./iterations/neb0_image01_iter108_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 01:30:57
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 0.467 0.243 0.473- 5 1.64 6 1.64
2 0.553 0.476 0.365- 6 1.64 8 1.65
3 0.331 0.380 0.661- 5 1.64 7 1.65
4 0.268 0.644 0.622- 18 0.98 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.725- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.532 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.259 0.466- 5 1.49
11 0.671 0.255 0.326- 6 1.48
12 0.684 0.357 0.550- 6 1.49
13 0.118 0.490 0.748- 7 1.49
14 0.338 0.545 0.850- 7 1.49
15 0.390 0.673 0.341- 8 1.49
16 0.622 0.704 0.273- 8 1.49
17 0.564 0.689 0.509- 8 1.50
18 0.351 0.695 0.617- 4 0.98
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)
0.467180100 0.243300960 0.473440670
0.552834810 0.475700000 0.364740900
0.331105610 0.379942120 0.660665750
0.267739100 0.643966680 0.621757420
0.328066690 0.249633200 0.560585790
0.598410230 0.332312600 0.430133090
0.262469500 0.514977000 0.724870080
0.531652580 0.638764390 0.371571960
0.320384380 0.125974450 0.642933910
0.213333250 0.259319810 0.466022740
0.670624180 0.254986980 0.326111490
0.683659800 0.357097040 0.550162330
0.117823170 0.490478500 0.747901100
0.337605880 0.544826920 0.850054720
0.390131120 0.672593500 0.340717990
0.622240590 0.704436700 0.272988550
0.564009070 0.689145390 0.509380700
0.350816060 0.695061720 0.617018800
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)
0.46718010 0.24330096 0.47344067
0.55283481 0.47570000 0.36474090
0.33110561 0.37994212 0.66066575
0.26773910 0.64396668 0.62175742
0.32806669 0.24963320 0.56058579
0.59841023 0.33231260 0.43013309
0.26246950 0.51497700 0.72487008
0.53165258 0.63876439 0.37157196
0.32038438 0.12597445 0.64293391
0.21333325 0.25931981 0.46602274
0.67062418 0.25498698 0.32611149
0.68365980 0.35709704 0.55016233
0.11782317 0.49047850 0.74790110
0.33760588 0.54482692 0.85005472
0.39013112 0.67259350 0.34071799
0.62224059 0.70443670 0.27298855
0.56400907 0.68914539 0.50938070
0.35081606 0.69506172 0.61701880
position of ions in cartesian coordinates (Angst):
4.67180100 2.43300960 4.73440670
5.52834810 4.75700000 3.64740900
3.31105610 3.79942120 6.60665750
2.67739100 6.43966680 6.21757420
3.28066690 2.49633200 5.60585790
5.98410230 3.32312600 4.30133090
2.62469500 5.14977000 7.24870080
5.31652580 6.38764390 3.71571960
3.20384380 1.25974450 6.42933910
2.13333250 2.59319810 4.66022740
6.70624180 2.54986980 3.26111490
6.83659800 3.57097040 5.50162330
1.17823170 4.90478500 7.47901100
3.37605880 5.44826920 8.50054720
3.90131120 6.72593500 3.40717990
6.22240590 7.04436700 2.72988550
5.64009070 6.89145390 5.09380700
3.50816060 6.95061720 6.17018800
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4068 (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 : 624
total energy-change (2. order) : 0.3661020E+03 (-0.1429540E+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 = 865.58599636
-Hartree energ DENC = -2660.61974340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84824931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00545260
eigenvalues EBANDS = -271.43191532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.10195235 eV
energy without entropy = 366.10740495 energy(sigma->0) = 366.10376988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3627380E+03 (-0.3494263E+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 = 865.58599636
-Hartree energ DENC = -2660.61974340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84824931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00282752
eigenvalues EBANDS = -634.17816239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36398540 eV
energy without entropy = 3.36115788 energy(sigma->0) = 3.36304289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9902398E+02 (-0.9867888E+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 = 865.58599636
-Hartree energ DENC = -2660.61974340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84824931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02048765
eigenvalues EBANDS = -733.21980290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65999498 eV
energy without entropy = -95.68048263 energy(sigma->0) = -95.66682420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4515202E+01 (-0.4505527E+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 = 865.58599636
-Hartree energ DENC = -2660.61974340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84824931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02673655
eigenvalues EBANDS = -737.74125385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17519703 eV
energy without entropy = -100.20193358 energy(sigma->0) = -100.18410921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9056049E-01 (-0.9050726E-01)
number of electron 50.0000026 magnetization
augmentation part 2.6689897 magnetization
Broyden mixing:
rms(total) = 0.22182E+01 rms(broyden)= 0.22172E+01
rms(prec ) = 0.27279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2660.61974340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84824931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02628655
eigenvalues EBANDS = -737.83136434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26575752 eV
energy without entropy = -100.29204407 energy(sigma->0) = -100.27451970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8588840E+01 (-0.3105095E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1050319 magnetization
Broyden mixing:
rms(total) = 0.11652E+01 rms(broyden)= 0.11649E+01
rms(prec ) = 0.12980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2763.34260952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59949187
PAW double counting = 3101.34899143 -3039.75627010
entropy T*S EENTRO = 0.01830044
eigenvalues EBANDS = -631.76596887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67691719 eV
energy without entropy = -91.69521763 energy(sigma->0) = -91.68301734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8067395E+00 (-0.1815344E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0195941 magnetization
Broyden mixing:
rms(total) = 0.48369E+00 rms(broyden)= 0.48363E+00
rms(prec ) = 0.58952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.1373 1.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2789.22595385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67081064
PAW double counting = 4714.73525677 -4653.24785418
entropy T*S EENTRO = 0.01688330
eigenvalues EBANDS = -607.04046796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87017772 eV
energy without entropy = -90.88706102 energy(sigma->0) = -90.87580549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3789916E+00 (-0.5598904E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0427379 magnetization
Broyden mixing:
rms(total) = 0.16687E+00 rms(broyden)= 0.16686E+00
rms(prec ) = 0.22689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2061 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2804.22963902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91433438
PAW double counting = 5432.05771705 -5370.57196388
entropy T*S EENTRO = 0.01636749
eigenvalues EBANDS = -592.89914967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49118609 eV
energy without entropy = -90.50755359 energy(sigma->0) = -90.49664192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8370238E-01 (-0.1344800E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0457958 magnetization
Broyden mixing:
rms(total) = 0.42663E-01 rms(broyden)= 0.42640E-01
rms(prec ) = 0.84455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.3723 1.1071 1.1071 1.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2820.18256568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94190723
PAW double counting = 5738.66130914 -5677.23134418
entropy T*S EENTRO = 0.01607847
eigenvalues EBANDS = -577.83401625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40748372 eV
energy without entropy = -90.42356218 energy(sigma->0) = -90.41284320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5214788E-02 (-0.4525120E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0349026 magnetization
Broyden mixing:
rms(total) = 0.31470E-01 rms(broyden)= 0.31456E-01
rms(prec ) = 0.53509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
2.2878 2.2878 0.9121 1.1177 1.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2828.82375284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30553771
PAW double counting = 5774.08532414 -5712.66928146
entropy T*S EENTRO = 0.01580112
eigenvalues EBANDS = -569.53704516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40226893 eV
energy without entropy = -90.41807005 energy(sigma->0) = -90.40753597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3899897E-02 (-0.6575452E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0371352 magnetization
Broyden mixing:
rms(total) = 0.13855E-01 rms(broyden)= 0.13853E-01
rms(prec ) = 0.32084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
2.6832 1.9436 1.0308 1.1782 1.2349 1.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2829.86989953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25926721
PAW double counting = 5722.27959694 -5660.83106920
entropy T*S EENTRO = 0.01565642
eigenvalues EBANDS = -568.48086822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40616882 eV
energy without entropy = -90.42182524 energy(sigma->0) = -90.41138763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3568599E-02 (-0.6835671E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0415263 magnetization
Broyden mixing:
rms(total) = 0.12725E-01 rms(broyden)= 0.12715E-01
rms(prec ) = 0.22742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.6678 2.5631 0.9514 1.1262 1.1262 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2832.26032142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32872816
PAW double counting = 5719.72700014 -5658.26525039
entropy T*S EENTRO = 0.01551575
eigenvalues EBANDS = -566.17655722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40973742 eV
energy without entropy = -90.42525317 energy(sigma->0) = -90.41490934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2659656E-02 (-0.1418874E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0404060 magnetization
Broyden mixing:
rms(total) = 0.75063E-02 rms(broyden)= 0.75052E-02
rms(prec ) = 0.14479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
3.3804 2.5156 2.0833 0.9315 1.0901 1.0901 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2833.12417696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31570272
PAW double counting = 5701.24365956 -5639.77957688
entropy T*S EENTRO = 0.01551792
eigenvalues EBANDS = -565.30467100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41239708 eV
energy without entropy = -90.42791500 energy(sigma->0) = -90.41756972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2958234E-02 (-0.1383638E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0389469 magnetization
Broyden mixing:
rms(total) = 0.58014E-02 rms(broyden)= 0.57979E-02
rms(prec ) = 0.91668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
4.3871 2.4887 2.3542 1.1395 1.1395 1.0665 0.8978 0.9906 0.9906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2834.56174211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35119684
PAW double counting = 5711.60723621 -5650.14418016
entropy T*S EENTRO = 0.01546434
eigenvalues EBANDS = -563.90447800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41535531 eV
energy without entropy = -90.43081966 energy(sigma->0) = -90.42051009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2038657E-02 (-0.3748892E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0379022 magnetization
Broyden mixing:
rms(total) = 0.45081E-02 rms(broyden)= 0.45069E-02
rms(prec ) = 0.66157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7727
5.1430 2.6598 2.3557 1.4242 1.0750 1.0750 1.0723 1.0723 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2835.06413356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36416239
PAW double counting = 5716.04051404 -5654.58035190
entropy T*S EENTRO = 0.01542025
eigenvalues EBANDS = -563.41415275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41739397 eV
energy without entropy = -90.43281422 energy(sigma->0) = -90.42253405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1339977E-02 (-0.7433519E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0397578 magnetization
Broyden mixing:
rms(total) = 0.34964E-02 rms(broyden)= 0.34921E-02
rms(prec ) = 0.48678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8779
5.9060 3.0542 2.6285 1.7839 1.0224 1.0224 1.1475 1.1475 1.1232 0.9599
0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2835.01119978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35090145
PAW double counting = 5710.77932543 -5649.31485046
entropy T*S EENTRO = 0.01540200
eigenvalues EBANDS = -563.45946015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41873395 eV
energy without entropy = -90.43413595 energy(sigma->0) = -90.42386795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.8021132E-03 (-0.1772453E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0397343 magnetization
Broyden mixing:
rms(total) = 0.20668E-02 rms(broyden)= 0.20662E-02
rms(prec ) = 0.26239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8467
6.4441 3.0672 2.4784 2.0641 1.0037 1.0037 1.1332 1.1332 1.0099 1.0099
0.9631 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2835.07408929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35022847
PAW double counting = 5712.74045412 -5651.27618438
entropy T*S EENTRO = 0.01541594
eigenvalues EBANDS = -563.39650847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41953606 eV
energy without entropy = -90.43495200 energy(sigma->0) = -90.42467471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1509766E-03 (-0.3717096E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0397050 magnetization
Broyden mixing:
rms(total) = 0.13589E-02 rms(broyden)= 0.13586E-02
rms(prec ) = 0.17891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9144
6.5977 3.3127 2.5403 2.5403 1.6693 1.0144 1.0144 1.1477 1.1477 1.0685
1.0685 0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2835.02634109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34722590
PAW double counting = 5712.10834155 -5650.64368458
entropy T*S EENTRO = 0.01541114
eigenvalues EBANDS = -563.44178750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41968704 eV
energy without entropy = -90.43509817 energy(sigma->0) = -90.42482408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2465963E-03 (-0.6558289E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0391853 magnetization
Broyden mixing:
rms(total) = 0.63935E-03 rms(broyden)= 0.63826E-03
rms(prec ) = 0.83494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9199
7.2624 4.0245 2.6412 2.3261 1.6721 0.9961 0.9961 1.1013 1.1013 1.0691
1.0691 0.9364 0.8754 0.8080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2835.04790420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34888314
PAW double counting = 5714.38245094 -5652.91838237
entropy T*S EENTRO = 0.01540677
eigenvalues EBANDS = -563.42153546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41993363 eV
energy without entropy = -90.43534041 energy(sigma->0) = -90.42506922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1651140E-04 (-0.4978915E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0391696 magnetization
Broyden mixing:
rms(total) = 0.64196E-03 rms(broyden)= 0.64186E-03
rms(prec ) = 0.80297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9127
7.3719 4.0844 2.6706 2.1864 1.9872 1.0602 1.0602 1.1116 1.1116 1.1588
1.1588 0.9642 0.9642 0.9431 0.8566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2835.04463257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34872638
PAW double counting = 5714.27980195 -5652.81577492
entropy T*S EENTRO = 0.01540760
eigenvalues EBANDS = -563.42462614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41995014 eV
energy without entropy = -90.43535774 energy(sigma->0) = -90.42508601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.3771930E-04 (-0.5993339E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0392181 magnetization
Broyden mixing:
rms(total) = 0.39010E-03 rms(broyden)= 0.38995E-03
rms(prec ) = 0.49877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
7.6956 4.6342 2.7578 2.6719 2.0962 1.0191 1.0191 1.1260 1.1260 1.4095
1.1293 1.1293 0.9133 0.9133 0.8668 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2835.04149236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34886502
PAW double counting = 5713.56928326 -5652.10538650
entropy T*S EENTRO = 0.01540927
eigenvalues EBANDS = -563.42781411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41998786 eV
energy without entropy = -90.43539713 energy(sigma->0) = -90.42512429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1813348E-04 (-0.4041895E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0392748 magnetization
Broyden mixing:
rms(total) = 0.24678E-03 rms(broyden)= 0.24669E-03
rms(prec ) = 0.31020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
7.7738 4.6767 2.7388 2.7388 2.1054 1.6820 1.0120 1.0120 1.0773 1.0773
1.1031 1.1031 0.8986 0.8986 0.8894 0.8894 0.7252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2835.02903068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34823154
PAW double counting = 5713.01023042 -5651.54625261
entropy T*S EENTRO = 0.01540796
eigenvalues EBANDS = -563.43974019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42000600 eV
energy without entropy = -90.43541396 energy(sigma->0) = -90.42514198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2342767E-05 (-0.1898712E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0392748 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.58599636
-Hartree energ DENC = -2835.02548967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34799093
PAW double counting = 5712.94916188 -5651.48510963
entropy T*S EENTRO = 0.01540628
eigenvalues EBANDS = -563.44311569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42000834 eV
energy without entropy = -90.43541462 energy(sigma->0) = -90.42514377
--------------------------------------------------------------------------------------------------------
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 -79.6602 2 -79.7180 3 -79.6773 4 -79.6348 5 -93.1215
6 -93.1083 7 -92.9842 8 -92.8521 9 -39.6569 10 -39.6411
11 -39.6387 12 -39.6258 13 -39.6255 14 -39.6214 15 -39.7530
16 -39.7724 17 -39.8744 18 -43.8716
E-fermi : -5.7886 XC(G=0): -2.6532 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2060 2.00000
2 -24.0055 2.00000
3 -23.6690 2.00000
4 -23.3372 2.00000
5 -14.0739 2.00000
6 -13.4319 2.00000
7 -12.5898 2.00000
8 -11.5714 2.00000
9 -10.5707 2.00000
10 -9.7702 2.00000
11 -9.4448 2.00000
12 -9.3168 2.00000
13 -8.9978 2.00000
14 -8.6202 2.00000
15 -8.4567 2.00000
16 -8.2122 2.00000
17 -7.9008 2.00000
18 -7.7246 2.00000
19 -7.1097 2.00000
20 -6.9367 2.00000
21 -6.7038 2.00000
22 -6.5551 2.00000
23 -6.3443 2.00061
24 -6.2094 2.01127
25 -5.9527 1.99007
26 0.0015 0.00000
27 0.0156 0.00000
28 0.5450 0.00000
29 0.6317 0.00000
30 0.7174 0.00000
31 1.1303 0.00000
32 1.3800 0.00000
33 1.5167 0.00000
34 1.6311 0.00000
35 1.6776 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2065 2.00000
2 -24.0061 2.00000
3 -23.6695 2.00000
4 -23.3377 2.00000
5 -14.0742 2.00000
6 -13.4321 2.00000
7 -12.5903 2.00000
8 -11.5718 2.00000
9 -10.5702 2.00000
10 -9.7701 2.00000
11 -9.4470 2.00000
12 -9.3175 2.00000
13 -8.9977 2.00000
14 -8.6207 2.00000
15 -8.4565 2.00000
16 -8.2120 2.00000
17 -7.9020 2.00000
18 -7.7251 2.00000
19 -7.1122 2.00000
20 -6.9383 2.00000
21 -6.7045 2.00000
22 -6.5560 2.00000
23 -6.3466 2.00058
24 -6.2050 2.01216
25 -5.9567 1.99935
26 0.0226 0.00000
27 0.1266 0.00000
28 0.5624 0.00000
29 0.6655 0.00000
30 0.7641 0.00000
31 0.9354 0.00000
32 1.2794 0.00000
33 1.4421 0.00000
34 1.6551 0.00000
35 1.6931 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2065 2.00000
2 -24.0061 2.00000
3 -23.6694 2.00000
4 -23.3377 2.00000
5 -14.0738 2.00000
6 -13.4319 2.00000
7 -12.5916 2.00000
8 -11.5721 2.00000
9 -10.5682 2.00000
10 -9.7705 2.00000
11 -9.4450 2.00000
12 -9.3191 2.00000
13 -8.9974 2.00000
14 -8.6193 2.00000
15 -8.4608 2.00000
16 -8.2142 2.00000
17 -7.9042 2.00000
18 -7.7245 2.00000
19 -7.1087 2.00000
20 -6.9384 2.00000
21 -6.7042 2.00000
22 -6.5573 2.00000
23 -6.3417 2.00065
24 -6.2100 2.01115
25 -5.9471 1.97618
26 0.0064 0.00000
27 0.0347 0.00000
28 0.5011 0.00000
29 0.6605 0.00000
30 0.9432 0.00000
31 0.9749 0.00000
32 1.1138 0.00000
33 1.4770 0.00000
34 1.5685 0.00000
35 1.7149 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2066 2.00000
2 -24.0060 2.00000
3 -23.6695 2.00000
4 -23.3376 2.00000
5 -14.0743 2.00000
6 -13.4319 2.00000
7 -12.5902 2.00000
8 -11.5721 2.00000
9 -10.5704 2.00000
10 -9.7709 2.00000
11 -9.4463 2.00000
12 -9.3174 2.00000
13 -8.9971 2.00000
14 -8.6197 2.00000
15 -8.4571 2.00000
16 -8.2133 2.00000
17 -7.9018 2.00000
18 -7.7253 2.00000
19 -7.1115 2.00000
20 -6.9353 2.00000
21 -6.7042 2.00000
22 -6.5557 2.00000
23 -6.3465 2.00058
24 -6.2104 2.01107
25 -5.9538 1.99268
26 0.0228 0.00000
27 0.1383 0.00000
28 0.4718 0.00000
29 0.6893 0.00000
30 0.7634 0.00000
31 1.0026 0.00000
32 1.2290 0.00000
33 1.4161 0.00000
34 1.5951 0.00000
35 1.7062 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2065 2.00000
2 -24.0061 2.00000
3 -23.6695 2.00000
4 -23.3375 2.00000
5 -14.0738 2.00000
6 -13.4319 2.00000
7 -12.5918 2.00000
8 -11.5718 2.00000
9 -10.5675 2.00000
10 -9.7700 2.00000
11 -9.4468 2.00000
12 -9.3193 2.00000
13 -8.9968 2.00000
14 -8.6191 2.00000
15 -8.4603 2.00000
16 -8.2133 2.00000
17 -7.9047 2.00000
18 -7.7244 2.00000
19 -7.1107 2.00000
20 -6.9391 2.00000
21 -6.7039 2.00000
22 -6.5576 2.00000
23 -6.3433 2.00063
24 -6.2047 2.01223
25 -5.9505 1.98483
26 0.0260 0.00000
27 0.1090 0.00000
28 0.5860 0.00000
29 0.7099 0.00000
30 0.8376 0.00000
31 1.0258 0.00000
32 1.1994 0.00000
33 1.2944 0.00000
34 1.5245 0.00000
35 1.5623 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2064 2.00000
2 -24.0060 2.00000
3 -23.6695 2.00000
4 -23.3378 2.00000
5 -14.0739 2.00000
6 -13.4316 2.00000
7 -12.5919 2.00000
8 -11.5722 2.00000
9 -10.5677 2.00000
10 -9.7709 2.00000
11 -9.4460 2.00000
12 -9.3193 2.00000
13 -8.9963 2.00000
14 -8.6182 2.00000
15 -8.4609 2.00000
16 -8.2146 2.00000
17 -7.9046 2.00000
18 -7.7248 2.00000
19 -7.1096 2.00000
20 -6.9362 2.00000
21 -6.7038 2.00000
22 -6.5573 2.00000
23 -6.3431 2.00063
24 -6.2102 2.01112
25 -5.9470 1.97573
26 0.0713 0.00000
27 0.0844 0.00000
28 0.5010 0.00000
29 0.6973 0.00000
30 0.8211 0.00000
31 1.0227 0.00000
32 1.1390 0.00000
33 1.3513 0.00000
34 1.4797 0.00000
35 1.7351 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2064 2.00000
2 -24.0060 2.00000
3 -23.6694 2.00000
4 -23.3377 2.00000
5 -14.0742 2.00000
6 -13.4319 2.00000
7 -12.5904 2.00000
8 -11.5719 2.00000
9 -10.5697 2.00000
10 -9.7703 2.00000
11 -9.4479 2.00000
12 -9.3177 2.00000
13 -8.9966 2.00000
14 -8.6195 2.00000
15 -8.4566 2.00000
16 -8.2125 2.00000
17 -7.9024 2.00000
18 -7.7253 2.00000
19 -7.1133 2.00000
20 -6.9361 2.00000
21 -6.7038 2.00000
22 -6.5562 2.00000
23 -6.3481 2.00055
24 -6.2051 2.01214
25 -5.9568 1.99959
26 0.0338 0.00000
27 0.2228 0.00000
28 0.6057 0.00000
29 0.6696 0.00000
30 0.8258 0.00000
31 0.9734 0.00000
32 1.1973 0.00000
33 1.2845 0.00000
34 1.4313 0.00000
35 1.5701 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2061 2.00000
2 -24.0057 2.00000
3 -23.6691 2.00000
4 -23.3373 2.00000
5 -14.0737 2.00000
6 -13.4315 2.00000
7 -12.5916 2.00000
8 -11.5716 2.00000
9 -10.5668 2.00000
10 -9.7700 2.00000
11 -9.4474 2.00000
12 -9.3192 2.00000
13 -8.9953 2.00000
14 -8.6176 2.00000
15 -8.4599 2.00000
16 -8.2134 2.00000
17 -7.9048 2.00000
18 -7.7242 2.00000
19 -7.1111 2.00000
20 -6.9364 2.00000
21 -6.7029 2.00000
22 -6.5575 2.00000
23 -6.3442 2.00061
24 -6.2043 2.01231
25 -5.9499 1.98327
26 0.0729 0.00000
27 0.1630 0.00000
28 0.5812 0.00000
29 0.6449 0.00000
30 0.9378 0.00000
31 1.1062 0.00000
32 1.1609 0.00000
33 1.3031 0.00000
34 1.4827 0.00000
35 1.5509 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
13.674 -16.754 -0.045 -0.021 0.004 0.057 0.027 -0.005
-16.754 20.558 0.057 0.027 -0.005 -0.072 -0.034 0.007
-0.045 0.057 -10.244 0.011 -0.037 12.653 -0.015 0.049
-0.021 0.027 0.011 -10.246 0.061 -0.015 12.655 -0.081
0.004 -0.005 -0.037 0.061 -10.340 0.049 -0.081 12.782
0.057 -0.072 12.653 -0.015 0.049 -15.549 0.020 -0.066
0.027 -0.034 -0.015 12.655 -0.081 0.020 -15.551 0.109
-0.005 0.007 0.049 -0.081 12.782 -0.066 0.109 -15.721
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.157 0.073 -0.014 0.063 0.029 -0.006
0.572 0.140 0.147 0.069 -0.013 0.029 0.014 -0.002
0.157 0.147 2.269 -0.022 0.072 0.281 -0.015 0.050
0.073 0.069 -0.022 2.287 -0.121 -0.015 0.286 -0.083
-0.014 -0.013 0.072 -0.121 2.460 0.050 -0.084 0.412
0.063 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.014 -0.015 0.286 -0.084 -0.005 0.041 -0.023
-0.006 -0.002 0.050 -0.083 0.412 0.014 -0.023 0.077
------------------------ 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 5.87218 968.92967 -109.21791 -60.46866 -35.64226 -583.85963
Hartree 735.92646 1394.17498 704.94134 -60.09111 -17.39573 -423.94697
E(xc) -204.09715 -203.44618 -204.40718 0.06803 -0.01717 -0.30160
Local -1317.53725 -2916.64374 -1192.42310 128.24030 50.84088 995.92115
n-local 17.25237 16.47347 16.00173 0.47403 -0.67940 -0.24097
augment 6.93699 6.49440 8.27027 -0.60313 0.20392 0.44240
Kinetic 744.96681 723.22625 766.19037 -7.66194 2.56959 11.72924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1465329 -3.2580920 -3.1114225 -0.0424736 -0.1201640 -0.2563768
in kB -5.0413038 -5.2200412 -4.9850506 -0.0680502 -0.1925241 -0.4107612
external PRESSURE = -5.0821319 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.183E+03 0.612E+02 0.329E+02 -.201E+03 -.699E+02 -.165E+01 0.185E+02 0.872E+01 -.162E-03 -.359E-03 0.288E-03
-.585E+02 -.420E+02 0.136E+03 0.538E+02 0.376E+02 -.150E+03 0.468E+01 0.443E+01 0.147E+02 0.343E-03 0.263E-03 -.176E-03
0.126E+02 0.482E+02 -.125E+03 0.119E+01 -.489E+02 0.133E+03 -.138E+02 0.681E+00 -.754E+01 -.591E-03 -.344E-03 0.601E-04
0.111E+03 -.157E+03 0.246E+02 -.144E+03 0.162E+03 -.428E+02 0.334E+02 -.463E+01 0.182E+02 -.847E-03 0.677E-03 0.236E-03
0.116E+03 0.132E+03 -.191E+01 -.119E+03 -.134E+03 0.155E+01 0.271E+01 0.227E+01 0.392E+00 -.623E-03 -.753E-03 0.420E-04
-.161E+03 0.633E+02 0.173E+02 0.165E+03 -.644E+02 -.168E+02 -.362E+01 0.113E+01 -.548E+00 0.707E-03 -.482E-03 0.205E-03
0.793E+02 -.255E+02 -.147E+03 -.809E+02 0.270E+02 0.150E+03 0.156E+01 -.143E+01 -.278E+01 -.490E-03 0.112E-02 0.210E-04
-.205E+02 -.144E+03 0.434E+02 0.198E+02 0.147E+03 -.435E+02 0.742E+00 -.336E+01 0.137E+00 -.134E-03 0.968E-03 -.429E-06
0.115E+02 0.428E+02 -.251E+02 -.117E+02 -.454E+02 0.269E+02 0.163E+00 0.264E+01 -.176E+01 -.735E-04 -.857E-04 0.180E-04
0.441E+02 0.127E+02 0.284E+02 -.465E+02 -.125E+02 -.304E+02 0.242E+01 -.198E+00 0.202E+01 -.416E-04 -.657E-04 0.729E-04
-.335E+02 0.275E+02 0.326E+02 0.351E+02 -.292E+02 -.348E+02 -.156E+01 0.168E+01 0.226E+01 0.593E-04 -.751E-04 -.190E-04
-.418E+02 0.124E+01 -.314E+02 0.436E+02 -.710E+00 0.339E+02 -.179E+01 -.505E+00 -.252E+01 0.832E-04 -.308E-04 0.514E-04
0.479E+02 0.327E+01 -.206E+02 -.510E+02 -.378E+01 0.211E+02 0.312E+01 0.508E+00 -.496E+00 -.197E-04 0.456E-04 0.147E-04
-.124E+02 -.121E+02 -.465E+02 0.140E+02 0.127E+02 0.491E+02 -.158E+01 -.621E+00 -.265E+01 -.303E-04 0.736E-04 0.534E-04
0.298E+02 -.234E+02 0.229E+02 -.329E+02 0.241E+02 -.236E+02 0.302E+01 -.710E+00 0.644E+00 0.483E-04 0.853E-04 0.132E-04
-.248E+02 -.266E+02 0.284E+02 0.267E+02 0.280E+02 -.304E+02 -.189E+01 -.138E+01 0.207E+01 -.426E-04 0.698E-04 0.412E-05
-.209E+02 -.288E+02 -.245E+02 0.216E+02 0.298E+02 0.272E+02 -.711E+00 -.101E+01 -.272E+01 -.384E-04 0.835E-04 -.172E-04
-.654E+02 -.670E+02 -.969E+00 0.720E+02 0.713E+02 0.400E+00 -.679E+01 -.442E+01 0.557E+00 -.510E-03 -.178E-03 0.592E-04
-----------------------------------------------------------------------------------------------
-.184E+02 -.135E+02 -.286E+02 0.426E-13 -.284E-13 0.732E-13 0.184E+02 0.136E+02 0.286E+02 -.236E-02 0.101E-02 0.926E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67180 2.43301 4.73441 0.027377 0.037599 0.010526
5.52835 4.75700 3.64741 0.007853 0.004589 -0.000382
3.31106 3.79942 6.60666 -0.003606 -0.058849 -0.024258
2.67739 6.43967 6.21757 0.232389 0.158944 0.007154
3.28067 2.49633 5.60586 -0.007765 0.029401 0.029612
5.98410 3.32313 4.30133 -0.000415 0.013734 -0.014439
2.62470 5.14977 7.24870 -0.033553 -0.022994 0.032533
5.31653 6.38764 3.71572 0.059494 -0.022327 0.017041
3.20384 1.25974 6.42934 0.003604 0.006956 -0.002873
2.13333 2.59320 4.66023 -0.008434 0.014954 0.021387
6.70624 2.54987 3.26111 0.003667 -0.006989 -0.009060
6.83660 3.57097 5.50162 -0.033753 0.021034 -0.022565
1.17823 4.90479 7.47901 -0.008685 -0.005643 0.011766
3.37606 5.44827 8.50055 -0.011411 -0.015360 -0.007460
3.90131 6.72593 3.40718 -0.020620 -0.013375 -0.034903
6.22241 7.04437 2.72989 0.006910 -0.004571 0.030043
5.64009 6.89145 5.09381 -0.010702 -0.002561 -0.032322
3.50816 6.95062 6.17019 -0.202348 -0.134543 -0.011801
-----------------------------------------------------------------------------------
total drift: 0.009898 0.020726 -0.000745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4200083400 eV
energy without entropy= -90.4354146176 energy(sigma->0) = -90.42514377
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.232 2.978 0.005 4.215
3 1.235 2.977 0.004 4.216
4 1.246 2.941 0.010 4.197
5 0.671 0.956 0.306 1.933
6 0.671 0.956 0.307 1.934
7 0.674 0.962 0.301 1.937
8 0.686 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 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 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.882
User time (sec): 160.962
System time (sec): 0.920
Elapsed time (sec): 162.236
Maximum memory used (kb): 892240.
Average memory used (kb): N/A
Minor page faults: 172657
Major page faults: 0
Voluntary context switches: 6046