iterations/neb0_image01_iter292_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 10:07:56
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 0.460 0.260 0.481- 5 1.63 6 1.64
2 0.551 0.480 0.353- 6 1.64 8 1.65
3 0.323 0.365 0.688- 5 1.64 7 1.65
4 0.277 0.626 0.615- 18 0.97 7 1.65
5 0.327 0.247 0.575- 9 1.49 10 1.49 1 1.63 3 1.64
6 0.593 0.340 0.427- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.255 0.510 0.730- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.116 0.645- 5 1.49
10 0.207 0.255 0.488- 5 1.49
11 0.660 0.253 0.328- 6 1.48
12 0.682 0.372 0.542- 6 1.49
13 0.108 0.493 0.741- 7 1.48
14 0.318 0.551 0.857- 7 1.49
15 0.411 0.687 0.302- 8 1.49
16 0.654 0.704 0.282- 8 1.49
17 0.550 0.691 0.501- 8 1.50
18 0.359 0.678 0.618- 4 0.97
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)
0.460363850 0.259808800 0.481019000
0.550526930 0.479670150 0.352627150
0.322659780 0.365446030 0.687762980
0.277301320 0.626112680 0.614830190
0.327340570 0.246772320 0.575165260
0.592842770 0.340045360 0.427228900
0.254527200 0.509937300 0.729739010
0.541086560 0.643908590 0.358850440
0.334769180 0.116043240 0.645273810
0.207358060 0.255315540 0.487701020
0.659718860 0.253084480 0.327828690
0.681975060 0.371695710 0.542138900
0.107763310 0.492599450 0.740981840
0.318015900 0.551432380 0.857488320
0.410997990 0.687397620 0.301551250
0.653657600 0.704244840 0.281837750
0.550086730 0.690650970 0.501180570
0.359094250 0.678352110 0.617852800
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)
0.46036385 0.25980880 0.48101900
0.55052693 0.47967015 0.35262715
0.32265978 0.36544603 0.68776298
0.27730132 0.62611268 0.61483019
0.32734057 0.24677232 0.57516526
0.59284277 0.34004536 0.42722890
0.25452720 0.50993730 0.72973901
0.54108656 0.64390859 0.35885044
0.33476918 0.11604324 0.64527381
0.20735806 0.25531554 0.48770102
0.65971886 0.25308448 0.32782869
0.68197506 0.37169571 0.54213890
0.10776331 0.49259945 0.74098184
0.31801590 0.55143238 0.85748832
0.41099799 0.68739762 0.30155125
0.65365760 0.70424484 0.28183775
0.55008673 0.69065097 0.50118057
0.35909425 0.67835211 0.61785280
position of ions in cartesian coordinates (Angst):
4.60363850 2.59808800 4.81019000
5.50526930 4.79670150 3.52627150
3.22659780 3.65446030 6.87762980
2.77301320 6.26112680 6.14830190
3.27340570 2.46772320 5.75165260
5.92842770 3.40045360 4.27228900
2.54527200 5.09937300 7.29739010
5.41086560 6.43908590 3.58850440
3.34769180 1.16043240 6.45273810
2.07358060 2.55315540 4.87701020
6.59718860 2.53084480 3.27828690
6.81975060 3.71695710 5.42138900
1.07763310 4.92599450 7.40981840
3.18015900 5.51432380 8.57488320
4.10997990 6.87397620 3.01551250
6.53657600 7.04244840 2.81837750
5.50086730 6.90650970 5.01180570
3.59094250 6.78352110 6.17852800
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1354
Maximum index for augmentation-charges 4069 (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) : 0.3635144E+03 (-0.1433372E+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 = 851.49527178
-Hartree energ DENC = -2645.25618813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89187603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01033206
eigenvalues EBANDS = -275.35170463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.51440511 eV
energy without entropy = 363.50407305 energy(sigma->0) = 363.51096109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3603807E+03 (-0.3480804E+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 = 851.49527178
-Hartree energ DENC = -2645.25618813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89187603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145666
eigenvalues EBANDS = -635.72354051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.13369383 eV
energy without entropy = 3.13223717 energy(sigma->0) = 3.13320828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9872647E+02 (-0.9838649E+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 = 851.49527178
-Hartree energ DENC = -2645.25618813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89187603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02106613
eigenvalues EBANDS = -734.46961777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59277396 eV
energy without entropy = -95.61384009 energy(sigma->0) = -95.59979601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4665301E+01 (-0.4652620E+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 = 851.49527178
-Hartree energ DENC = -2645.25618813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89187603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03113274
eigenvalues EBANDS = -739.14498533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25807491 eV
energy without entropy = -100.28920765 energy(sigma->0) = -100.26845249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8892261E-01 (-0.8888043E-01)
number of electron 50.0000140 magnetization
augmentation part 2.6717951 magnetization
Broyden mixing:
rms(total) = 0.22271E+01 rms(broyden)= 0.22261E+01
rms(prec ) = 0.27369E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2645.25618813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89187603
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03067416
eigenvalues EBANDS = -739.23344936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34699752 eV
energy without entropy = -100.37767168 energy(sigma->0) = -100.35722224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8636000E+01 (-0.3090688E+01)
number of electron 50.0000122 magnetization
augmentation part 2.1101123 magnetization
Broyden mixing:
rms(total) = 0.11731E+01 rms(broyden)= 0.11727E+01
rms(prec ) = 0.13061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2748.39183275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66352078
PAW double counting = 3112.86366760 -3051.28170617
entropy T*S EENTRO = 0.01860129
eigenvalues EBANDS = -632.71367101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71099727 eV
energy without entropy = -91.72959856 energy(sigma->0) = -91.71719770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8181878E+00 (-0.1851378E+00)
number of electron 50.0000119 magnetization
augmentation part 2.0226191 magnetization
Broyden mixing:
rms(total) = 0.48392E+00 rms(broyden)= 0.48385E+00
rms(prec ) = 0.58995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
1.1404 1.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2774.80357267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76687574
PAW double counting = 4754.11774881 -4692.65054303
entropy T*S EENTRO = 0.01783552
eigenvalues EBANDS = -607.47157677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89280943 eV
energy without entropy = -90.91064494 energy(sigma->0) = -90.89875460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3802768E+00 (-0.5553458E-01)
number of electron 50.0000120 magnetization
augmentation part 2.0459261 magnetization
Broyden mixing:
rms(total) = 0.16872E+00 rms(broyden)= 0.16871E+00
rms(prec ) = 0.22909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.2087 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2789.74443910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00282915
PAW double counting = 5469.85813825 -5408.39354685
entropy T*S EENTRO = 0.01738170
eigenvalues EBANDS = -593.38331877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51253264 eV
energy without entropy = -90.52991434 energy(sigma->0) = -90.51832654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8606372E-01 (-0.1364794E-01)
number of electron 50.0000120 magnetization
augmentation part 2.0493155 magnetization
Broyden mixing:
rms(total) = 0.42797E-01 rms(broyden)= 0.42774E-01
rms(prec ) = 0.85091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
2.3734 1.1094 1.1094 1.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2805.80668935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04048494
PAW double counting = 5785.39665964 -5723.98821601
entropy T*S EENTRO = 0.01701447
eigenvalues EBANDS = -578.21614560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42646893 eV
energy without entropy = -90.44348340 energy(sigma->0) = -90.43214042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.5368455E-02 (-0.4637978E-02)
number of electron 50.0000119 magnetization
augmentation part 2.0382252 magnetization
Broyden mixing:
rms(total) = 0.31898E-01 rms(broyden)= 0.31884E-01
rms(prec ) = 0.54210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
2.2811 2.2811 0.9099 1.1177 1.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2814.56039013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40886606
PAW double counting = 5822.23931403 -5760.84459070
entropy T*S EENTRO = 0.01690902
eigenvalues EBANDS = -569.81163174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42110047 eV
energy without entropy = -90.43800949 energy(sigma->0) = -90.42673681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3699146E-02 (-0.6773381E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0404277 magnetization
Broyden mixing:
rms(total) = 0.14152E-01 rms(broyden)= 0.14151E-01
rms(prec ) = 0.32723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
2.6752 1.9428 1.0355 1.1623 1.2364 1.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2815.53396525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35931680
PAW double counting = 5770.11785809 -5708.69012043
entropy T*S EENTRO = 0.01664046
eigenvalues EBANDS = -568.82495228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42479962 eV
energy without entropy = -90.44144008 energy(sigma->0) = -90.43034644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3523974E-02 (-0.7557166E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0451972 magnetization
Broyden mixing:
rms(total) = 0.13447E-01 rms(broyden)= 0.13436E-01
rms(prec ) = 0.23609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
2.6162 2.6162 0.9519 1.1271 1.1271 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2817.92160591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42756571
PAW double counting = 5767.43551643 -5705.99387594
entropy T*S EENTRO = 0.01630651
eigenvalues EBANDS = -566.52265337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42832359 eV
energy without entropy = -90.44463010 energy(sigma->0) = -90.43375909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2585479E-02 (-0.1777622E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0435737 magnetization
Broyden mixing:
rms(total) = 0.76367E-02 rms(broyden)= 0.76353E-02
rms(prec ) = 0.14766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
3.3222 2.5355 2.0696 0.9323 1.0905 1.0905 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2818.83862616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41709144
PAW double counting = 5749.13417167 -5687.69081162
entropy T*S EENTRO = 0.01639003
eigenvalues EBANDS = -565.59954741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43090907 eV
energy without entropy = -90.44729910 energy(sigma->0) = -90.43637241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3129365E-02 (-0.1326976E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0423253 magnetization
Broyden mixing:
rms(total) = 0.59257E-02 rms(broyden)= 0.59229E-02
rms(prec ) = 0.93072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
4.4455 2.4808 2.3364 1.1359 1.1359 1.0566 0.9057 0.9769 0.9769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2820.27327881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45174409
PAW double counting = 5758.85925940 -5697.41629772
entropy T*S EENTRO = 0.01632381
eigenvalues EBANDS = -564.20221219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43403844 eV
energy without entropy = -90.45036225 energy(sigma->0) = -90.43947971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2037998E-02 (-0.3489283E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0413245 magnetization
Broyden mixing:
rms(total) = 0.45740E-02 rms(broyden)= 0.45730E-02
rms(prec ) = 0.67783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7970
5.2824 2.6636 2.3702 1.5184 1.0705 1.0705 1.0767 1.0767 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2820.77718558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46502629
PAW double counting = 5763.48649704 -5702.04657663
entropy T*S EENTRO = 0.01624049
eigenvalues EBANDS = -563.71050102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43607643 eV
energy without entropy = -90.45231693 energy(sigma->0) = -90.44148993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1619706E-02 (-0.8871305E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0433350 magnetization
Broyden mixing:
rms(total) = 0.37976E-02 rms(broyden)= 0.37933E-02
rms(prec ) = 0.51729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8952
6.1012 3.0553 2.5909 1.8428 1.0238 1.0238 1.1431 1.1431 1.1124 0.9362
0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2820.70273840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44932016
PAW double counting = 5758.09926176 -5696.65487703
entropy T*S EENTRO = 0.01617944
eigenvalues EBANDS = -563.77526506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43769614 eV
energy without entropy = -90.45387558 energy(sigma->0) = -90.44308929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7044689E-03 (-0.1517950E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0432530 magnetization
Broyden mixing:
rms(total) = 0.24465E-02 rms(broyden)= 0.24462E-02
rms(prec ) = 0.30862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8654
6.4922 3.1011 2.5311 2.0807 1.0283 1.0283 1.1467 1.1467 1.0726 0.8976
0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2820.75935806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44915909
PAW double counting = 5760.29375556 -5698.84969214
entropy T*S EENTRO = 0.01622363
eigenvalues EBANDS = -563.71891166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43840061 eV
energy without entropy = -90.45462424 energy(sigma->0) = -90.44380849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2127561E-03 (-0.8343565E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0429995 magnetization
Broyden mixing:
rms(total) = 0.98168E-03 rms(broyden)= 0.98039E-03
rms(prec ) = 0.13333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
6.8810 3.3527 2.4665 2.4665 1.5752 1.0504 1.0504 1.1702 1.1702 1.0417
1.0417 0.8782 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2820.72501713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44709140
PAW double counting = 5760.52798828 -5699.08375345
entropy T*S EENTRO = 0.01622885
eigenvalues EBANDS = -563.75157429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43861336 eV
energy without entropy = -90.45484222 energy(sigma->0) = -90.44402298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) :-0.1836892E-03 (-0.3544666E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0426429 magnetization
Broyden mixing:
rms(total) = 0.49160E-03 rms(broyden)= 0.49079E-03
rms(prec ) = 0.67030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
7.2875 4.0753 2.6757 2.2660 1.7374 1.0276 1.0276 1.1098 1.1098 1.0875
1.0875 0.9573 0.8522 0.8522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2820.73586456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44811842
PAW double counting = 5762.02166576 -5700.57793250
entropy T*S EENTRO = 0.01622326
eigenvalues EBANDS = -563.74143043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43879705 eV
energy without entropy = -90.45502032 energy(sigma->0) = -90.44420481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2909454E-04 (-0.4935994E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0425756 magnetization
Broyden mixing:
rms(total) = 0.65076E-03 rms(broyden)= 0.65065E-03
rms(prec ) = 0.80618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9195
7.4693 4.0804 2.5884 2.0202 1.9334 1.0705 1.0705 1.2574 1.2574 1.2003
1.2003 1.0375 0.8731 0.8731 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2820.74299648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44869167
PAW double counting = 5762.32159899 -5700.87798313
entropy T*S EENTRO = 0.01622978
eigenvalues EBANDS = -563.73478995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43882615 eV
energy without entropy = -90.45505593 energy(sigma->0) = -90.44423607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.3631236E-04 (-0.6523383E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0426064 magnetization
Broyden mixing:
rms(total) = 0.51755E-03 rms(broyden)= 0.51744E-03
rms(prec ) = 0.65878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9616
7.6279 4.5973 2.7690 2.7043 2.1163 1.4750 1.0358 1.0358 1.1078 1.1078
1.1154 1.1154 0.9218 0.9218 0.8794 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2820.73528721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44854002
PAW double counting = 5761.29082626 -5699.84729673
entropy T*S EENTRO = 0.01623054
eigenvalues EBANDS = -563.74229832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43886246 eV
energy without entropy = -90.45509300 energy(sigma->0) = -90.44427264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1483721E-04 (-0.3916307E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0426519 magnetization
Broyden mixing:
rms(total) = 0.25018E-03 rms(broyden)= 0.25006E-03
rms(prec ) = 0.31593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9291
7.7136 4.6343 2.7398 2.7398 2.0458 1.7829 1.1008 1.1008 1.0637 1.0637
1.1268 1.1268 0.9925 0.9925 0.8923 0.8923 0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2820.72569739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44807360
PAW double counting = 5760.94987759 -5699.50625335
entropy T*S EENTRO = 0.01622353
eigenvalues EBANDS = -563.75152426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43887730 eV
energy without entropy = -90.45510083 energy(sigma->0) = -90.44428514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2061307E-05 (-0.3659034E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0426519 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.49527178
-Hartree energ DENC = -2820.72069115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44770929
PAW double counting = 5760.92611046 -5699.48240325
entropy T*S EENTRO = 0.01621986
eigenvalues EBANDS = -563.75624754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43887936 eV
energy without entropy = -90.45509922 energy(sigma->0) = -90.44428598
--------------------------------------------------------------------------------------------------------
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 -79.6710 2 -79.7034 3 -79.6458 4 -79.6639 5 -93.0551
6 -93.0921 7 -92.9861 8 -92.8539 9 -39.6195 10 -39.5982
11 -39.6473 12 -39.6319 13 -39.6544 14 -39.6573 15 -39.7645
16 -39.7734 17 -39.9026 18 -43.9559
E-fermi : -5.8041 XC(G=0): -2.6552 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2286 2.00000
2 -24.0227 2.00000
3 -23.6848 2.00000
4 -23.3427 2.00000
5 -14.1026 2.00000
6 -13.3739 2.00000
7 -12.6514 2.00000
8 -11.5928 2.00000
9 -10.5794 2.00000
10 -9.7560 2.00000
11 -9.4616 2.00000
12 -9.2880 2.00000
13 -9.0461 2.00000
14 -8.6134 2.00000
15 -8.4760 2.00000
16 -8.2050 2.00000
17 -7.9015 2.00000
18 -7.6991 2.00000
19 -7.1820 2.00000
20 -6.8291 2.00000
21 -6.7044 2.00000
22 -6.5666 2.00000
23 -6.3833 2.00033
24 -6.2090 2.01476
25 -5.9662 1.98524
26 -0.0337 0.00000
27 0.0488 0.00000
28 0.5620 0.00000
29 0.6772 0.00000
30 0.7146 0.00000
31 1.1225 0.00000
32 1.3920 0.00000
33 1.5315 0.00000
34 1.6094 0.00000
35 1.6914 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2293 2.00000
2 -24.0231 2.00000
3 -23.6853 2.00000
4 -23.3432 2.00000
5 -14.1028 2.00000
6 -13.3742 2.00000
7 -12.6520 2.00000
8 -11.5931 2.00000
9 -10.5789 2.00000
10 -9.7560 2.00000
11 -9.4642 2.00000
12 -9.2882 2.00000
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14 -8.6138 2.00000
15 -8.4759 2.00000
16 -8.2049 2.00000
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18 -7.7000 2.00000
19 -7.1843 2.00000
20 -6.8304 2.00000
21 -6.7050 2.00000
22 -6.5677 2.00000
23 -6.3861 2.00031
24 -6.2029 2.01631
25 -5.9722 1.99935
26 0.0518 0.00000
27 0.0771 0.00000
28 0.5742 0.00000
29 0.6936 0.00000
30 0.7845 0.00000
31 0.9571 0.00000
32 1.2665 0.00000
33 1.4494 0.00000
34 1.6765 0.00000
35 1.6887 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2291 2.00000
2 -24.0231 2.00000
3 -23.6853 2.00000
4 -23.3431 2.00000
5 -14.1024 2.00000
6 -13.3740 2.00000
7 -12.6530 2.00000
8 -11.5935 2.00000
9 -10.5770 2.00000
10 -9.7564 2.00000
11 -9.4623 2.00000
12 -9.2900 2.00000
13 -9.0457 2.00000
14 -8.6124 2.00000
15 -8.4795 2.00000
16 -8.2067 2.00000
17 -7.9054 2.00000
18 -7.6985 2.00000
19 -7.1814 2.00000
20 -6.8305 2.00000
21 -6.7063 2.00000
22 -6.5688 2.00000
23 -6.3816 2.00035
24 -6.2103 2.01445
25 -5.9603 1.96999
26 0.0018 0.00000
27 0.0840 0.00000
28 0.5242 0.00000
29 0.6548 0.00000
30 0.9796 0.00000
31 0.9959 0.00000
32 1.0684 0.00000
33 1.4485 0.00000
34 1.6050 0.00000
35 1.7092 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2291 2.00000
2 -24.0231 2.00000
3 -23.6855 2.00000
4 -23.3430 2.00000
5 -14.1029 2.00000
6 -13.3739 2.00000
7 -12.6520 2.00000
8 -11.5937 2.00000
9 -10.5792 2.00000
10 -9.7568 2.00000
11 -9.4628 2.00000
12 -9.2892 2.00000
13 -9.0449 2.00000
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16 -8.2062 2.00000
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18 -7.6994 2.00000
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20 -6.8268 2.00000
21 -6.7044 2.00000
22 -6.5659 2.00000
23 -6.3886 2.00029
24 -6.2095 2.01465
25 -5.9668 1.98689
26 0.0475 0.00000
27 0.1020 0.00000
28 0.4993 0.00000
29 0.6644 0.00000
30 0.7767 0.00000
31 1.0213 0.00000
32 1.1797 0.00000
33 1.4285 0.00000
34 1.6460 0.00000
35 1.7101 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2291 2.00000
2 -24.0231 2.00000
3 -23.6854 2.00000
4 -23.3431 2.00000
5 -14.1024 2.00000
6 -13.3740 2.00000
7 -12.6531 2.00000
8 -11.5933 2.00000
9 -10.5762 2.00000
10 -9.7559 2.00000
11 -9.4645 2.00000
12 -9.2897 2.00000
13 -9.0448 2.00000
14 -8.6123 2.00000
15 -8.4791 2.00000
16 -8.2061 2.00000
17 -7.9057 2.00000
18 -7.6987 2.00000
19 -7.1831 2.00000
20 -6.8310 2.00000
21 -6.7058 2.00000
22 -6.5690 2.00000
23 -6.3837 2.00033
24 -6.2035 2.01615
25 -5.9652 1.98291
26 0.0625 0.00000
27 0.1056 0.00000
28 0.5973 0.00000
29 0.7157 0.00000
30 0.8506 0.00000
31 1.0460 0.00000
32 1.2142 0.00000
33 1.3082 0.00000
34 1.4844 0.00000
35 1.5638 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2292 2.00000
2 -24.0231 2.00000
3 -23.6854 2.00000
4 -23.3430 2.00000
5 -14.1025 2.00000
6 -13.3737 2.00000
7 -12.6532 2.00000
8 -11.5936 2.00000
9 -10.5764 2.00000
10 -9.7567 2.00000
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13 -9.0440 2.00000
14 -8.6111 2.00000
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16 -8.2074 2.00000
17 -7.9060 2.00000
18 -7.6983 2.00000
19 -7.1835 2.00000
20 -6.8271 2.00000
21 -6.7054 2.00000
22 -6.5673 2.00000
23 -6.3863 2.00030
24 -6.2104 2.01443
25 -5.9601 1.96938
26 0.0567 0.00000
27 0.1310 0.00000
28 0.5483 0.00000
29 0.6880 0.00000
30 0.8108 0.00000
31 1.0071 0.00000
32 1.1444 0.00000
33 1.3332 0.00000
34 1.4666 0.00000
35 1.7567 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2290 2.00000
2 -24.0230 2.00000
3 -23.6854 2.00000
4 -23.3431 2.00000
5 -14.1029 2.00000
6 -13.3739 2.00000
7 -12.6520 2.00000
8 -11.5935 2.00000
9 -10.5784 2.00000
10 -9.7564 2.00000
11 -9.4648 2.00000
12 -9.2890 2.00000
13 -9.0440 2.00000
14 -8.6125 2.00000
15 -8.4760 2.00000
16 -8.2056 2.00000
17 -7.9031 2.00000
18 -7.6997 2.00000
19 -7.1865 2.00000
20 -6.8272 2.00000
21 -6.7040 2.00000
22 -6.5662 2.00000
23 -6.3904 2.00027
24 -6.2027 2.01636
25 -5.9719 1.99874
26 0.0645 0.00000
27 0.1780 0.00000
28 0.6218 0.00000
29 0.6561 0.00000
30 0.8042 0.00000
31 1.0037 0.00000
32 1.2025 0.00000
33 1.2919 0.00000
34 1.4325 0.00000
35 1.6163 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2288 2.00000
2 -24.0227 2.00000
3 -23.6849 2.00000
4 -23.3427 2.00000
5 -14.1023 2.00000
6 -13.3736 2.00000
7 -12.6530 2.00000
8 -11.5932 2.00000
9 -10.5754 2.00000
10 -9.7560 2.00000
11 -9.4649 2.00000
12 -9.2902 2.00000
13 -9.0429 2.00000
14 -8.6107 2.00000
15 -8.4787 2.00000
16 -8.2064 2.00000
17 -7.9059 2.00000
18 -7.6977 2.00000
19 -7.1847 2.00000
20 -6.8271 2.00000
21 -6.7044 2.00000
22 -6.5672 2.00000
23 -6.3876 2.00029
24 -6.2029 2.01631
25 -5.9647 1.98160
26 0.1050 0.00000
27 0.1611 0.00000
28 0.5908 0.00000
29 0.6713 0.00000
30 0.9614 0.00000
31 1.0971 0.00000
32 1.1333 0.00000
33 1.3020 0.00000
34 1.4213 0.00000
35 1.5191 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
13.679 -16.760 -0.033 -0.020 0.001 0.041 0.025 -0.001
-16.760 20.565 0.042 0.026 -0.001 -0.052 -0.032 0.001
-0.033 0.042 -10.239 0.019 -0.042 12.646 -0.025 0.056
-0.020 0.026 0.019 -10.254 0.068 -0.025 12.667 -0.090
0.001 -0.001 -0.042 0.068 -10.336 0.056 -0.090 12.776
0.041 -0.052 12.646 -0.025 0.056 -15.538 0.034 -0.076
0.025 -0.032 -0.025 12.667 -0.090 0.034 -15.566 0.121
-0.001 0.001 0.056 -0.090 12.776 -0.076 0.121 -15.713
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.113 0.069 -0.004 0.045 0.028 -0.001
0.581 0.141 0.105 0.064 -0.002 0.020 0.013 -0.000
0.113 0.105 2.268 -0.037 0.085 0.276 -0.026 0.058
0.069 0.064 -0.037 2.310 -0.138 -0.026 0.299 -0.093
-0.004 -0.002 0.085 -0.138 2.465 0.058 -0.093 0.409
0.045 0.020 0.276 -0.026 0.058 0.038 -0.007 0.016
0.028 0.013 -0.026 0.299 -0.093 -0.007 0.045 -0.026
-0.001 -0.000 0.058 -0.093 0.409 0.016 -0.026 0.076
------------------------ 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 -36.29197 876.03757 11.74762 -12.58280 -101.14862 -595.98375
Hartree 705.33586 1323.52953 791.86975 -34.39357 -58.69170 -429.23082
E(xc) -204.24580 -203.65208 -204.44680 0.14080 -0.09344 -0.30953
Local -1245.97788 -2755.77509 -1396.44206 57.39207 155.73993 1013.46729
n-local 17.08614 16.91889 15.81837 0.38967 -0.35047 -0.21867
augment 7.02572 6.55925 8.13843 -0.69995 0.22515 0.39759
Kinetic 746.76182 726.10003 763.29422 -10.20996 4.28103 11.81601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7730627 -2.7488473 -2.4874022 0.0362622 -0.0381175 -0.0618813
in kB -4.4429382 -4.4041409 -3.9852594 0.0580985 -0.0610711 -0.0991449
external PRESSURE = -4.2774462 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
-----------------------------------------------------------------------------------------------
-.273E+02 0.160E+03 0.594E+02 0.276E+02 -.173E+03 -.677E+02 -.198E+00 0.134E+02 0.817E+01 -.815E-04 -.428E-03 0.389E-03
-.471E+02 -.346E+02 0.142E+03 0.406E+02 0.294E+02 -.158E+03 0.650E+01 0.531E+01 0.163E+02 0.485E-03 0.325E-03 0.198E-03
0.129E+02 0.653E+02 -.153E+03 -.927E+00 -.694E+02 0.167E+03 -.120E+02 0.428E+01 -.143E+02 -.760E-04 -.319E-03 0.188E-03
0.981E+02 -.153E+03 0.432E+02 -.128E+03 0.155E+03 -.668E+02 0.297E+02 -.165E+01 0.236E+02 -.617E-03 0.604E-03 -.656E-05
0.104E+03 0.139E+03 0.156E+00 -.107E+03 -.141E+03 -.481E+00 0.269E+01 0.210E+01 0.237E+00 -.298E-03 -.245E-03 0.373E-03
-.156E+03 0.663E+02 0.177E+02 0.160E+03 -.672E+02 -.172E+02 -.392E+01 0.896E+00 -.487E+00 0.635E-03 -.983E-03 0.584E-03
0.899E+02 -.386E+02 -.139E+03 -.915E+02 0.405E+02 0.142E+03 0.169E+01 -.201E+01 -.245E+01 -.865E-04 0.377E-03 -.176E-03
-.255E+02 -.144E+03 0.416E+02 0.251E+02 0.148E+03 -.418E+02 0.334E+00 -.324E+01 0.192E+00 -.816E-04 0.138E-02 0.663E-04
0.650E+01 0.452E+02 -.219E+02 -.635E+01 -.480E+02 0.234E+02 -.160E+00 0.281E+01 -.150E+01 -.391E-04 -.658E-04 0.291E-04
0.449E+02 0.141E+02 0.265E+02 -.475E+02 -.139E+02 -.285E+02 0.255E+01 -.176E+00 0.188E+01 -.309E-04 -.504E-04 0.801E-04
-.319E+02 0.305E+02 0.313E+02 0.334E+02 -.324E+02 -.336E+02 -.146E+01 0.190E+01 0.218E+01 0.652E-04 -.114E-03 -.916E-05
-.424E+02 -.582E+00 -.300E+02 0.444E+02 0.125E+01 0.325E+02 -.190E+01 -.658E+00 -.243E+01 0.801E-04 -.449E-04 0.825E-04
0.492E+02 0.754E-01 -.167E+02 -.524E+02 -.442E+00 0.170E+02 0.319E+01 0.362E+00 -.249E+00 -.195E-04 0.191E-04 0.175E-04
-.837E+01 -.160E+02 -.461E+02 0.974E+01 0.169E+02 0.489E+02 -.135E+01 -.883E+00 -.274E+01 -.110E-04 0.495E-04 0.203E-04
0.274E+02 -.246E+02 0.250E+02 -.302E+02 0.255E+02 -.262E+02 0.278E+01 -.914E+00 0.121E+01 0.268E-04 0.915E-04 0.829E-05
-.301E+02 -.256E+02 0.231E+02 0.325E+02 0.269E+02 -.247E+02 -.235E+01 -.126E+01 0.161E+01 -.215E-04 0.941E-04 -.172E-04
-.165E+02 -.292E+02 -.244E+02 0.168E+02 0.301E+02 0.272E+02 -.250E+00 -.943E+00 -.280E+01 -.275E-04 0.969E-04 0.271E-04
-.665E+02 -.682E+02 -.698E+01 0.734E+02 0.728E+02 0.700E+01 -.689E+01 -.460E+01 -.594E-01 -.339E-03 -.112E-03 0.135E-04
-----------------------------------------------------------------------------------------------
-.189E+02 -.147E+02 -.284E+02 0.284E-13 0.000E+00 -.986E-13 0.189E+02 0.147E+02 0.283E+02 -.437E-03 0.678E-03 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60364 2.59809 4.81019 0.163753 0.027595 -0.094455
5.50527 4.79670 3.52627 -0.004138 0.065442 -0.049386
3.22660 3.65446 6.87763 -0.035658 0.236473 0.168668
2.77301 6.26113 6.14830 -0.027153 0.087348 -0.066301
3.27341 2.46772 5.75165 -0.058584 -0.129693 -0.085761
5.92843 3.40045 4.27229 -0.057603 -0.047456 0.052527
2.54527 5.09937 7.29739 0.054663 -0.142760 0.035614
5.41087 6.43909 3.58850 -0.001837 -0.014417 0.007939
3.34769 1.16043 6.45274 -0.003182 -0.015237 0.034772
2.07358 2.55316 4.87701 -0.050941 -0.003893 -0.024415
6.59719 2.53084 3.27829 0.018212 -0.040878 -0.052577
6.81975 3.71696 5.42139 0.015443 0.007757 0.060930
1.07763 4.92599 7.40982 -0.059559 -0.004955 -0.012856
3.18016 5.51432 8.57488 0.021716 -0.026718 0.071967
4.10998 6.87398 3.01551 -0.022414 0.011471 -0.019335
6.53658 7.04245 2.81838 0.001026 -0.010037 0.013701
5.50087 6.90651 5.01181 0.010609 0.012048 -0.003943
3.59094 6.78352 6.17853 0.035648 -0.012089 -0.037090
-----------------------------------------------------------------------------------
total drift: -0.000960 0.012811 -0.019082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4388793592 eV
energy without entropy= -90.4550992160 energy(sigma->0) = -90.44428598
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.221
2 1.234 2.976 0.005 4.215
3 1.237 2.973 0.005 4.214
4 1.245 2.947 0.011 4.203
5 0.671 0.963 0.314 1.948
6 0.670 0.960 0.311 1.941
7 0.675 0.964 0.299 1.939
8 0.687 0.977 0.205 1.868
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
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 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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): 159.972
User time (sec): 159.188
System time (sec): 0.784
Elapsed time (sec): 160.109
Maximum memory used (kb): 886028.
Average memory used (kb): N/A
Minor page faults: 130307
Major page faults: 0
Voluntary context switches: 3331