 0.462E+02 0.811E+00 0.301E+02 -.206E+01 -.608E+00 -.230E+01 0.565E-04 -.380E-04 0.592E-04
0.487E+02 -.495E-01 -.187E+02 -.519E+02 -.342E+00 0.191E+02 0.316E+01 0.363E+00 -.385E+00 -.969E-05 0.438E-05 0.198E-04
-.101E+02 -.183E+02 -.455E+02 0.116E+02 0.193E+02 0.481E+02 -.145E+01 -.989E+00 -.261E+01 -.175E-04 0.358E-04 0.129E-04
0.252E+02 -.284E+02 0.224E+02 -.280E+02 0.297E+02 -.233E+02 0.279E+01 -.121E+01 0.792E+00 0.425E-04 0.955E-04 0.290E-04
-.294E+02 -.208E+02 0.287E+02 0.315E+02 0.216E+02 -.308E+02 -.218E+01 -.795E+00 0.207E+01 -.197E-04 0.893E-04 -.207E-05
-.220E+02 -.286E+02 -.244E+02 0.228E+02 0.297E+02 0.271E+02 -.845E+00 -.112E+01 -.266E+01 -.354E-04 0.843E-04 0.483E-05
-.562E+02 -.794E+02 -.496E+01 0.625E+02 0.853E+02 0.500E+01 -.615E+01 -.582E+01 0.146E-01 -.237E-03 -.123E-03 0.287E-04
-----------------------------------------------------------------------------------------------
-.236E+02 -.227E+02 -.235E+02 0.107E-12 -.114E-12 -.124E-13 0.236E+02 0.227E+02 0.236E+02 0.379E-03 0.865E-03 0.228E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64858 2.48244 4.87715 -0.016975 0.044458 0.048120
5.29586 4.82973 3.71437 0.027897 0.008829 -0.020541
3.20956 3.64518 6.86080 0.034244 -0.017723 -0.022587
2.69577 6.20336 6.00363 -0.238659 -0.252772 0.117020
3.28694 2.39960 5.79490 0.015758 -0.009003 -0.113552
5.87030 3.41163 4.30219 0.056398 -0.041630 0.007696
2.53483 5.09917 7.23309 0.048687 0.187282 -0.086815
5.47659 6.46418 3.65627 -0.093535 0.104011 0.028613
3.34784 1.12600 6.56052 0.001901 0.025488 0.014068
2.11023 2.43623 4.87997 -0.004361 -0.005556 0.029961
6.51381 2.66515 3.19443 -0.006659 -0.056362 -0.037585
6.84168 3.70481 5.39296 -0.000796 -0.011351 0.060551
1.07267 4.92080 7.41243 -0.020550 -0.029188 0.008355
3.22486 5.57678 8.46450 -0.027847 0.008685 -0.012513
4.16098 7.05292 3.27895 0.035610 0.026490 -0.040638
6.52405 6.84120 2.66307 -0.011918 -0.013131 -0.007355
5.87721 7.01315 4.99550 -0.017975 -0.071998 -0.022162
3.40910 6.85284 6.02585 0.218781 0.103470 0.049364
-----------------------------------------------------------------------------------
total drift: 0.015227 0.012885 0.025240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4045518755 eV
energy without entropy= -90.4232282938 energy(sigma->0) = -90.41077735
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.234 2.975 0.005 4.215
3 1.236 2.974 0.005 4.215
4 1.244 2.948 0.010 4.202
5 0.671 0.956 0.306 1.933
6 0.671 0.961 0.311 1.943
7 0.674 0.958 0.297 1.929
8 0.686 0.979 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.572
User time (sec): 160.672
System time (sec): 0.900
Elapsed time (sec): 161.763
Maximum memory used (kb): 887256.
Average memory used (kb): N/A
Minor page faults: 135240
Major page faults: 0
Voluntary context switches: 3721