./iterations/neb0_image06_iter91_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 00:43:16
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 0.470 0.223 0.491- 5 1.64 6 1.65
2 0.547 0.471 0.408- 6 1.61 8 1.63
3 0.325 0.353 0.680- 7 1.64 5 1.66
4 0.363 0.584 0.545- 7 1.65 8 1.70
5 0.331 0.223 0.578- 9 1.49 10 1.49 1 1.64 3 1.66
6 0.595 0.321 0.445- 11 1.48 12 1.49 2 1.61 1 1.65
7 0.295 0.515 0.678- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.498 0.621 0.448- 17 1.49 16 1.52 2 1.63 4 1.70
9 0.327 0.100 0.662- 5 1.49
10 0.215 0.231 0.484- 5 1.49
11 0.654 0.269 0.320- 6 1.48
12 0.690 0.329 0.559- 6 1.49
13 0.148 0.541 0.670- 7 1.50
14 0.354 0.571 0.802- 7 1.49
15 0.367 0.795 0.435-
16 0.505 0.679 0.307- 8 1.52
17 0.596 0.695 0.532- 8 1.49
18 0.330 0.750 0.488-
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)
0.469922410 0.223133760 0.490552830
0.546531490 0.471023100 0.408316520
0.325356790 0.353432560 0.680020280
0.363327200 0.583980750 0.544903260
0.331161310 0.223230440 0.577991080
0.594869910 0.321338050 0.444880880
0.294935950 0.514999460 0.677711290
0.497888280 0.621411850 0.447565820
0.327027660 0.100436950 0.662312680
0.215084110 0.230796980 0.484116650
0.654236690 0.269023580 0.319789160
0.690234560 0.329083190 0.558687130
0.147760540 0.540532560 0.670277130
0.354179290 0.571393720 0.802268260
0.366810450 0.794642800 0.434596610
0.505056600 0.678754900 0.306948140
0.595956180 0.694861490 0.532248760
0.329746650 0.750441840 0.487871520
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)
0.46992241 0.22313376 0.49055283
0.54653149 0.47102310 0.40831652
0.32535679 0.35343256 0.68002028
0.36332720 0.58398075 0.54490326
0.33116131 0.22323044 0.57799108
0.59486991 0.32133805 0.44488088
0.29493595 0.51499946 0.67771129
0.49788828 0.62141185 0.44756582
0.32702766 0.10043695 0.66231268
0.21508411 0.23079698 0.48411665
0.65423669 0.26902358 0.31978916
0.69023456 0.32908319 0.55868713
0.14776054 0.54053256 0.67027713
0.35417929 0.57139372 0.80226826
0.36681045 0.79464280 0.43459661
0.50505660 0.67875490 0.30694814
0.59595618 0.69486149 0.53224876
0.32974665 0.75044184 0.48787152
position of ions in cartesian coordinates (Angst):
4.69922410 2.23133760 4.90552830
5.46531490 4.71023100 4.08316520
3.25356790 3.53432560 6.80020280
3.63327200 5.83980750 5.44903260
3.31161310 2.23230440 5.77991080
5.94869910 3.21338050 4.44880880
2.94935950 5.14999460 6.77711290
4.97888280 6.21411850 4.47565820
3.27027660 1.00436950 6.62312680
2.15084110 2.30796980 4.84116650
6.54236690 2.69023580 3.19789160
6.90234560 3.29083190 5.58687130
1.47760540 5.40532560 6.70277130
3.54179290 5.71393720 8.02268260
3.66810450 7.94642800 4.34596610
5.05056600 6.78754900 3.06948140
5.95956180 6.94861490 5.32248760
3.29746650 7.50441840 4.87871520
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
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 : 632
total energy-change (2. order) : 0.3752693E+03 (-0.1430778E+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 = 1142.74317880
-Hartree energ DENC = -2933.24000609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55828568
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00442406
eigenvalues EBANDS = -267.51252408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.26932823 eV
energy without entropy = 375.27375230 energy(sigma->0) = 375.27080292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3716647E+03 (-0.3595256E+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 = 1142.74317880
-Hartree energ DENC = -2933.24000609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55828568
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00725842
eigenvalues EBANDS = -639.18893322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.60460158 eV
energy without entropy = 3.59734316 energy(sigma->0) = 3.60218211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9920031E+02 (-0.9887671E+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 = 1142.74317880
-Hartree energ DENC = -2933.24000609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55828568
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01612766
eigenvalues EBANDS = -738.39811405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59571002 eV
energy without entropy = -95.61183768 energy(sigma->0) = -95.60108590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4571500E+01 (-0.4560630E+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 = 1142.74317880
-Hartree energ DENC = -2933.24000609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55828568
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01970434
eigenvalues EBANDS = -742.97319074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16721003 eV
energy without entropy = -100.18691436 energy(sigma->0) = -100.17377814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9403035E-01 (-0.9398881E-01)
number of electron 50.0000001 magnetization
augmentation part 2.7024980 magnetization
Broyden mixing:
rms(total) = 0.22604E+01 rms(broyden)= 0.22595E+01
rms(prec ) = 0.27635E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -2933.24000609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55828568
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01933901
eigenvalues EBANDS = -743.06685577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26124038 eV
energy without entropy = -100.28057939 energy(sigma->0) = -100.26768672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8622337E+01 (-0.3095570E+01)
number of electron 50.0000003 magnetization
augmentation part 2.1356248 magnetization
Broyden mixing:
rms(total) = 0.11788E+01 rms(broyden)= 0.11784E+01
rms(prec ) = 0.13095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
1.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3035.90755967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.27242271
PAW double counting = 3143.57876721 -3081.96107002
entropy T*S EENTRO = 0.02592532
eigenvalues EBANDS = -637.02571918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63890364 eV
energy without entropy = -91.66482896 energy(sigma->0) = -91.64754541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8223549E+00 (-0.1731746E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0448644 magnetization
Broyden mixing:
rms(total) = 0.48046E+00 rms(broyden)= 0.48039E+00
rms(prec ) = 0.58541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
1.1240 1.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3062.93541524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.38594902
PAW double counting = 4835.23005908 -4773.73411349
entropy T*S EENTRO = 0.02642275
eigenvalues EBANDS = -611.16778091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81654879 eV
energy without entropy = -90.84297154 energy(sigma->0) = -90.82535637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3784143E+00 (-0.5168260E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0649286 magnetization
Broyden mixing:
rms(total) = 0.16847E+00 rms(broyden)= 0.16845E+00
rms(prec ) = 0.23033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.1925 1.1085 1.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3078.65482410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61893049
PAW double counting = 5567.59594965 -5506.09984004
entropy T*S EENTRO = 0.02363782
eigenvalues EBANDS = -596.30031831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43813450 eV
energy without entropy = -90.46177232 energy(sigma->0) = -90.44601378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9273913E-01 (-0.1344109E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0668812 magnetization
Broyden mixing:
rms(total) = 0.42170E-01 rms(broyden)= 0.42149E-01
rms(prec ) = 0.86826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
2.3910 1.0916 1.0916 1.6028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3095.26310944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63691075
PAW double counting = 5875.53600283 -5814.09194509
entropy T*S EENTRO = 0.02174083
eigenvalues EBANDS = -580.56332525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34539538 eV
energy without entropy = -90.36713621 energy(sigma->0) = -90.35264232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9430790E-02 (-0.4012999E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0576967 magnetization
Broyden mixing:
rms(total) = 0.29767E-01 rms(broyden)= 0.29755E-01
rms(prec ) = 0.54800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
2.4203 2.4203 0.9491 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3104.45082095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99453623
PAW double counting = 5886.37610668 -5824.94289071
entropy T*S EENTRO = 0.02167208
eigenvalues EBANDS = -571.71289790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33596459 eV
energy without entropy = -90.35763667 energy(sigma->0) = -90.34318861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4453374E-02 (-0.1241696E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0646937 magnetization
Broyden mixing:
rms(total) = 0.16347E-01 rms(broyden)= 0.16336E-01
rms(prec ) = 0.32033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.6065 2.2571 1.0077 1.1169 1.1473 1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3106.63510699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94395577
PAW double counting = 5805.03421462 -5743.55679211
entropy T*S EENTRO = 0.02270413
eigenvalues EBANDS = -569.52772337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34041796 eV
energy without entropy = -90.36312209 energy(sigma->0) = -90.34798601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1606121E-02 (-0.2289770E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0632071 magnetization
Broyden mixing:
rms(total) = 0.11565E-01 rms(broyden)= 0.11564E-01
rms(prec ) = 0.23222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6747
3.0871 2.7114 1.3315 1.3315 0.9666 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3108.80166408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02439092
PAW double counting = 5823.82623938 -5762.35158434
entropy T*S EENTRO = 0.02238629
eigenvalues EBANDS = -567.44012225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34202408 eV
energy without entropy = -90.36441037 energy(sigma->0) = -90.34948618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.4640533E-02 (-0.3035680E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0624791 magnetization
Broyden mixing:
rms(total) = 0.81194E-02 rms(broyden)= 0.81145E-02
rms(prec ) = 0.13467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
3.4641 2.5079 1.9858 0.9124 1.0963 1.0963 1.0525 1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3110.76562634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03695919
PAW double counting = 5816.98686546 -5755.50252642
entropy T*S EENTRO = 0.02167695
eigenvalues EBANDS = -565.50234343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34666462 eV
energy without entropy = -90.36834156 energy(sigma->0) = -90.35389026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1685281E-02 (-0.4607163E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0618644 magnetization
Broyden mixing:
rms(total) = 0.53388E-02 rms(broyden)= 0.53382E-02
rms(prec ) = 0.92233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
4.2280 2.5120 2.3611 1.1550 1.1550 0.9338 0.9646 1.1182 1.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3111.53731914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06178210
PAW double counting = 5827.14494137 -5765.66224443
entropy T*S EENTRO = 0.02195470
eigenvalues EBANDS = -564.75579449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34834990 eV
energy without entropy = -90.37030460 energy(sigma->0) = -90.35566813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2991279E-02 (-0.9035553E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0610747 magnetization
Broyden mixing:
rms(total) = 0.35855E-02 rms(broyden)= 0.35809E-02
rms(prec ) = 0.56834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8175
5.3535 2.6959 2.2846 1.5734 0.9781 0.9781 1.0851 1.0851 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3112.10132644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06908563
PAW double counting = 5828.55410006 -5767.07408602
entropy T*S EENTRO = 0.02240482
eigenvalues EBANDS = -564.19984922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35134118 eV
energy without entropy = -90.37374600 energy(sigma->0) = -90.35880945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1603381E-02 (-0.2067622E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0615916 magnetization
Broyden mixing:
rms(total) = 0.25602E-02 rms(broyden)= 0.25598E-02
rms(prec ) = 0.37997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
5.8907 2.7422 2.3662 1.6633 1.0678 1.0678 0.8972 1.0168 1.0168 1.0579
1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3112.12601953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05991053
PAW double counting = 5824.96547583 -5763.48508402
entropy T*S EENTRO = 0.02232001
eigenvalues EBANDS = -564.16787736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35294456 eV
energy without entropy = -90.37526457 energy(sigma->0) = -90.36038456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5444459E-03 (-0.1116498E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0615365 magnetization
Broyden mixing:
rms(total) = 0.14790E-02 rms(broyden)= 0.14776E-02
rms(prec ) = 0.23849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8875
6.4026 2.8635 2.1614 2.1614 1.0849 1.0849 1.3541 1.3541 0.9448 0.9795
1.1293 1.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3112.15262354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05955824
PAW double counting = 5825.89662735 -5764.41647103
entropy T*S EENTRO = 0.02212901
eigenvalues EBANDS = -564.14103902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35348900 eV
energy without entropy = -90.37561801 energy(sigma->0) = -90.36086534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.8186944E-03 (-0.1858546E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0618590 magnetization
Broyden mixing:
rms(total) = 0.17741E-02 rms(broyden)= 0.17728E-02
rms(prec ) = 0.23517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9213
7.2118 3.5070 2.6088 2.1053 1.0779 1.0779 1.2649 1.1220 1.1220 0.9501
0.9501 0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3112.03629055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05215162
PAW double counting = 5823.65147417 -5762.17034748
entropy T*S EENTRO = 0.02207134
eigenvalues EBANDS = -564.25169679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35430770 eV
energy without entropy = -90.37637903 energy(sigma->0) = -90.36166481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.8503824E-04 (-0.2394587E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0618217 magnetization
Broyden mixing:
rms(total) = 0.11586E-02 rms(broyden)= 0.11585E-02
rms(prec ) = 0.14954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9008
7.3374 3.7244 2.6367 2.1502 1.5990 1.1097 1.1097 1.1108 1.1108 0.9580
0.9580 0.9253 0.9405 0.9405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3112.08482323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05425473
PAW double counting = 5824.90546107 -5763.42497710
entropy T*S EENTRO = 0.02209158
eigenvalues EBANDS = -564.20472978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35439273 eV
energy without entropy = -90.37648432 energy(sigma->0) = -90.36175660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.8792304E-04 (-0.4376017E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0616443 magnetization
Broyden mixing:
rms(total) = 0.53438E-03 rms(broyden)= 0.53266E-03
rms(prec ) = 0.71016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8947
7.4912 4.0280 2.6063 2.2834 1.7144 1.1031 1.1031 1.0514 1.0514 0.9356
0.9356 1.0887 1.0887 0.9695 0.9695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3112.08069175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05429480
PAW double counting = 5825.30299937 -5763.82262150
entropy T*S EENTRO = 0.02206888
eigenvalues EBANDS = -564.20886044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35448066 eV
energy without entropy = -90.37654954 energy(sigma->0) = -90.36183695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.5121647E-04 (-0.5080747E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0616661 magnetization
Broyden mixing:
rms(total) = 0.43177E-03 rms(broyden)= 0.43173E-03
rms(prec ) = 0.55600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9556
7.8345 4.3109 2.6417 2.3442 2.0682 1.6855 1.1202 1.1202 1.1133 1.1133
1.1719 0.9360 0.9799 0.9799 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3112.06291040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05345942
PAW double counting = 5825.03109387 -5763.55048435
entropy T*S EENTRO = 0.02205586
eigenvalues EBANDS = -564.22607627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35453187 eV
energy without entropy = -90.37658774 energy(sigma->0) = -90.36188383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.3727585E-04 (-0.4402738E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0616591 magnetization
Broyden mixing:
rms(total) = 0.26271E-03 rms(broyden)= 0.26267E-03
rms(prec ) = 0.33904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
7.8805 4.8876 2.9150 2.5933 1.9943 1.7006 0.9533 0.9533 1.1099 1.1099
1.1124 1.1124 1.1511 1.1511 0.9580 0.9580 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3112.06806688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05394406
PAW double counting = 5825.16604344 -5763.68548804
entropy T*S EENTRO = 0.02206930
eigenvalues EBANDS = -564.22140102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35456915 eV
energy without entropy = -90.37663845 energy(sigma->0) = -90.36192558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.7469340E-05 (-0.3058351E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0616591 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.74317880
-Hartree energ DENC = -3112.06487201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05381160
PAW double counting = 5824.97659919 -5763.49602118
entropy T*S EENTRO = 0.02207856
eigenvalues EBANDS = -564.22450277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35457662 eV
energy without entropy = -90.37665518 energy(sigma->0) = -90.36193614
--------------------------------------------------------------------------------------------------------
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 -79.6531 2 -79.5939 3 -79.5760 4 -79.5781 5 -93.0923
6 -93.0123 7 -93.0806 8 -93.4177 9 -39.6509 10 -39.5736
11 -39.6345 12 -39.6195 13 -39.5743 14 -39.5866 15 -40.6872
16 -39.6980 17 -39.8061 18 -41.1173
E-fermi : -5.6644 XC(G=0): -2.5700 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2689 2.00000
2 -23.7471 2.00000
3 -23.6604 2.00000
4 -23.1114 2.00000
5 -14.3278 2.00000
6 -13.0933 2.00000
7 -12.9778 2.00000
8 -11.2482 2.00000
9 -10.7133 2.00000
10 -9.9633 2.00000
11 -9.5413 2.00000
12 -9.2168 2.00000
13 -9.1225 2.00000
14 -8.8930 2.00000
15 -8.4698 2.00000
16 -8.3802 2.00000
17 -8.0357 2.00000
18 -7.4827 2.00000
19 -7.4489 2.00000
20 -7.0315 2.00000
21 -6.9370 2.00000
22 -6.4612 2.00000
23 -6.1475 2.00335
24 -5.9973 2.04025
25 -5.8169 1.95956
26 -0.0255 0.00000
27 0.2638 0.00000
28 0.4799 0.00000
29 0.6426 0.00000
30 0.8056 0.00000
31 1.3169 0.00000
32 1.3991 0.00000
33 1.4886 0.00000
34 1.5630 0.00000
35 1.6916 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2693 2.00000
2 -23.7476 2.00000
3 -23.6608 2.00000
4 -23.1119 2.00000
5 -14.3280 2.00000
6 -13.0937 2.00000
7 -12.9781 2.00000
8 -11.2487 2.00000
9 -10.7135 2.00000
10 -9.9628 2.00000
11 -9.5424 2.00000
12 -9.2177 2.00000
13 -9.1233 2.00000
14 -8.8927 2.00000
15 -8.4708 2.00000
16 -8.3804 2.00000
17 -8.0361 2.00000
18 -7.4836 2.00000
19 -7.4499 2.00000
20 -7.0324 2.00000
21 -6.9380 2.00000
22 -6.4620 2.00000
23 -6.1481 2.00330
24 -5.9962 2.04074
25 -5.8213 1.97209
26 0.1292 0.00000
27 0.2780 0.00000
28 0.4470 0.00000
29 0.6634 0.00000
30 0.8040 0.00000
31 0.9898 0.00000
32 1.3578 0.00000
33 1.4238 0.00000
34 1.5497 0.00000
35 1.7436 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2693 2.00000
2 -23.7476 2.00000
3 -23.6609 2.00000
4 -23.1118 2.00000
5 -14.3266 2.00000
6 -13.0982 2.00000
7 -12.9779 2.00000
8 -11.2396 2.00000
9 -10.7091 2.00000
10 -9.9758 2.00000
11 -9.5488 2.00000
12 -9.2284 2.00000
13 -9.1209 2.00000
14 -8.8934 2.00000
15 -8.4703 2.00000
16 -8.3493 2.00000
17 -8.0490 2.00000
18 -7.4719 2.00000
19 -7.4483 2.00000
20 -7.0361 2.00000
21 -6.9342 2.00000
22 -6.4681 2.00000
23 -6.1617 2.00246
24 -6.0046 2.03699
25 -5.8107 1.94092
26 0.0739 0.00000
27 0.3340 0.00000
28 0.5190 0.00000
29 0.5696 0.00000
30 0.9482 0.00000
31 1.2350 0.00000
32 1.2749 0.00000
33 1.4058 0.00000
34 1.6255 0.00000
35 1.6684 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2693 2.00000
2 -23.7476 2.00000
3 -23.6608 2.00000
4 -23.1118 2.00000
5 -14.3280 2.00000
6 -13.0936 2.00000
7 -12.9780 2.00000
8 -11.2487 2.00000
9 -10.7137 2.00000
10 -9.9637 2.00000
11 -9.5417 2.00000
12 -9.2172 2.00000
13 -9.1240 2.00000
14 -8.8931 2.00000
15 -8.4690 2.00000
16 -8.3806 2.00000
17 -8.0370 2.00000
18 -7.4835 2.00000
19 -7.4498 2.00000
20 -7.0327 2.00000
21 -6.9357 2.00000
22 -6.4621 2.00000
23 -6.1499 2.00318
24 -5.9978 2.04002
25 -5.8188 1.96521
26 0.1175 0.00000
27 0.2584 0.00000
28 0.5222 0.00000
29 0.6133 0.00000
30 0.8187 0.00000
31 0.8568 0.00000
32 1.3571 0.00000
33 1.5301 0.00000
34 1.6846 0.00000
35 1.7217 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2692 2.00000
2 -23.7477 2.00000
3 -23.6608 2.00000
4 -23.1118 2.00000
5 -14.3266 2.00000
6 -13.0984 2.00000
7 -12.9779 2.00000
8 -11.2395 2.00000
9 -10.7085 2.00000
10 -9.9750 2.00000
11 -9.5494 2.00000
12 -9.2288 2.00000
13 -9.1213 2.00000
14 -8.8928 2.00000
15 -8.4706 2.00000
16 -8.3489 2.00000
17 -8.0490 2.00000
18 -7.4719 2.00000
19 -7.4486 2.00000
20 -7.0363 2.00000
21 -6.9346 2.00000
22 -6.4675 2.00000
23 -6.1618 2.00245
24 -6.0025 2.03791
25 -5.8145 1.95247
26 0.2365 0.00000
27 0.3359 0.00000
28 0.5780 0.00000
29 0.6183 0.00000
30 0.8732 0.00000
31 0.9396 0.00000
32 1.3181 0.00000
33 1.4117 0.00000
34 1.4738 0.00000
35 1.6205 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2692 2.00000
2 -23.7477 2.00000
3 -23.6609 2.00000
4 -23.1118 2.00000
5 -14.3266 2.00000
6 -13.0983 2.00000
7 -12.9778 2.00000
8 -11.2396 2.00000
9 -10.7088 2.00000
10 -9.9759 2.00000
11 -9.5487 2.00000
12 -9.2283 2.00000
13 -9.1221 2.00000
14 -8.8932 2.00000
15 -8.4690 2.00000
16 -8.3493 2.00000
17 -8.0498 2.00000
18 -7.4719 2.00000
19 -7.4483 2.00000
20 -7.0362 2.00000
21 -6.9322 2.00000
22 -6.4680 2.00000
23 -6.1630 2.00239
24 -6.0043 2.03712
25 -5.8120 1.94482
26 0.1939 0.00000
27 0.3692 0.00000
28 0.4746 0.00000
29 0.6114 0.00000
30 0.9500 0.00000
31 0.9914 0.00000
32 1.2616 0.00000
33 1.4174 0.00000
34 1.5726 0.00000
35 1.6428 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2692 2.00000
2 -23.7475 2.00000
3 -23.6609 2.00000
4 -23.1120 2.00000
5 -14.3280 2.00000
6 -13.0937 2.00000
7 -12.9781 2.00000
8 -11.2487 2.00000
9 -10.7133 2.00000
10 -9.9628 2.00000
11 -9.5422 2.00000
12 -9.2175 2.00000
13 -9.1246 2.00000
14 -8.8926 2.00000
15 -8.4693 2.00000
16 -8.3803 2.00000
17 -8.0368 2.00000
18 -7.4836 2.00000
19 -7.4502 2.00000
20 -7.0328 2.00000
21 -6.9361 2.00000
22 -6.4619 2.00000
23 -6.1495 2.00321
24 -5.9959 2.04088
25 -5.8226 1.97536
26 0.1818 0.00000
27 0.2855 0.00000
28 0.5481 0.00000
29 0.6820 0.00000
30 0.8248 0.00000
31 0.9546 0.00000
32 1.2311 0.00000
33 1.4000 0.00000
34 1.4739 0.00000
35 1.6305 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2688 2.00000
2 -23.7473 2.00000
3 -23.6605 2.00000
4 -23.1114 2.00000
5 -14.3265 2.00000
6 -13.0981 2.00000
7 -12.9777 2.00000
8 -11.2391 2.00000
9 -10.7081 2.00000
10 -9.9747 2.00000
11 -9.5490 2.00000
12 -9.2283 2.00000
13 -9.1223 2.00000
14 -8.8922 2.00000
15 -8.4689 2.00000
16 -8.3486 2.00000
17 -8.0493 2.00000
18 -7.4714 2.00000
19 -7.4480 2.00000
20 -7.0359 2.00000
21 -6.9322 2.00000
22 -6.4671 2.00000
23 -6.1626 2.00241
24 -6.0017 2.03828
25 -5.8152 1.95462
26 0.3166 0.00000
27 0.3340 0.00000
28 0.5810 0.00000
29 0.6074 0.00000
30 0.9662 0.00000
31 1.0453 0.00000
32 1.2353 0.00000
33 1.2896 0.00000
34 1.5237 0.00000
35 1.5785 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
13.673 -16.753 -0.045 -0.020 0.009 0.057 0.026 -0.011
-16.753 20.557 0.057 0.026 -0.011 -0.072 -0.033 0.014
-0.045 0.057 -10.249 0.014 -0.040 12.660 -0.019 0.054
-0.020 0.026 0.014 -10.246 0.061 -0.019 12.656 -0.082
0.009 -0.011 -0.040 0.061 -10.332 0.054 -0.082 12.771
0.057 -0.072 12.660 -0.019 0.054 -15.557 0.026 -0.072
0.026 -0.033 -0.019 12.656 -0.082 0.026 -15.552 0.110
-0.011 0.014 0.054 -0.082 12.771 -0.072 0.110 -15.707
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.157 0.073 -0.032 0.064 0.029 -0.012
0.569 0.139 0.147 0.066 -0.027 0.029 0.013 -0.006
0.157 0.147 2.273 -0.030 0.078 0.287 -0.020 0.055
0.073 0.066 -0.030 2.285 -0.118 -0.020 0.286 -0.084
-0.032 -0.027 0.078 -0.118 2.444 0.055 -0.084 0.402
0.064 0.029 0.287 -0.020 0.055 0.041 -0.006 0.016
0.029 0.013 -0.020 0.286 -0.084 -0.006 0.042 -0.023
-0.012 -0.006 0.055 -0.084 0.402 0.016 -0.023 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 40.55113 1296.55487 -194.36496 -63.17889 -98.15534 -740.66434
Hartree 776.87486 1717.30101 617.89073 -51.82637 -62.82678 -486.77316
E(xc) -204.63471 -203.89256 -204.89598 -0.11723 -0.20877 -0.66154
Local -1397.41579 -3570.49507 -1012.42096 115.03972 156.61869 1205.19346
n-local 12.75219 14.49662 16.05583 1.22280 0.39537 0.00856
augment 7.91856 6.87479 7.78937 -0.20386 0.08731 0.74907
Kinetic 752.95050 733.06403 757.36886 -3.87189 4.40145 23.68579
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4701927 1.4367503 -5.0440584 -2.9357228 0.3119213 1.5378418
in kB -5.5598640 2.3019287 -8.0814760 -4.7035485 0.4997533 2.4638952
external PRESSURE = -3.7798038 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
-----------------------------------------------------------------------------------------------
-.448E+02 0.198E+03 0.662E+02 0.484E+02 -.216E+03 -.745E+02 -.335E+01 0.185E+02 0.823E+01 -.539E-04 -.528E-03 0.369E-04
-.117E+03 -.369E+02 0.160E+03 0.117E+03 0.380E+02 -.177E+03 0.690E+00 -.126E+01 0.164E+02 0.116E-03 0.158E-03 0.558E-04
0.702E+02 0.702E+02 -.197E+03 -.651E+02 -.769E+02 0.217E+03 -.503E+01 0.646E+01 -.200E+02 -.133E-03 -.874E-04 0.618E-03
0.973E+02 -.133E+03 0.439E+01 -.107E+03 0.139E+03 -.125E+02 0.977E+01 -.530E+01 0.781E+01 -.477E-03 0.468E-03 0.288E-03
0.117E+03 0.144E+03 -.120E+02 -.120E+03 -.146E+03 0.116E+02 0.241E+01 0.202E+01 0.579E+00 0.255E-04 0.370E-03 0.489E-03
-.171E+03 0.786E+02 0.415E+02 0.174E+03 -.779E+02 -.418E+02 -.337E+01 -.118E+01 0.451E+00 0.248E-03 -.129E-02 0.406E-03
0.109E+03 -.857E+02 -.139E+03 -.110E+03 0.869E+02 0.141E+03 0.157E+01 -.122E+01 -.257E+01 0.176E-03 -.405E-03 -.116E-03
-.656E+02 -.167E+03 0.620E+02 0.727E+02 0.167E+03 -.634E+02 -.740E+01 0.161E+00 0.166E+01 -.731E-03 0.116E-02 0.603E-03
0.110E+02 0.422E+02 -.275E+02 -.111E+02 -.447E+02 0.293E+02 0.919E-01 0.261E+01 -.181E+01 -.222E-04 -.499E-04 0.269E-04
0.460E+02 0.149E+02 0.275E+02 -.483E+02 -.148E+02 -.294E+02 0.242E+01 -.161E+00 0.196E+01 -.310E-04 -.122E-04 0.241E-04
-.315E+02 0.222E+02 0.415E+02 0.329E+02 -.235E+02 -.442E+02 -.129E+01 0.108E+01 0.276E+01 0.444E-04 -.107E-03 -.347E-04
-.467E+02 0.672E+01 -.292E+02 0.488E+02 -.663E+01 0.316E+02 -.201E+01 -.176E+00 -.242E+01 0.723E-04 -.479E-04 0.860E-04
0.514E+02 -.147E+02 -.113E+02 -.543E+02 0.151E+02 0.111E+02 0.309E+01 -.535E+00 0.148E+00 -.473E-04 0.161E-04 0.307E-04
-.664E+01 -.235E+02 -.491E+02 0.789E+01 0.247E+02 0.516E+02 -.126E+01 -.118E+01 -.266E+01 -.407E-05 0.246E-04 0.442E-04
0.360E+01 -.388E+02 0.254E+02 -.219E+01 0.419E+02 -.283E+02 -.193E+01 -.278E+01 0.313E+01 -.134E-04 0.253E-04 0.530E-04
-.778E+01 -.286E+02 0.458E+02 0.742E+01 0.297E+02 -.480E+02 -.312E+00 -.102E+01 0.281E+01 -.276E-04 0.141E-03 -.578E-04
-.388E+02 -.337E+02 -.188E+02 0.409E+02 0.353E+02 0.206E+02 -.211E+01 -.156E+01 -.178E+01 -.190E-04 0.854E-04 0.603E-04
0.303E+02 -.314E+02 -.224E+01 -.325E+02 0.300E+02 0.478E+01 0.247E+01 0.253E+01 -.322E+01 -.193E-04 -.441E-04 0.971E-04
-----------------------------------------------------------------------------------------------
0.555E+01 -.170E+02 -.115E+02 0.497E-13 -.711E-13 -.853E-13 -.554E+01 0.170E+02 0.115E+02 -.897E-03 -.128E-03 0.271E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69922 2.23134 4.90553 0.201673 0.111425 -0.137363
5.46531 4.71023 4.08317 0.355183 -0.134739 -0.182274
3.25357 3.53433 6.80020 -0.006374 -0.247035 -0.089680
3.63327 5.83981 5.44903 0.439772 -0.075500 -0.295984
3.31161 2.23230 5.77991 -0.225791 0.144367 0.194570
5.94870 3.21338 4.44881 0.048788 -0.508172 0.123490
2.94936 5.14999 6.77711 0.054745 0.029064 -0.084899
4.97888 6.21412 4.47566 -0.271606 -0.470918 0.284943
3.27028 1.00437 6.62313 0.034180 0.057959 -0.077498
2.15084 2.30797 4.84117 0.064409 -0.055524 0.023210
6.54237 2.69024 3.19789 0.065525 -0.255832 0.029721
6.90235 3.29083 5.58687 0.129775 -0.080776 0.027568
1.47761 5.40533 6.70277 0.137098 -0.044517 -0.019596
3.54179 5.71394 8.02268 -0.011399 0.014469 -0.066408
3.66810 7.94643 4.34597 -0.509395 0.335056 0.293200
5.05057 6.78755 3.06948 -0.669568 0.098180 0.589346
5.95956 6.94861 5.32249 -0.092484 0.019705 0.062658
3.29747 7.50442 4.87872 0.255470 1.062787 -0.675004
-----------------------------------------------------------------------------------
total drift: 0.007914 0.004740 0.000992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3545766196 eV
energy without entropy= -90.3766551839 energy(sigma->0) = -90.36193614
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.211
2 1.236 2.997 0.005 4.238
3 1.238 2.966 0.005 4.210
4 1.235 2.968 0.004 4.207
5 0.672 0.953 0.302 1.926
6 0.674 0.968 0.317 1.958
7 0.671 0.952 0.306 1.928
8 0.667 0.920 0.292 1.878
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.147 0.001 0.000 0.148
17 0.151 0.001 0.000 0.152
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.70 1.24 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 162.368
User time (sec): 161.584
System time (sec): 0.784
Elapsed time (sec): 162.559
Maximum memory used (kb): 885224.
Average memory used (kb): N/A
Minor page faults: 153103
Major page faults: 0
Voluntary context switches: 4149