iterations/neb0_image04_iter252_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 08:16:05
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 0.466 0.262 0.492- 5 1.64 6 1.64
2 0.556 0.505 0.428- 6 1.64 8 1.65
3 0.284 0.347 0.675- 5 1.64 7 1.64
4 0.239 0.580 0.553- 18 0.97 7 1.66
5 0.325 0.230 0.569- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.598 0.349 0.447- 11 1.50 12 1.51 2 1.64 1 1.64
7 0.242 0.503 0.700- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.581 0.666 0.401- 15 1.48 16 1.49 17 1.49 2 1.65
9 0.344 0.105 0.647- 5 1.48
10 0.218 0.214 0.466- 5 1.49
11 0.648 0.291 0.318- 6 1.50
12 0.701 0.340 0.556- 6 1.51
13 0.107 0.509 0.762- 7 1.49
14 0.343 0.562 0.792- 7 1.49
15 0.457 0.738 0.437- 8 1.48
16 0.615 0.689 0.257- 8 1.49
17 0.695 0.716 0.484- 8 1.49
18 0.192 0.664 0.548- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465966640 0.262002180 0.491811720
0.555558300 0.505422620 0.427580220
0.284352560 0.347159900 0.674841240
0.239271800 0.579542140 0.552702560
0.325091310 0.229599180 0.568629470
0.597801630 0.348558320 0.447431360
0.242004820 0.503384620 0.700256540
0.581004870 0.666384670 0.400525770
0.343673870 0.105235020 0.646961170
0.217749690 0.214318510 0.466203140
0.648011200 0.291033920 0.317901950
0.701451630 0.340087510 0.556374920
0.106733970 0.509142120 0.762276640
0.343236530 0.561977920 0.792074940
0.456542120 0.738481030 0.437198780
0.614540780 0.689331960 0.256759390
0.694697640 0.716420760 0.483679010
0.192396600 0.664435440 0.547849430
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)
0.46596664 0.26200218 0.49181172
0.55555830 0.50542262 0.42758022
0.28435256 0.34715990 0.67484124
0.23927180 0.57954214 0.55270256
0.32509131 0.22959918 0.56862947
0.59780163 0.34855832 0.44743136
0.24200482 0.50338462 0.70025654
0.58100487 0.66638467 0.40052577
0.34367387 0.10523502 0.64696117
0.21774969 0.21431851 0.46620314
0.64801120 0.29103392 0.31790195
0.70145163 0.34008751 0.55637492
0.10673397 0.50914212 0.76227664
0.34323653 0.56197792 0.79207494
0.45654212 0.73848103 0.43719878
0.61454078 0.68933196 0.25675939
0.69469764 0.71642076 0.48367901
0.19239660 0.66443544 0.54784943
position of ions in cartesian coordinates (Angst):
4.65966640 2.62002180 4.91811720
5.55558300 5.05422620 4.27580220
2.84352560 3.47159900 6.74841240
2.39271800 5.79542140 5.52702560
3.25091310 2.29599180 5.68629470
5.97801630 3.48558320 4.47431360
2.42004820 5.03384620 7.00256540
5.81004870 6.66384670 4.00525770
3.43673870 1.05235020 6.46961170
2.17749690 2.14318510 4.66203140
6.48011200 2.91033920 3.17901950
7.01451630 3.40087510 5.56374920
1.06733970 5.09142120 7.62276640
3.43236530 5.61977920 7.92074940
4.56542120 7.38481030 4.37198780
6.14540780 6.89331960 2.56759390
6.94697640 7.16420760 4.83679010
1.92396600 6.64435440 5.47849430
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3663761E+03 (-0.1429420E+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 = 876.58861861
-Hartree energ DENC = -2671.32047103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75843353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00961501
eigenvalues EBANDS = -271.38493710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.37607701 eV
energy without entropy = 366.36646200 energy(sigma->0) = 366.37287201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3654352E+03 (-0.3542029E+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 = 876.58861861
-Hartree energ DENC = -2671.32047103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75843353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00382586
eigenvalues EBANDS = -636.81438985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.94083511 eV
energy without entropy = 0.93700925 energy(sigma->0) = 0.93955982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9684584E+02 (-0.9655318E+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 = 876.58861861
-Hartree energ DENC = -2671.32047103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75843353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02222831
eigenvalues EBANDS = -733.67863689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.90500947 eV
energy without entropy = -95.92723778 energy(sigma->0) = -95.91241891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4371067E+01 (-0.4361968E+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 = 876.58861861
-Hartree energ DENC = -2671.32047103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75843353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02640099
eigenvalues EBANDS = -738.05387693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27607683 eV
energy without entropy = -100.30247782 energy(sigma->0) = -100.28487716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8770174E-01 (-0.8767319E-01)
number of electron 49.9999940 magnetization
augmentation part 2.6822274 magnetization
Broyden mixing:
rms(total) = 0.22269E+01 rms(broyden)= 0.22258E+01
rms(prec ) = 0.27410E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2671.32047103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75843353
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02620495
eigenvalues EBANDS = -738.14138263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36377857 eV
energy without entropy = -100.38998352 energy(sigma->0) = -100.37251356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8693496E+01 (-0.3120936E+01)
number of electron 49.9999947 magnetization
augmentation part 2.1173088 magnetization
Broyden mixing:
rms(total) = 0.11662E+01 rms(broyden)= 0.11658E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2775.42638252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52216887
PAW double counting = 3106.17927578 -3044.60441578
entropy T*S EENTRO = 0.02614779
eigenvalues EBANDS = -630.59084688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67028293 eV
energy without entropy = -91.69643072 energy(sigma->0) = -91.67899886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8436560E+00 (-0.1825759E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0331614 magnetization
Broyden mixing:
rms(total) = 0.48470E+00 rms(broyden)= 0.48460E+00
rms(prec ) = 0.59642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
1.1236 1.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2801.90021344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61406413
PAW double counting = 4717.69803503 -4656.23830750
entropy T*S EENTRO = 0.02614639
eigenvalues EBANDS = -605.25012140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82662697 eV
energy without entropy = -90.85277336 energy(sigma->0) = -90.83534243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4094583E+00 (-0.5484582E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0525342 magnetization
Broyden mixing:
rms(total) = 0.17877E+00 rms(broyden)= 0.17872E+00
rms(prec ) = 0.24762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
2.0959 1.0634 1.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2817.66984011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88089813
PAW double counting = 5428.74647539 -5367.29631546
entropy T*S EENTRO = 0.02524805
eigenvalues EBANDS = -590.32740447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41716866 eV
energy without entropy = -90.44241671 energy(sigma->0) = -90.42558467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9096584E-01 (-0.1483988E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0616726 magnetization
Broyden mixing:
rms(total) = 0.59757E-01 rms(broyden)= 0.59655E-01
rms(prec ) = 0.11290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
2.2651 1.1192 1.1192 0.7882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2831.82605732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78893193
PAW double counting = 5733.12069243 -5671.71695433
entropy T*S EENTRO = 0.02642218
eigenvalues EBANDS = -576.94300751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32620282 eV
energy without entropy = -90.35262500 energy(sigma->0) = -90.33501021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1637971E-01 (-0.4022919E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0537129 magnetization
Broyden mixing:
rms(total) = 0.35759E-01 rms(broyden)= 0.35747E-01
rms(prec ) = 0.72487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
2.2024 1.6630 1.0351 1.0351 0.7641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2838.59160584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12048398
PAW double counting = 5789.44912832 -5728.06835185
entropy T*S EENTRO = 0.02466543
eigenvalues EBANDS = -570.46791296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30982311 eV
energy without entropy = -90.33448854 energy(sigma->0) = -90.31804492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1765169E-02 (-0.1404284E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0480535 magnetization
Broyden mixing:
rms(total) = 0.25469E-01 rms(broyden)= 0.25433E-01
rms(prec ) = 0.51875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
2.3493 2.3493 1.0479 1.0479 0.7994 0.7994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2843.25740155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25004226
PAW double counting = 5760.22471914 -5698.82772101
entropy T*S EENTRO = 0.02420231
eigenvalues EBANDS = -565.94919925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31158828 eV
energy without entropy = -90.33579059 energy(sigma->0) = -90.31965572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2689350E-02 (-0.3465154E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0502094 magnetization
Broyden mixing:
rms(total) = 0.14933E-01 rms(broyden)= 0.14879E-01
rms(prec ) = 0.32515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
2.5457 2.5457 1.1729 1.1729 0.9755 0.7236 0.7236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2846.07740203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30750791
PAW double counting = 5728.82311085 -5667.40337742
entropy T*S EENTRO = 0.02496891
eigenvalues EBANDS = -563.21285566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31427763 eV
energy without entropy = -90.33924654 energy(sigma->0) = -90.32260060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3150684E-02 (-0.2803046E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0522553 magnetization
Broyden mixing:
rms(total) = 0.11102E-01 rms(broyden)= 0.11087E-01
rms(prec ) = 0.21245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
2.8862 2.4483 1.6036 1.1350 1.1350 0.9427 0.7177 0.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2847.57995320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32386284
PAW double counting = 5714.14345421 -5652.70904123
entropy T*S EENTRO = 0.02435238
eigenvalues EBANDS = -561.74387313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31742831 eV
energy without entropy = -90.34178070 energy(sigma->0) = -90.32554578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.3841031E-02 (-0.2157542E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0505871 magnetization
Broyden mixing:
rms(total) = 0.51011E-02 rms(broyden)= 0.50924E-02
rms(prec ) = 0.11153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5984
4.2284 2.4891 2.1495 1.1306 1.1306 0.9659 0.8958 0.6976 0.6976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2849.45566902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36870673
PAW double counting = 5718.68167493 -5657.24984333
entropy T*S EENTRO = 0.02452350
eigenvalues EBANDS = -559.91443196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32126935 eV
energy without entropy = -90.34579285 energy(sigma->0) = -90.32944385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2298594E-02 (-0.5495891E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0499203 magnetization
Broyden mixing:
rms(total) = 0.50335E-02 rms(broyden)= 0.50305E-02
rms(prec ) = 0.83510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6204
4.4744 2.5897 2.3342 1.1585 1.1585 1.0689 1.0689 0.9322 0.7095 0.7095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2850.08593508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36735856
PAW double counting = 5715.57790154 -5654.14423072
entropy T*S EENTRO = 0.02439997
eigenvalues EBANDS = -559.28683201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32356794 eV
energy without entropy = -90.34796791 energy(sigma->0) = -90.33170126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2236932E-02 (-0.6297431E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0509203 magnetization
Broyden mixing:
rms(total) = 0.35194E-02 rms(broyden)= 0.35129E-02
rms(prec ) = 0.57981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7131
5.6668 2.7421 2.1664 1.8591 1.0926 1.0926 0.9309 0.9403 0.9403 0.7067
0.7067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2850.23574923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36046486
PAW double counting = 5714.24961066 -5652.81492217
entropy T*S EENTRO = 0.02454436
eigenvalues EBANDS = -559.13352315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32580487 eV
energy without entropy = -90.35034923 energy(sigma->0) = -90.33398632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1126628E-02 (-0.2083315E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0510684 magnetization
Broyden mixing:
rms(total) = 0.34109E-02 rms(broyden)= 0.34089E-02
rms(prec ) = 0.46415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6905
5.7841 2.8869 2.2370 2.0567 1.1330 1.1330 0.9650 0.8924 0.7050 0.7050
0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2850.16762978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35057145
PAW double counting = 5711.74442721 -5650.30952370
entropy T*S EENTRO = 0.02444285
eigenvalues EBANDS = -559.19298934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32693150 eV
energy without entropy = -90.35137435 energy(sigma->0) = -90.33507912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.5720989E-03 (-0.1125679E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0509664 magnetization
Broyden mixing:
rms(total) = 0.16922E-02 rms(broyden)= 0.16912E-02
rms(prec ) = 0.24915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7424
6.3359 3.0544 2.3755 1.6631 1.6631 1.0455 1.0455 1.1283 1.1283 0.8975
0.8975 0.7084 0.7084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2850.21957901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35153309
PAW double counting = 5714.35276055 -5652.91801669
entropy T*S EENTRO = 0.02447004
eigenvalues EBANDS = -559.14244138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32750360 eV
energy without entropy = -90.35197363 energy(sigma->0) = -90.33566028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.3316032E-03 (-0.9742354E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0505683 magnetization
Broyden mixing:
rms(total) = 0.12066E-02 rms(broyden)= 0.12045E-02
rms(prec ) = 0.15786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
6.7552 3.4739 2.5294 2.1477 1.4921 0.9905 0.9905 1.1050 1.1050 0.7082
0.7082 0.9447 0.9447 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2850.23450844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35284908
PAW double counting = 5715.86701860 -5654.43255238
entropy T*S EENTRO = 0.02443651
eigenvalues EBANDS = -559.12884838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32783520 eV
energy without entropy = -90.35227171 energy(sigma->0) = -90.33598071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1283187E-03 (-0.1176253E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0505893 magnetization
Broyden mixing:
rms(total) = 0.92309E-03 rms(broyden)= 0.92305E-03
rms(prec ) = 0.11941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8063
7.2138 3.9116 2.5438 2.2887 1.1434 1.1434 1.1598 1.1598 1.2411 1.0618
1.0618 0.7085 0.7085 0.8746 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2850.23108099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35243343
PAW double counting = 5715.51634317 -5654.08165559
entropy T*S EENTRO = 0.02444161
eigenvalues EBANDS = -559.13221495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32796352 eV
energy without entropy = -90.35240513 energy(sigma->0) = -90.33611072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.6867853E-04 (-0.1656953E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0506370 magnetization
Broyden mixing:
rms(total) = 0.21347E-03 rms(broyden)= 0.21208E-03
rms(prec ) = 0.34133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8919
7.6202 4.4528 2.6186 2.6186 2.0105 1.1327 1.1327 1.2551 1.1258 1.1258
1.0131 1.0131 0.7083 0.7083 0.8864 0.8477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2850.22072264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35179726
PAW double counting = 5714.75334111 -5653.31857747
entropy T*S EENTRO = 0.02443606
eigenvalues EBANDS = -559.14207633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32803220 eV
energy without entropy = -90.35246826 energy(sigma->0) = -90.33617755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.5309813E-04 (-0.7620331E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0506302 magnetization
Broyden mixing:
rms(total) = 0.18856E-03 rms(broyden)= 0.18843E-03
rms(prec ) = 0.25114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
7.7304 4.6291 2.7682 2.5022 1.9901 1.1519 1.1519 1.3290 1.0667 1.0667
1.0747 1.0747 0.7086 0.7086 0.8802 0.8802 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2850.21600774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35189991
PAW double counting = 5714.46512950 -5653.03048727
entropy T*S EENTRO = 0.02443598
eigenvalues EBANDS = -559.14682549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32808530 eV
energy without entropy = -90.35252128 energy(sigma->0) = -90.33623062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3473383E-05 (-0.1033690E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0506302 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.58861861
-Hartree energ DENC = -2850.21562959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35185899
PAW double counting = 5714.43989327 -5653.00521840
entropy T*S EENTRO = 0.02443768
eigenvalues EBANDS = -559.14720053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32808877 eV
energy without entropy = -90.35252645 energy(sigma->0) = -90.33623466
--------------------------------------------------------------------------------------------------------
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 -79.6276 2 -79.5705 3 -79.6281 4 -79.5574 5 -93.0475
6 -93.1025 7 -92.9425 8 -92.6787 9 -39.6014 10 -39.5626
11 -39.5556 12 -39.5240 13 -39.4966 14 -39.4739 15 -39.6266
16 -39.6182 17 -39.6196 18 -43.9525
E-fermi : -5.6797 XC(G=0): -2.6748 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1754 2.00000
2 -23.9106 2.00000
3 -23.5775 2.00000
4 -23.2664 2.00000
5 -14.1013 2.00000
6 -13.3765 2.00000
7 -12.4614 2.00000
8 -11.4760 2.00000
9 -10.4181 2.00000
10 -9.8513 2.00000
11 -9.3862 2.00000
12 -9.2652 2.00000
13 -8.7489 2.00000
14 -8.6126 2.00000
15 -8.4596 2.00000
16 -8.0061 2.00000
17 -7.8419 2.00000
18 -7.3545 2.00000
19 -7.1878 2.00000
20 -7.1105 2.00000
21 -6.6948 2.00000
22 -6.3870 2.00001
23 -6.1918 2.00176
24 -5.8689 2.03713
25 -5.8314 1.95738
26 -0.1002 0.00000
27 0.1364 0.00000
28 0.4877 0.00000
29 0.6432 0.00000
30 0.9681 0.00000
31 1.1904 0.00000
32 1.3959 0.00000
33 1.4942 0.00000
34 1.5949 0.00000
35 1.7268 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1758 2.00000
2 -23.9111 2.00000
3 -23.5780 2.00000
4 -23.2669 2.00000
5 -14.1015 2.00000
6 -13.3769 2.00000
7 -12.4617 2.00000
8 -11.4769 2.00000
9 -10.4164 2.00000
10 -9.8525 2.00000
11 -9.3857 2.00000
12 -9.2691 2.00000
13 -8.7489 2.00000
14 -8.6101 2.00000
15 -8.4605 2.00000
16 -8.0076 2.00000
17 -7.8428 2.00000
18 -7.3541 2.00000
19 -7.1875 2.00000
20 -7.1124 2.00000
21 -6.6967 2.00000
22 -6.3890 2.00001
23 -6.1922 2.00174
24 -5.8656 2.03240
25 -5.8379 1.97530
26 0.0926 0.00000
27 0.1989 0.00000
28 0.4552 0.00000
29 0.5688 0.00000
30 0.9170 0.00000
31 1.0203 0.00000
32 1.3969 0.00000
33 1.4543 0.00000
34 1.5748 0.00000
35 1.6313 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1760 2.00000
2 -23.9109 2.00000
3 -23.5779 2.00000
4 -23.2671 2.00000
5 -14.1011 2.00000
6 -13.3770 2.00000
7 -12.4631 2.00000
8 -11.4765 2.00000
9 -10.4133 2.00000
10 -9.8537 2.00000
11 -9.3925 2.00000
12 -9.2658 2.00000
13 -8.7477 2.00000
14 -8.6071 2.00000
15 -8.4613 2.00000
16 -8.0080 2.00000
17 -7.8471 2.00000
18 -7.3513 2.00000
19 -7.1919 2.00000
20 -7.1097 2.00000
21 -6.6951 2.00000
22 -6.3869 2.00001
23 -6.1941 2.00167
24 -5.8695 2.03798
25 -5.8293 1.95096
26 -0.0290 0.00000
27 0.2364 0.00000
28 0.4926 0.00000
29 0.6840 0.00000
30 0.8354 0.00000
31 1.0081 0.00000
32 1.1661 0.00000
33 1.5300 0.00000
34 1.6709 0.00000
35 1.7614 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1760 2.00000
2 -23.9110 2.00000
3 -23.5779 2.00000
4 -23.2669 2.00000
5 -14.1015 2.00000
6 -13.3768 2.00000
7 -12.4618 2.00000
8 -11.4766 2.00000
9 -10.4181 2.00000
10 -9.8518 2.00000
11 -9.3866 2.00000
12 -9.2658 2.00000
13 -8.7492 2.00000
14 -8.6128 2.00000
15 -8.4602 2.00000
16 -8.0073 2.00000
17 -7.8425 2.00000
18 -7.3550 2.00000
19 -7.1879 2.00000
20 -7.1118 2.00000
21 -6.6954 2.00000
22 -6.3875 2.00001
23 -6.1928 2.00172
24 -5.8688 2.03703
25 -5.8331 1.96221
26 -0.0526 0.00000
27 0.1662 0.00000
28 0.5670 0.00000
29 0.6796 0.00000
30 0.7314 0.00000
31 1.2010 0.00000
32 1.3498 0.00000
33 1.4611 0.00000
34 1.6203 0.00000
35 1.6701 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1758 2.00000
2 -23.9110 2.00000
3 -23.5779 2.00000
4 -23.2670 2.00000
5 -14.1011 2.00000
6 -13.3771 2.00000
7 -12.4629 2.00000
8 -11.4769 2.00000
9 -10.4113 2.00000
10 -9.8543 2.00000
11 -9.3915 2.00000
12 -9.2692 2.00000
13 -8.7473 2.00000
14 -8.6040 2.00000
15 -8.4617 2.00000
16 -8.0090 2.00000
17 -7.8474 2.00000
18 -7.3501 2.00000
19 -7.1910 2.00000
20 -7.1109 2.00000
21 -6.6961 2.00000
22 -6.3884 2.00001
23 -6.1939 2.00168
24 -5.8656 2.03228
25 -5.8346 1.96656
26 0.1628 0.00000
27 0.2841 0.00000
28 0.4995 0.00000
29 0.5912 0.00000
30 0.8403 0.00000
31 0.9802 0.00000
32 1.2208 0.00000
33 1.3736 0.00000
34 1.4350 0.00000
35 1.6708 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1758 2.00000
2 -23.9109 2.00000
3 -23.5780 2.00000
4 -23.2669 2.00000
5 -14.1011 2.00000
6 -13.3768 2.00000
7 -12.4631 2.00000
8 -11.4765 2.00000
9 -10.4130 2.00000
10 -9.8539 2.00000
11 -9.3923 2.00000
12 -9.2659 2.00000
13 -8.7474 2.00000
14 -8.6067 2.00000
15 -8.4614 2.00000
16 -8.0085 2.00000
17 -7.8471 2.00000
18 -7.3511 2.00000
19 -7.1913 2.00000
20 -7.1102 2.00000
21 -6.6949 2.00000
22 -6.3867 2.00001
23 -6.1947 2.00165
24 -5.8686 2.03669
25 -5.8301 1.95344
26 -0.0114 0.00000
27 0.2964 0.00000
28 0.5092 0.00000
29 0.6870 0.00000
30 0.8669 0.00000
31 0.9398 0.00000
32 1.2741 0.00000
33 1.4188 0.00000
34 1.5428 0.00000
35 1.6180 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1759 2.00000
2 -23.9111 2.00000
3 -23.5779 2.00000
4 -23.2669 2.00000
5 -14.1015 2.00000
6 -13.3769 2.00000
7 -12.4618 2.00000
8 -11.4769 2.00000
9 -10.4161 2.00000
10 -9.8527 2.00000
11 -9.3858 2.00000
12 -9.2693 2.00000
13 -8.7487 2.00000
14 -8.6099 2.00000
15 -8.4606 2.00000
16 -8.0082 2.00000
17 -7.8426 2.00000
18 -7.3537 2.00000
19 -7.1869 2.00000
20 -7.1128 2.00000
21 -6.6965 2.00000
22 -6.3888 2.00001
23 -6.1926 2.00173
24 -5.8645 2.03070
25 -5.8390 1.97827
26 0.0854 0.00000
27 0.2306 0.00000
28 0.5595 0.00000
29 0.6673 0.00000
30 0.9133 0.00000
31 0.9719 0.00000
32 1.2386 0.00000
33 1.3417 0.00000
34 1.5524 0.00000
35 1.6506 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1754 2.00000
2 -23.9106 2.00000
3 -23.5776 2.00000
4 -23.2666 2.00000
5 -14.1010 2.00000
6 -13.3768 2.00000
7 -12.4627 2.00000
8 -11.4765 2.00000
9 -10.4109 2.00000
10 -9.8544 2.00000
11 -9.3912 2.00000
12 -9.2691 2.00000
13 -8.7466 2.00000
14 -8.6035 2.00000
15 -8.4614 2.00000
16 -8.0092 2.00000
17 -7.8470 2.00000
18 -7.3493 2.00000
19 -7.1898 2.00000
20 -7.1106 2.00000
21 -6.6953 2.00000
22 -6.3876 2.00001
23 -6.1941 2.00167
24 -5.8640 2.02980
25 -5.8352 1.96819
26 0.1462 0.00000
27 0.3289 0.00000
28 0.5634 0.00000
29 0.6054 0.00000
30 0.9045 0.00000
31 1.0532 0.00000
32 1.1270 0.00000
33 1.3220 0.00000
34 1.5156 0.00000
35 1.5743 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 -0.026 -0.016 0.004 0.033 0.020 -0.005
-16.753 20.556 0.033 0.020 -0.005 -0.042 -0.026 0.007
-0.026 0.033 -10.237 0.021 -0.054 12.643 -0.028 0.072
-0.016 0.020 0.021 -10.231 0.058 -0.028 12.634 -0.077
0.004 -0.005 -0.054 0.058 -10.334 0.072 -0.077 12.772
0.033 -0.042 12.643 -0.028 0.072 -15.533 0.037 -0.097
0.020 -0.026 -0.028 12.634 -0.077 0.037 -15.522 0.104
-0.005 0.007 0.072 -0.077 12.772 -0.097 0.104 -15.707
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.092 0.056 -0.016 0.037 0.022 -0.006
0.582 0.140 0.085 0.052 -0.013 0.016 0.010 -0.003
0.092 0.085 2.282 -0.045 0.111 0.286 -0.029 0.074
0.056 0.052 -0.045 2.284 -0.115 -0.029 0.280 -0.079
-0.016 -0.013 0.111 -0.115 2.478 0.074 -0.079 0.418
0.037 0.016 0.286 -0.029 0.074 0.040 -0.008 0.021
0.022 0.010 -0.029 0.280 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.418 0.021 -0.022 0.079
------------------------ 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 294.68245 971.16050 -389.25637 -54.45178 -148.48980 -540.64182
Hartree 1034.11579 1371.49275 444.60884 -26.93831 -99.50705 -390.50391
E(xc) -204.27829 -203.28363 -204.39587 -0.12678 -0.13361 -0.31375
Local -1917.60663 -2884.44391 -649.95284 71.06880 242.55746 919.63528
n-local 16.05157 15.69084 16.02920 -0.52483 0.07599 0.44415
augment 7.93707 6.01606 8.14871 0.70528 0.23265 0.35365
Kinetic 758.22638 712.52597 763.68115 10.11877 5.30726 10.79449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3386048 -3.3083660 -3.6041308 -0.1488507 0.0428960 -0.2319187
in kB -5.3490369 -5.3005890 -5.7744566 -0.2384852 0.0687269 -0.3715749
external PRESSURE = -5.4746942 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
-----------------------------------------------------------------------------------------------
-.475E+02 0.154E+03 0.598E+02 0.492E+02 -.165E+03 -.663E+02 -.164E+01 0.107E+02 0.648E+01 -.255E-03 -.108E-02 0.595E-04
-.478E+02 -.657E+02 0.629E+02 0.337E+02 0.655E+02 -.615E+02 0.142E+02 0.362E+00 -.153E+01 -.133E-03 0.170E-03 0.185E-03
0.657E+02 0.823E+02 -.162E+03 -.652E+02 -.902E+02 0.178E+03 -.551E+00 0.792E+01 -.162E+02 -.390E-03 0.517E-03 0.538E-03
0.743E+02 -.110E+03 0.934E+02 -.555E+02 0.891E+02 -.120E+03 -.188E+02 0.204E+02 0.265E+02 0.396E-03 -.565E-03 0.830E-03
0.829E+02 0.154E+03 0.899E+01 -.850E+02 -.157E+03 -.924E+01 0.212E+01 0.296E+01 0.135E+00 0.238E-03 0.597E-04 0.123E-03
-.156E+03 0.698E+02 0.416E+02 0.159E+03 -.707E+02 -.420E+02 -.335E+01 0.877E+00 0.353E+00 -.201E-03 -.101E-02 0.205E-03
0.617E+02 -.747E+02 -.151E+03 -.628E+02 0.769E+02 0.154E+03 0.107E+01 -.222E+01 -.265E+01 -.455E-04 -.155E-03 0.137E-03
-.490E+02 -.140E+03 0.467E+02 0.494E+02 0.144E+03 -.472E+02 -.418E+00 -.389E+01 0.550E+00 -.358E-04 0.949E-03 -.197E-04
0.175E+01 0.452E+02 -.244E+02 -.134E+01 -.480E+02 0.262E+02 -.414E+00 0.269E+01 -.171E+01 0.966E-05 -.923E-04 0.429E-04
0.386E+02 0.213E+02 0.316E+02 -.408E+02 -.216E+02 -.337E+02 0.226E+01 0.312E+00 0.217E+01 -.179E-04 -.301E-04 -.279E-05
-.263E+02 0.223E+02 0.411E+02 0.272E+02 -.234E+02 -.436E+02 -.102E+01 0.119E+01 0.266E+01 0.583E-04 -.199E-03 -.106E-03
-.416E+02 0.100E+02 -.272E+02 0.435E+02 -.102E+02 0.292E+02 -.210E+01 0.166E+00 -.222E+01 0.117E-03 -.830E-04 0.104E-03
0.417E+02 -.753E+01 -.306E+02 -.446E+02 0.761E+01 0.319E+02 0.286E+01 -.108E+00 -.131E+01 0.821E-04 -.370E-04 -.288E-04
-.200E+02 -.243E+02 -.418E+02 0.222E+02 0.255E+02 0.438E+02 -.216E+01 -.123E+01 -.197E+01 -.762E-04 -.400E-06 -.495E-04
0.172E+02 -.342E+02 0.220E+01 -.199E+02 0.358E+02 -.142E+01 0.267E+01 -.149E+01 -.799E+00 -.458E-04 0.181E-03 0.480E-04
-.132E+02 -.177E+02 0.398E+02 0.138E+02 0.182E+02 -.428E+02 -.695E+00 -.478E+00 0.297E+01 0.168E-04 0.164E-03 -.787E-04
-.318E+02 -.245E+02 -.151E+02 0.342E+02 0.255E+02 0.168E+02 -.233E+01 -.104E+01 -.171E+01 -.201E-04 0.114E-03 0.100E-04
0.538E+02 -.913E+02 0.116E+02 -.577E+02 0.985E+02 -.123E+02 0.392E+01 -.723E+01 0.672E+00 0.622E-04 -.217E-04 0.106E-03
-----------------------------------------------------------------------------------------------
0.441E+01 -.299E+02 -.124E+02 0.000E+00 -.114E-12 0.444E-13 -.438E+01 0.299E+02 0.124E+02 -.239E-03 -.112E-02 0.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65967 2.62002 4.91812 0.108477 0.003468 -0.053510
5.55558 5.05423 4.27580 0.145311 0.076617 -0.070105
2.84353 3.47160 6.74841 -0.040654 0.108242 0.002864
2.39272 5.79542 5.52703 0.001548 -0.009104 0.136333
3.25091 2.29599 5.68629 0.027271 -0.002727 -0.120073
5.97802 3.48558 4.47431 0.065733 0.004567 0.029839
2.42005 5.03385 7.00257 -0.069921 0.015330 -0.030418
5.81005 6.66385 4.00526 0.015143 -0.238103 0.022020
3.43674 1.05235 6.46961 -0.001724 -0.094821 0.047379
2.17750 2.14319 4.66203 0.037172 0.012133 0.014622
6.48011 2.91034 3.17902 -0.080027 0.117845 0.225081
7.01452 3.40088 5.56375 -0.161096 -0.020681 -0.195042
1.06734 5.09142 7.62277 -0.041508 -0.028055 0.037273
3.43237 5.61978 7.92075 0.054906 0.055803 -0.009792
4.56542 7.38481 4.37199 -0.027174 0.085061 -0.019648
6.14541 6.89332 2.56759 -0.035045 -0.012614 0.007414
6.94698 7.16421 4.83679 -0.008741 -0.031678 0.021783
1.92397 6.64435 5.47849 0.010329 -0.041283 -0.046021
-----------------------------------------------------------------------------------
total drift: 0.024076 0.001659 -0.017239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3280887705 eV
energy without entropy= -90.3525264463 energy(sigma->0) = -90.33623466
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.231 2.978 0.004 4.214
3 1.234 2.981 0.005 4.220
4 1.245 2.944 0.010 4.199
5 0.670 0.958 0.313 1.941
6 0.666 0.947 0.309 1.922
7 0.674 0.961 0.301 1.935
8 0.686 0.975 0.202 1.863
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.74 1.15 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.770
User time (sec): 160.910
System time (sec): 0.860
Elapsed time (sec): 161.928
Maximum memory used (kb): 891552.
Average memory used (kb): N/A
Minor page faults: 157009
Major page faults: 0
Voluntary context switches: 4012