iterations/neb0_image03_iter165_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 04:11:11
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 0.259 0.493- 6 1.63 5 1.63
2 0.528 0.492 0.374- 6 1.64 8 1.65
3 0.309 0.350 0.699- 5 1.64 7 1.65
4 0.324 0.607 0.615- 18 0.98 7 1.65
5 0.325 0.235 0.582- 9 1.48 10 1.49 1 1.63 3 1.64
6 0.582 0.349 0.432- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.263 0.505 0.730- 14 1.49 13 1.50 3 1.65 4 1.65
8 0.556 0.654 0.366- 17 1.49 15 1.50 16 1.50 2 1.65
9 0.338 0.103 0.648- 5 1.48
10 0.207 0.240 0.492- 5 1.49
11 0.641 0.272 0.320- 6 1.49
12 0.684 0.374 0.539- 6 1.49
13 0.114 0.517 0.726- 7 1.50
14 0.321 0.538 0.863- 7 1.49
15 0.429 0.723 0.329- 8 1.50
16 0.659 0.681 0.260- 8 1.50
17 0.608 0.708 0.495- 8 1.49
18 0.261 0.665 0.568- 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)
0.459827920 0.259392690 0.493261430
0.528028960 0.492272100 0.374050600
0.309262500 0.350090970 0.698821180
0.324419920 0.606807170 0.615049020
0.325000590 0.234911810 0.582435180
0.582275790 0.348956100 0.432481320
0.263211890 0.505103850 0.729774620
0.556476910 0.654326850 0.365873930
0.337817770 0.102514150 0.648381780
0.207215810 0.239864390 0.491971150
0.640724020 0.272219740 0.319517100
0.683972320 0.374148250 0.538849710
0.114044260 0.516849500 0.725965170
0.321300680 0.538432980 0.862840510
0.428651960 0.722802770 0.328660840
0.659096540 0.680942620 0.259934430
0.607539110 0.708231620 0.495121150
0.261219250 0.664650500 0.568068690
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)
0.45982792 0.25939269 0.49326143
0.52802896 0.49227210 0.37405060
0.30926250 0.35009097 0.69882118
0.32441992 0.60680717 0.61504902
0.32500059 0.23491181 0.58243518
0.58227579 0.34895610 0.43248132
0.26321189 0.50510385 0.72977462
0.55647691 0.65432685 0.36587393
0.33781777 0.10251415 0.64838178
0.20721581 0.23986439 0.49197115
0.64072402 0.27221974 0.31951710
0.68397232 0.37414825 0.53884971
0.11404426 0.51684950 0.72596517
0.32130068 0.53843298 0.86284051
0.42865196 0.72280277 0.32866084
0.65909654 0.68094262 0.25993443
0.60753911 0.70823162 0.49512115
0.26121925 0.66465050 0.56806869
position of ions in cartesian coordinates (Angst):
4.59827920 2.59392690 4.93261430
5.28028960 4.92272100 3.74050600
3.09262500 3.50090970 6.98821180
3.24419920 6.06807170 6.15049020
3.25000590 2.34911810 5.82435180
5.82275790 3.48956100 4.32481320
2.63211890 5.05103850 7.29774620
5.56476910 6.54326850 3.65873930
3.37817770 1.02514150 6.48381780
2.07215810 2.39864390 4.91971150
6.40724020 2.72219740 3.19517100
6.83972320 3.74148250 5.38849710
1.14044260 5.16849500 7.25965170
3.21300680 5.38432980 8.62840510
4.28651960 7.22802770 3.28660840
6.59096540 6.80942620 2.59934430
6.07539110 7.08231620 4.95121150
2.61219250 6.64650500 5.68068690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4064 (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) : 0.3646235E+03 (-0.1432198E+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 = 890.86643026
-Hartree energ DENC = -2685.45298367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82471588
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00595405
eigenvalues EBANDS = -273.33350565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.62352075 eV
energy without entropy = 364.62947480 energy(sigma->0) = 364.62550543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3644072E+03 (-0.3540669E+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 = 890.86643026
-Hartree energ DENC = -2685.45298367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82471588
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00339448
eigenvalues EBANDS = -637.75008993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.21628500 eV
energy without entropy = 0.21289052 energy(sigma->0) = 0.21515351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9637620E+02 (-0.9607781E+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 = 890.86643026
-Hartree energ DENC = -2685.45298367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82471588
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02693335
eigenvalues EBANDS = -734.14983161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.15991780 eV
energy without entropy = -96.18685115 energy(sigma->0) = -96.16889558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4084725E+01 (-0.4074829E+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 = 890.86643026
-Hartree energ DENC = -2685.45298367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82471588
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03066736
eigenvalues EBANDS = -738.23829105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24464324 eV
energy without entropy = -100.27531060 energy(sigma->0) = -100.25486569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8002395E-01 (-0.7998750E-01)
number of electron 50.0000112 magnetization
augmentation part 2.6717147 magnetization
Broyden mixing:
rms(total) = 0.22236E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2685.45298367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82471588
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03041002
eigenvalues EBANDS = -738.31805766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32466719 eV
energy without entropy = -100.35507721 energy(sigma->0) = -100.33480386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8615162E+01 (-0.3088888E+01)
number of electron 50.0000097 magnetization
augmentation part 2.1113419 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
1.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2788.85464453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56304139
PAW double counting = 3107.79449625 -3046.20850566
entropy T*S EENTRO = 0.03148047
eigenvalues EBANDS = -631.53695453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70950515 eV
energy without entropy = -91.74098563 energy(sigma->0) = -91.71999865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8400492E+00 (-0.1815370E+00)
number of electron 50.0000094 magnetization
augmentation part 2.0242730 magnetization
Broyden mixing:
rms(total) = 0.48338E+00 rms(broyden)= 0.48331E+00
rms(prec ) = 0.59226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.1349 1.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2815.77114587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67319945
PAW double counting = 4737.63255138 -4676.16031422
entropy T*S EENTRO = 0.02982593
eigenvalues EBANDS = -605.77515409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86945596 eV
energy without entropy = -90.89928189 energy(sigma->0) = -90.87939793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3971253E+00 (-0.5420002E-01)
number of electron 50.0000094 magnetization
augmentation part 2.0461132 magnetization
Broyden mixing:
rms(total) = 0.16812E+00 rms(broyden)= 0.16810E+00
rms(prec ) = 0.23321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
2.1831 1.1028 1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2831.29302299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92098904
PAW double counting = 5456.66298740 -5395.19538404
entropy T*S EENTRO = 0.02703256
eigenvalues EBANDS = -591.09651408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47233066 eV
energy without entropy = -90.49936322 energy(sigma->0) = -90.48134152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9606426E-01 (-0.1401920E-01)
number of electron 50.0000094 magnetization
augmentation part 2.0505641 magnetization
Broyden mixing:
rms(total) = 0.43606E-01 rms(broyden)= 0.43582E-01
rms(prec ) = 0.90573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.3439 1.1283 1.1283 1.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2847.44259324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94443793
PAW double counting = 5757.89570221 -5696.48332781
entropy T*S EENTRO = 0.02615659
eigenvalues EBANDS = -575.81822352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37626640 eV
energy without entropy = -90.40242299 energy(sigma->0) = -90.38498526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7857398E-02 (-0.4198779E-02)
number of electron 50.0000094 magnetization
augmentation part 2.0400673 magnetization
Broyden mixing:
rms(total) = 0.32759E-01 rms(broyden)= 0.32746E-01
rms(prec ) = 0.59713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6026
2.3593 2.3593 0.9526 1.1708 1.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2855.68840544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29121729
PAW double counting = 5791.05687601 -5729.65940547
entropy T*S EENTRO = 0.02625978
eigenvalues EBANDS = -567.89653262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36840900 eV
energy without entropy = -90.39466878 energy(sigma->0) = -90.37716226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.5064062E-02 (-0.1198254E-02)
number of electron 50.0000094 magnetization
augmentation part 2.0465787 magnetization
Broyden mixing:
rms(total) = 0.16073E-01 rms(broyden)= 0.16062E-01
rms(prec ) = 0.33932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
2.4784 2.4784 1.1616 1.1616 0.9037 0.9935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2857.85886131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25192912
PAW double counting = 5724.89646792 -5663.45269039
entropy T*S EENTRO = 0.02662060
eigenvalues EBANDS = -565.73852045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37347306 eV
energy without entropy = -90.40009367 energy(sigma->0) = -90.38234660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1525258E-02 (-0.3126934E-03)
number of electron 50.0000094 magnetization
augmentation part 2.0455451 magnetization
Broyden mixing:
rms(total) = 0.13427E-01 rms(broyden)= 0.13426E-01
rms(prec ) = 0.25240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
2.8174 2.5327 0.9216 1.1675 1.1675 1.0881 1.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2860.19906755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33699385
PAW double counting = 5735.52313303 -5674.07967431
entropy T*S EENTRO = 0.02640359
eigenvalues EBANDS = -563.48436839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37499832 eV
energy without entropy = -90.40140191 energy(sigma->0) = -90.38379952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4191546E-02 (-0.4300828E-03)
number of electron 50.0000094 magnetization
augmentation part 2.0423411 magnetization
Broyden mixing:
rms(total) = 0.87215E-02 rms(broyden)= 0.87119E-02
rms(prec ) = 0.16125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
3.2378 2.2317 2.2317 1.1557 1.1557 0.9524 0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2861.94386632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37259696
PAW double counting = 5735.85440323 -5674.40833525
entropy T*S EENTRO = 0.02609617
eigenvalues EBANDS = -561.78166612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37918987 eV
energy without entropy = -90.40528604 energy(sigma->0) = -90.38788859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3204975E-02 (-0.9124409E-04)
number of electron 50.0000094 magnetization
augmentation part 2.0425122 magnetization
Broyden mixing:
rms(total) = 0.69638E-02 rms(broyden)= 0.69631E-02
rms(prec ) = 0.10934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7368
4.5073 2.4473 2.4473 1.1827 1.1827 0.9989 0.9143 0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2862.96540545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38980166
PAW double counting = 5737.11417426 -5675.66390082
entropy T*S EENTRO = 0.02607954
eigenvalues EBANDS = -560.78472547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38239484 eV
energy without entropy = -90.40847438 energy(sigma->0) = -90.39108802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2139826E-02 (-0.7785659E-04)
number of electron 50.0000094 magnetization
augmentation part 2.0429605 magnetization
Broyden mixing:
rms(total) = 0.22868E-02 rms(broyden)= 0.22827E-02
rms(prec ) = 0.49304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8098
5.4661 2.6818 2.2062 1.5270 1.1537 1.1537 0.9483 0.9731 0.9938 0.9938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2863.34749885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38660019
PAW double counting = 5731.11293149 -5669.66217789
entropy T*S EENTRO = 0.02611852
eigenvalues EBANDS = -560.40208957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38453467 eV
energy without entropy = -90.41065319 energy(sigma->0) = -90.39324084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1872498E-02 (-0.3328184E-04)
number of electron 50.0000094 magnetization
augmentation part 2.0435962 magnetization
Broyden mixing:
rms(total) = 0.27308E-02 rms(broyden)= 0.27294E-02
rms(prec ) = 0.40932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8106
5.7502 2.8595 2.2647 1.6799 1.0050 1.0050 1.1848 1.1848 1.0233 0.9799
0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2863.25358582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37242201
PAW double counting = 5728.05380819 -5666.60206463
entropy T*S EENTRO = 0.02620366
eigenvalues EBANDS = -560.48477201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38640716 eV
energy without entropy = -90.41261082 energy(sigma->0) = -90.39514172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.8445913E-03 (-0.8345522E-05)
number of electron 50.0000094 magnetization
augmentation part 2.0437698 magnetization
Broyden mixing:
rms(total) = 0.19102E-02 rms(broyden)= 0.19099E-02
rms(prec ) = 0.27410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
6.1439 2.9597 2.1825 2.1825 1.0418 1.0418 1.1697 1.1697 1.0371 0.8880
0.9864 0.9864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2863.28685650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37063300
PAW double counting = 5729.82922847 -5668.37771668
entropy T*S EENTRO = 0.02622119
eigenvalues EBANDS = -560.45034268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38725176 eV
energy without entropy = -90.41347295 energy(sigma->0) = -90.39599215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3542682E-03 (-0.9367446E-05)
number of electron 50.0000094 magnetization
augmentation part 2.0433832 magnetization
Broyden mixing:
rms(total) = 0.10366E-02 rms(broyden)= 0.10349E-02
rms(prec ) = 0.15070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
6.7416 3.4872 2.5297 2.1911 1.1680 1.1680 1.0000 1.0000 1.1780 1.1780
1.0642 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2863.31970444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37177241
PAW double counting = 5731.73368044 -5670.28298438
entropy T*S EENTRO = 0.02617490
eigenvalues EBANDS = -560.41812640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38760602 eV
energy without entropy = -90.41378093 energy(sigma->0) = -90.39633099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.1852257E-03 (-0.2675447E-05)
number of electron 50.0000094 magnetization
augmentation part 2.0433142 magnetization
Broyden mixing:
rms(total) = 0.42522E-03 rms(broyden)= 0.42461E-03
rms(prec ) = 0.67517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8863
7.0900 3.8038 2.6343 2.1039 1.5432 1.0897 1.0897 1.1656 1.1656 0.9671
0.9671 1.0099 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2863.33364166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37214402
PAW double counting = 5732.20713287 -5670.75662231
entropy T*S EENTRO = 0.02617151
eigenvalues EBANDS = -560.40455713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38779125 eV
energy without entropy = -90.41396276 energy(sigma->0) = -90.39651508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8032361E-04 (-0.9701713E-06)
number of electron 50.0000094 magnetization
augmentation part 2.0432627 magnetization
Broyden mixing:
rms(total) = 0.42779E-03 rms(broyden)= 0.42766E-03
rms(prec ) = 0.59617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
7.4021 4.0713 2.6401 2.2819 1.6652 1.0886 1.0886 0.9890 0.9890 1.1800
1.1800 1.1480 0.9067 0.9067 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2863.34172146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37287039
PAW double counting = 5732.52318758 -5671.07282447
entropy T*S EENTRO = 0.02616879
eigenvalues EBANDS = -560.39713386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38787157 eV
energy without entropy = -90.41404036 energy(sigma->0) = -90.39659450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5190199E-04 (-0.7541419E-06)
number of electron 50.0000094 magnetization
augmentation part 2.0432320 magnetization
Broyden mixing:
rms(total) = 0.42754E-03 rms(broyden)= 0.42742E-03
rms(prec ) = 0.54473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
7.5869 4.4092 2.6429 2.4181 1.6383 1.6383 1.0955 1.0955 1.0061 1.0061
1.1910 1.1910 1.0677 0.9569 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2863.32653472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37219066
PAW double counting = 5732.17724283 -5670.72685133
entropy T*S EENTRO = 0.02617290
eigenvalues EBANDS = -560.41172528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38792348 eV
energy without entropy = -90.41409638 energy(sigma->0) = -90.39664778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.2966695E-04 (-0.4667453E-06)
number of electron 50.0000094 magnetization
augmentation part 2.0433026 magnetization
Broyden mixing:
rms(total) = 0.27711E-03 rms(broyden)= 0.27702E-03
rms(prec ) = 0.35639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9230
7.7529 4.7108 2.7410 2.5272 2.1449 1.0628 1.0628 1.0061 1.0061 1.3509
1.1501 1.1501 1.1101 1.1101 0.9372 0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2863.31236765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37147227
PAW double counting = 5731.48944325 -5670.03881308
entropy T*S EENTRO = 0.02617980
eigenvalues EBANDS = -560.42544918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38795314 eV
energy without entropy = -90.41413294 energy(sigma->0) = -90.39667974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8418721E-05 (-0.2292487E-06)
number of electron 50.0000094 magnetization
augmentation part 2.0433026 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.86643026
-Hartree energ DENC = -2863.31588156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37174760
PAW double counting = 5731.43331232 -5669.98271531
entropy T*S EENTRO = 0.02618078
eigenvalues EBANDS = -560.42218684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38796156 eV
energy without entropy = -90.41414234 energy(sigma->0) = -90.39668849
--------------------------------------------------------------------------------------------------------
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 -79.7138 2 -79.6003 3 -79.5619 4 -79.6345 5 -93.0938
6 -93.0743 7 -92.9375 8 -92.6564 9 -39.6973 10 -39.6565
11 -39.5834 12 -39.6416 13 -39.4933 14 -39.4636 15 -39.6257
16 -39.5259 17 -39.5852 18 -43.9387
E-fermi : -5.7699 XC(G=0): -2.6629 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1986 2.00000
2 -23.9832 2.00000
3 -23.6045 2.00000
4 -23.3034 2.00000
5 -14.0735 2.00000
6 -13.2800 2.00000
7 -12.5099 2.00000
8 -11.4784 2.00000
9 -10.4556 2.00000
10 -9.9076 2.00000
11 -9.4252 2.00000
12 -9.2006 2.00000
13 -8.9762 2.00000
14 -8.7601 2.00000
15 -8.2214 2.00000
16 -8.0792 2.00000
17 -7.8288 2.00000
18 -7.4679 2.00000
19 -7.2133 2.00000
20 -6.9400 2.00000
21 -6.6735 2.00000
22 -6.3881 2.00011
23 -6.2711 2.00226
24 -6.0450 2.06526
25 -5.9110 1.92334
26 -0.0776 0.00000
27 0.2032 0.00000
28 0.5571 0.00000
29 0.6386 0.00000
30 0.7702 0.00000
31 1.1578 0.00000
32 1.4392 0.00000
33 1.5051 0.00000
34 1.6545 0.00000
35 1.6711 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1991 2.00000
2 -23.9837 2.00000
3 -23.6050 2.00000
4 -23.3039 2.00000
5 -14.0737 2.00000
6 -13.2804 2.00000
7 -12.5103 2.00000
8 -11.4789 2.00000
9 -10.4545 2.00000
10 -9.9088 2.00000
11 -9.4272 2.00000
12 -9.2005 2.00000
13 -8.9753 2.00000
14 -8.7609 2.00000
15 -8.2220 2.00000
16 -8.0796 2.00000
17 -7.8295 2.00000
18 -7.4680 2.00000
19 -7.2150 2.00000
20 -6.9415 2.00000
21 -6.6742 2.00000
22 -6.3893 2.00011
23 -6.2724 2.00219
24 -6.0401 2.06681
25 -5.9177 1.94544
26 0.0683 0.00000
27 0.2632 0.00000
28 0.5076 0.00000
29 0.6088 0.00000
30 0.7501 0.00000
31 0.9664 0.00000
32 1.2906 0.00000
33 1.4340 0.00000
34 1.6613 0.00000
35 1.7365 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1991 2.00000
2 -23.9837 2.00000
3 -23.6049 2.00000
4 -23.3039 2.00000
5 -14.0733 2.00000
6 -13.2803 2.00000
7 -12.5114 2.00000
8 -11.4792 2.00000
9 -10.4525 2.00000
10 -9.9088 2.00000
11 -9.4280 2.00000
12 -9.2034 2.00000
13 -8.9750 2.00000
14 -8.7573 2.00000
15 -8.2223 2.00000
16 -8.0820 2.00000
17 -7.8306 2.00000
18 -7.4696 2.00000
19 -7.2129 2.00000
20 -6.9439 2.00000
21 -6.6726 2.00000
22 -6.3892 2.00011
23 -6.2673 2.00245
24 -6.0465 2.06475
25 -5.9097 1.91904
26 -0.0366 0.00000
27 0.2496 0.00000
28 0.4890 0.00000
29 0.6679 0.00000
30 0.9328 0.00000
31 1.0353 0.00000
32 1.1271 0.00000
33 1.5776 0.00000
34 1.6317 0.00000
35 1.6913 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1993 2.00000
2 -23.9837 2.00000
3 -23.6049 2.00000
4 -23.3038 2.00000
5 -14.0738 2.00000
6 -13.2801 2.00000
7 -12.5105 2.00000
8 -11.4790 2.00000
9 -10.4555 2.00000
10 -9.9080 2.00000
11 -9.4260 2.00000
12 -9.2018 2.00000
13 -8.9749 2.00000
14 -8.7621 2.00000
15 -8.2195 2.00000
16 -8.0817 2.00000
17 -7.8291 2.00000
18 -7.4684 2.00000
19 -7.2159 2.00000
20 -6.9403 2.00000
21 -6.6725 2.00000
22 -6.3888 2.00011
23 -6.2722 2.00220
24 -6.0463 2.06483
25 -5.9117 1.92589
26 -0.0248 0.00000
27 0.2209 0.00000
28 0.5215 0.00000
29 0.6963 0.00000
30 0.7431 0.00000
31 1.1156 0.00000
32 1.2690 0.00000
33 1.5163 0.00000
34 1.5227 0.00000
35 1.7422 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1991 2.00000
2 -23.9836 2.00000
3 -23.6049 2.00000
4 -23.3039 2.00000
5 -14.0734 2.00000
6 -13.2802 2.00000
7 -12.5114 2.00000
8 -11.4794 2.00000
9 -10.4510 2.00000
10 -9.9095 2.00000
11 -9.4296 2.00000
12 -9.2027 2.00000
13 -8.9736 2.00000
14 -8.7577 2.00000
15 -8.2225 2.00000
16 -8.0820 2.00000
17 -7.8308 2.00000
18 -7.4690 2.00000
19 -7.2137 2.00000
20 -6.9446 2.00000
21 -6.6724 2.00000
22 -6.3893 2.00011
23 -6.2677 2.00243
24 -6.0409 2.06656
25 -5.9156 1.93887
26 0.0902 0.00000
27 0.2904 0.00000
28 0.5326 0.00000
29 0.6251 0.00000
30 0.8126 0.00000
31 1.0198 0.00000
32 1.1986 0.00000
33 1.3514 0.00000
34 1.4614 0.00000
35 1.6768 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.9836 2.00000
3 -23.6050 2.00000
4 -23.3039 2.00000
5 -14.0734 2.00000
6 -13.2800 2.00000
7 -12.5116 2.00000
8 -11.4792 2.00000
9 -10.4520 2.00000
10 -9.9088 2.00000
11 -9.4284 2.00000
12 -9.2041 2.00000
13 -8.9729 2.00000
14 -8.7588 2.00000
15 -8.2198 2.00000
16 -8.0841 2.00000
17 -7.8303 2.00000
18 -7.4695 2.00000
19 -7.2147 2.00000
20 -6.9434 2.00000
21 -6.6710 2.00000
22 -6.3893 2.00011
23 -6.2676 2.00244
24 -6.0471 2.06456
25 -5.9097 1.91881
26 -0.0219 0.00000
27 0.2631 0.00000
28 0.5512 0.00000
29 0.6845 0.00000
30 0.8546 0.00000
31 1.0581 0.00000
32 1.2685 0.00000
33 1.3816 0.00000
34 1.5487 0.00000
35 1.6308 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1991 2.00000
2 -23.9837 2.00000
3 -23.6049 2.00000
4 -23.3039 2.00000
5 -14.0738 2.00000
6 -13.2801 2.00000
7 -12.5106 2.00000
8 -11.4790 2.00000
9 -10.4541 2.00000
10 -9.9087 2.00000
11 -9.4274 2.00000
12 -9.2011 2.00000
13 -8.9736 2.00000
14 -8.7623 2.00000
15 -8.2196 2.00000
16 -8.0817 2.00000
17 -7.8292 2.00000
18 -7.4677 2.00000
19 -7.2168 2.00000
20 -6.9410 2.00000
21 -6.6727 2.00000
22 -6.3893 2.00011
23 -6.2726 2.00218
24 -6.0404 2.06674
25 -5.9179 1.94588
26 0.0741 0.00000
27 0.2810 0.00000
28 0.5600 0.00000
29 0.6484 0.00000
30 0.7975 0.00000
31 1.0210 0.00000
32 1.2451 0.00000
33 1.3901 0.00000
34 1.4791 0.00000
35 1.6606 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1986 2.00000
2 -23.9832 2.00000
3 -23.6046 2.00000
4 -23.3035 2.00000
5 -14.0733 2.00000
6 -13.2797 2.00000
7 -12.5114 2.00000
8 -11.4790 2.00000
9 -10.4504 2.00000
10 -9.9093 2.00000
11 -9.4295 2.00000
12 -9.2031 2.00000
13 -8.9714 2.00000
14 -8.7586 2.00000
15 -8.2195 2.00000
16 -8.0837 2.00000
17 -7.8302 2.00000
18 -7.4681 2.00000
19 -7.2152 2.00000
20 -6.9436 2.00000
21 -6.6704 2.00000
22 -6.3891 2.00011
23 -6.2676 2.00244
24 -6.0408 2.06660
25 -5.9151 1.93716
26 0.0882 0.00000
27 0.3011 0.00000
28 0.5509 0.00000
29 0.6459 0.00000
30 0.9019 0.00000
31 1.0987 0.00000
32 1.2262 0.00000
33 1.3581 0.00000
34 1.3985 0.00000
35 1.6912 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
13.686 -16.769 -0.032 -0.014 0.006 0.040 0.017 -0.008
-16.769 20.577 0.041 0.018 -0.008 -0.052 -0.022 0.010
-0.032 0.041 -10.254 0.027 -0.050 12.667 -0.036 0.066
-0.014 0.018 0.027 -10.262 0.067 -0.036 12.678 -0.089
0.006 -0.008 -0.050 0.067 -10.338 0.066 -0.089 12.779
0.040 -0.052 12.667 -0.036 0.066 -15.567 0.048 -0.089
0.017 -0.022 -0.036 12.678 -0.089 0.048 -15.582 0.120
-0.008 0.010 0.066 -0.089 12.779 -0.089 0.120 -15.717
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.111 0.048 -0.021 0.045 0.020 -0.008
0.583 0.141 0.103 0.045 -0.019 0.020 0.009 -0.004
0.111 0.103 2.285 -0.052 0.099 0.286 -0.036 0.067
0.048 0.045 -0.052 2.308 -0.140 -0.036 0.298 -0.092
-0.021 -0.019 0.099 -0.140 2.454 0.067 -0.092 0.400
0.045 0.020 0.286 -0.036 0.067 0.041 -0.010 0.019
0.020 0.009 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.008 -0.004 0.067 -0.092 0.400 0.019 -0.026 0.074
------------------------ 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 -86.84809 951.54860 26.16387 18.51077 -156.65535 -624.01686
Hartree 674.64339 1385.40802 803.27352 11.32118 -77.03173 -461.48591
E(xc) -204.19833 -203.50955 -204.33858 -0.04099 -0.25333 -0.27692
Local -1170.87295 -2890.59523 -1418.55709 -34.89473 220.14308 1078.51848
n-local 15.65185 16.87852 16.82940 -0.32251 -0.47336 0.76370
augment 7.59700 6.48770 7.73402 0.45140 0.74654 -0.00376
Kinetic 753.29872 723.03557 758.45516 5.25476 13.39712 5.96129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1953597 -3.2133240 -2.9066439 0.2798857 -0.1270173 -0.5399742
in kB -5.1195328 -5.1483148 -4.6569589 0.4484266 -0.2035043 -0.8651344
external PRESSURE = -4.9749355 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.162E+03 0.537E+02 0.455E+02 -.176E+03 -.593E+02 -.238E+01 0.131E+02 0.561E+01 -.591E-04 -.451E-03 0.878E-04
-.159E+02 -.402E+02 0.131E+03 -.404E+00 0.365E+02 -.141E+03 0.164E+02 0.358E+01 0.101E+02 -.108E-04 0.624E-04 -.136E-03
0.486E+02 0.830E+02 -.164E+03 -.423E+02 -.905E+02 0.181E+03 -.629E+01 0.743E+01 -.170E+02 -.134E-03 -.407E-03 -.171E-04
-.759E+01 -.154E+03 -.442E+00 0.449E+02 0.151E+03 -.262E+01 -.373E+02 0.356E+01 0.274E+01 -.171E-03 -.544E-05 0.164E-03
0.100E+03 0.146E+03 0.314E+01 -.103E+03 -.148E+03 -.376E+01 0.251E+01 0.241E+01 0.758E+00 -.573E-03 -.236E-03 0.426E-03
-.158E+03 0.629E+02 0.335E+02 0.162E+03 -.636E+02 -.340E+02 -.393E+01 0.727E+00 0.366E+00 0.744E-03 -.274E-03 -.963E-04
0.979E+02 -.564E+02 -.138E+03 -.100E+03 0.584E+02 0.140E+03 0.209E+01 -.219E+01 -.161E+01 0.191E-04 -.240E-03 -.137E-04
-.500E+02 -.143E+03 0.492E+02 0.511E+02 0.146E+03 -.493E+02 -.118E+01 -.321E+01 -.234E-02 0.521E-04 0.635E-03 -.157E-04
0.482E+01 0.456E+02 -.206E+02 -.454E+01 -.485E+02 0.220E+02 -.287E+00 0.286E+01 -.142E+01 -.486E-04 -.353E-04 -.165E-04
0.445E+02 0.154E+02 0.274E+02 -.471E+02 -.153E+02 -.294E+02 0.251E+01 -.108E+00 0.193E+01 -.364E-04 -.477E-04 0.344E-04
-.299E+02 0.277E+02 0.363E+02 0.311E+02 -.294E+02 -.388E+02 -.125E+01 0.164E+01 0.243E+01 0.651E-04 -.784E-04 0.205E-04
-.453E+02 0.119E+01 -.265E+02 0.474E+02 -.672E+00 0.287E+02 -.213E+01 -.518E+00 -.222E+01 0.725E-04 -.547E-04 -.161E-04
0.497E+02 -.854E+01 -.125E+02 -.527E+02 0.873E+01 0.125E+02 0.308E+01 -.232E+00 0.744E-01 -.342E-04 -.386E-04 0.214E-05
-.669E+01 -.153E+02 -.471E+02 0.788E+01 0.160E+02 0.499E+02 -.125E+01 -.706E+00 -.284E+01 0.251E-05 -.113E-04 0.179E-04
0.241E+02 -.301E+02 0.213E+02 -.266E+02 0.315E+02 -.220E+02 0.261E+01 -.140E+01 0.777E+00 0.592E-04 0.637E-04 0.256E-04
-.295E+02 -.186E+02 0.301E+02 0.315E+02 0.192E+02 -.323E+02 -.209E+01 -.548E+00 0.216E+01 -.256E-04 0.713E-04 0.145E-04
-.246E+02 -.286E+02 -.236E+02 0.257E+02 0.297E+02 0.263E+02 -.104E+01 -.113E+01 -.271E+01 -.368E-04 0.702E-04 -.553E-04
0.656E+02 -.700E+02 0.439E+02 -.704E+02 0.747E+02 -.477E+02 0.505E+01 -.490E+01 0.401E+01 0.284E-04 0.192E-04 0.278E-04
-----------------------------------------------------------------------------------------------
0.250E+02 -.204E+02 -.318E+01 -.426E-13 -.142E-13 -.853E-13 -.250E+02 0.204E+02 0.319E+01 -.865E-04 -.957E-03 0.454E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59828 2.59393 4.93261 0.070756 -0.017996 -0.064528
5.28029 4.92272 3.74051 0.029745 -0.134957 0.039214
3.09263 3.50091 6.98821 0.011477 -0.057833 -0.059391
3.24420 6.06807 6.15049 -0.070832 0.427568 -0.315205
3.25001 2.34912 5.82435 -0.028367 0.204121 0.141128
5.82276 3.48956 4.32481 0.076545 0.034834 -0.098602
2.63212 5.05104 7.29775 -0.193178 -0.145023 0.212182
5.56477 6.54327 3.65874 -0.048465 0.165837 -0.103554
3.37818 1.02514 6.48382 -0.003653 0.001756 0.045442
2.07216 2.39864 4.91971 -0.069581 -0.022611 -0.068131
6.40724 2.72220 3.19517 0.009184 -0.038900 -0.010343
6.83972 3.74148 5.38850 -0.041960 -0.003644 0.030320
1.14044 5.16849 7.25965 0.061249 -0.043378 0.081521
3.21301 5.38433 8.62841 -0.057498 -0.013987 -0.090882
4.28652 7.22803 3.28661 0.086108 -0.052247 0.037008
6.59097 6.80943 2.59934 -0.069133 -0.010176 0.028156
6.07539 7.08232 4.95121 -0.001721 -0.025152 0.037261
2.61219 6.64651 5.68069 0.239323 -0.268211 0.158404
-----------------------------------------------------------------------------------
total drift: 0.013151 -0.003874 0.009391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3879615609 eV
energy without entropy= -90.4141423430 energy(sigma->0) = -90.39668849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.235 2.972 0.005 4.212
3 1.236 2.972 0.005 4.213
4 1.244 2.948 0.010 4.201
5 0.671 0.959 0.310 1.939
6 0.669 0.960 0.312 1.941
7 0.674 0.960 0.300 1.934
8 0.686 0.975 0.203 1.864
9 0.152 0.001 0.000 0.153
10 0.153 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 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.861
User time (sec): 159.585
System time (sec): 1.276
Elapsed time (sec): 161.146
Maximum memory used (kb): 888432.
Average memory used (kb): N/A
Minor page faults: 186800
Major page faults: 0
Voluntary context switches: 4067