./iterations/neb0_image06_iter14_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 2024.09.29 21:06:50
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 0.469 0.227 0.484- 6 1.64 5 1.64
2 0.558 0.462 0.385- 8 1.68 6 1.68
3 0.332 0.362 0.671- 5 1.64 7 1.67
4 0.340 0.620 0.565- 7 1.70 8 2.16
5 0.332 0.229 0.574- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.603 0.310 0.440- 11 1.49 12 1.49 1 1.64 2 1.68
7 0.284 0.520 0.691- 14 1.55 13 1.55 3 1.67 4 1.70
8 0.506 0.616 0.427- 17 1.49 16 1.57 2 1.68 4 2.16
9 0.332 0.112 0.665- 5 1.48
10 0.215 0.232 0.480- 5 1.49
11 0.666 0.236 0.327- 6 1.49
12 0.696 0.326 0.555- 6 1.49
13 0.129 0.513 0.703- 7 1.55
14 0.343 0.554 0.829- 7 1.55
15 0.345 0.801 0.411-
16 0.540 0.689 0.291- 8 1.57
17 0.592 0.679 0.530- 8 1.49
18 0.328 0.783 0.504-
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)
0.469326930 0.226825650 0.484059330
0.558320880 0.461953140 0.385158190
0.331600330 0.362115140 0.670604230
0.339838650 0.620255110 0.564630910
0.331701040 0.229335880 0.573856340
0.603492520 0.309744290 0.439716710
0.283785910 0.520458780 0.690690910
0.505993130 0.615805000 0.426512050
0.331759430 0.112178840 0.664841410
0.215214530 0.231531500 0.480275360
0.666469730 0.236370140 0.326717610
0.696184770 0.326074730 0.555495490
0.129229550 0.512760730 0.703159380
0.343466090 0.554479030 0.829146850
0.344696570 0.801193010 0.410661790
0.539671890 0.689250700 0.291419110
0.591591420 0.678728440 0.530289170
0.327742790 0.783457840 0.503823160
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)
0.46932693 0.22682565 0.48405933
0.55832088 0.46195314 0.38515819
0.33160033 0.36211514 0.67060423
0.33983865 0.62025511 0.56463091
0.33170104 0.22933588 0.57385634
0.60349252 0.30974429 0.43971671
0.28378591 0.52045878 0.69069091
0.50599313 0.61580500 0.42651205
0.33175943 0.11217884 0.66484141
0.21521453 0.23153150 0.48027536
0.66646973 0.23637014 0.32671761
0.69618477 0.32607473 0.55549549
0.12922955 0.51276073 0.70315938
0.34346609 0.55447903 0.82914685
0.34469657 0.80119301 0.41066179
0.53967189 0.68925070 0.29141911
0.59159142 0.67872844 0.53028917
0.32774279 0.78345784 0.50382316
position of ions in cartesian coordinates (Angst):
4.69326930 2.26825650 4.84059330
5.58320880 4.61953140 3.85158190
3.31600330 3.62115140 6.70604230
3.39838650 6.20255110 5.64630910
3.31701040 2.29335880 5.73856340
6.03492520 3.09744290 4.39716710
2.83785910 5.20458780 6.90690910
5.05993130 6.15805000 4.26512050
3.31759430 1.12178840 6.64841410
2.15214530 2.31531500 4.80275360
6.66469730 2.36370140 3.26717610
6.96184770 3.26074730 5.55495490
1.29229550 5.12760730 7.03159380
3.43466090 5.54479030 8.29146850
3.44696570 8.01193010 4.10661790
5.39671890 6.89250700 2.91419110
5.91591420 6.78728440 5.30289170
3.27742790 7.83457840 5.03823160
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4063 (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) : 0.3610211E+03 (-0.1417680E+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 = 940.07645593
-Hartree energ DENC = -2753.98428403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04703342
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01457261
eigenvalues EBANDS = -256.82835585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.02109486 eV
energy without entropy = 361.03566747 energy(sigma->0) = 361.02595239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3569822E+03 (-0.3440227E+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 = 940.07645593
-Hartree energ DENC = -2753.98428403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04703342
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00714546
eigenvalues EBANDS = -613.83225680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.03891197 eV
energy without entropy = 4.03176651 energy(sigma->0) = 4.03653015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9709460E+02 (-0.9656657E+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 = 940.07645593
-Hartree energ DENC = -2753.98428403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04703342
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01390355
eigenvalues EBANDS = -710.93361301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.05568615 eV
energy without entropy = -93.06958970 energy(sigma->0) = -93.06032067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4639571E+01 (-0.4620931E+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 = 940.07645593
-Hartree energ DENC = -2753.98428403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04703342
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01636479
eigenvalues EBANDS = -715.57564507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.69525697 eV
energy without entropy = -97.71162176 energy(sigma->0) = -97.70071190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1000299E+00 (-0.9998620E-01)
number of electron 50.0000062 magnetization
augmentation part 2.6530709 magnetization
Broyden mixing:
rms(total) = 0.21369E+01 rms(broyden)= 0.21360E+01
rms(prec ) = 0.26673E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2753.98428403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04703342
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01616308
eigenvalues EBANDS = -715.67547324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.79528684 eV
energy without entropy = -97.81144992 energy(sigma->0) = -97.80067454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8455850E+01 (-0.3220622E+01)
number of electron 50.0000052 magnetization
augmentation part 2.0234567 magnetization
Broyden mixing:
rms(total) = 0.11147E+01 rms(broyden)= 0.11142E+01
rms(prec ) = 0.12438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
1.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2854.45856355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.62022702
PAW double counting = 2951.01597389 -2889.25005027
entropy T*S EENTRO = 0.01830919
eigenvalues EBANDS = -611.99693994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33943654 eV
energy without entropy = -89.35774573 energy(sigma->0) = -89.34553960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7127482E+00 (-0.1661813E+00)
number of electron 50.0000051 magnetization
augmentation part 1.9653530 magnetization
Broyden mixing:
rms(total) = 0.48587E+00 rms(broyden)= 0.48582E+00
rms(prec ) = 0.59430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
1.0706 1.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2871.81037463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11254787
PAW double counting = 4238.43821971 -4176.63752101
entropy T*S EENTRO = 0.01817924
eigenvalues EBANDS = -595.45934663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.62668833 eV
energy without entropy = -88.64486757 energy(sigma->0) = -88.63274808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3710194E+00 (-0.6828437E-01)
number of electron 50.0000052 magnetization
augmentation part 1.9877064 magnetization
Broyden mixing:
rms(total) = 0.17378E+00 rms(broyden)= 0.17375E+00
rms(prec ) = 0.23768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
2.1125 1.0744 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2887.10884436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.33557609
PAW double counting = 4893.34192753 -4831.50732652
entropy T*S EENTRO = 0.01414661
eigenvalues EBANDS = -581.04275541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.25566893 eV
energy without entropy = -88.26981555 energy(sigma->0) = -88.26038447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9006893E-01 (-0.1613865E-01)
number of electron 50.0000052 magnetization
augmentation part 1.9776144 magnetization
Broyden mixing:
rms(total) = 0.56303E-01 rms(broyden)= 0.56271E-01
rms(prec ) = 0.96748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
2.2616 1.2334 0.9690 0.9690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2903.10430666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.31111219
PAW double counting = 5124.58577654 -5062.80465450
entropy T*S EENTRO = 0.01352857
eigenvalues EBANDS = -565.87866327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16560001 eV
energy without entropy = -88.17912857 energy(sigma->0) = -88.17010953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1020626E-01 (-0.1921087E-02)
number of electron 50.0000052 magnetization
augmentation part 1.9773333 magnetization
Broyden mixing:
rms(total) = 0.31002E-01 rms(broyden)= 0.30996E-01
rms(prec ) = 0.64901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
2.2895 1.7808 1.0270 1.0270 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2907.73614262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.50574076
PAW double counting = 5137.11991974 -5075.33829714
entropy T*S EENTRO = 0.01349069
eigenvalues EBANDS = -561.43171230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.15539374 eV
energy without entropy = -88.16888444 energy(sigma->0) = -88.15989064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.9600640E-03 (-0.1517223E-02)
number of electron 50.0000052 magnetization
augmentation part 1.9792402 magnetization
Broyden mixing:
rms(total) = 0.18312E-01 rms(broyden)= 0.18303E-01
rms(prec ) = 0.42381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
2.4062 2.1158 1.0149 1.0149 0.9804 0.9804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2911.84455950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.62024180
PAW double counting = 5115.51051655 -5053.71723761
entropy T*S EENTRO = 0.01354315
eigenvalues EBANDS = -557.44854519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.15443368 eV
energy without entropy = -88.16797683 energy(sigma->0) = -88.15894806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2443612E-02 (-0.4240320E-03)
number of electron 50.0000052 magnetization
augmentation part 1.9771215 magnetization
Broyden mixing:
rms(total) = 0.10791E-01 rms(broyden)= 0.10786E-01
rms(prec ) = 0.27143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
2.6418 2.5130 0.9521 1.1278 1.1278 1.0058 1.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2914.63319076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68779782
PAW double counting = 5102.75491401 -5040.95228115
entropy T*S EENTRO = 0.01352207
eigenvalues EBANDS = -554.73924640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.15687729 eV
energy without entropy = -88.17039936 energy(sigma->0) = -88.16138465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3851759E-02 (-0.2357864E-03)
number of electron 50.0000052 magnetization
augmentation part 1.9796516 magnetization
Broyden mixing:
rms(total) = 0.92703E-02 rms(broyden)= 0.92676E-02
rms(prec ) = 0.17497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5939
3.1838 2.6982 1.8989 0.9205 1.0583 1.0583 0.9666 0.9666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2916.49227378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.70292470
PAW double counting = 5086.13989631 -5024.32231483
entropy T*S EENTRO = 0.01349583
eigenvalues EBANDS = -552.91406440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16072905 eV
energy without entropy = -88.17422488 energy(sigma->0) = -88.16522766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3562730E-02 (-0.1024301E-03)
number of electron 50.0000052 magnetization
augmentation part 1.9778099 magnetization
Broyden mixing:
rms(total) = 0.50344E-02 rms(broyden)= 0.50325E-02
rms(prec ) = 0.93440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7011
4.3934 2.5709 2.0525 1.2217 0.9255 1.0360 1.0360 1.0371 1.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2918.09059265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.73442501
PAW double counting = 5091.19329670 -5029.37552345
entropy T*S EENTRO = 0.01358101
eigenvalues EBANDS = -551.35108553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16429178 eV
energy without entropy = -88.17787279 energy(sigma->0) = -88.16881878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2636195E-02 (-0.8801215E-04)
number of electron 50.0000052 magnetization
augmentation part 1.9772400 magnetization
Broyden mixing:
rms(total) = 0.44706E-02 rms(broyden)= 0.44675E-02
rms(prec ) = 0.67847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
5.0046 2.6854 2.2114 1.1501 1.1501 0.9333 1.0131 1.0131 0.9651 0.9651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2918.60311338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.73664505
PAW double counting = 5091.57119366 -5029.75505640
entropy T*S EENTRO = 0.01365259
eigenvalues EBANDS = -550.84185662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16692797 eV
energy without entropy = -88.18058056 energy(sigma->0) = -88.17147884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1104377E-02 (-0.3061526E-04)
number of electron 50.0000052 magnetization
augmentation part 1.9779445 magnetization
Broyden mixing:
rms(total) = 0.38094E-02 rms(broyden)= 0.38081E-02
rms(prec ) = 0.53771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6964
5.4031 2.4806 2.4806 1.0812 1.0812 0.9470 0.9470 1.2565 1.0824 1.0824
0.8190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2918.67452577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.73274829
PAW double counting = 5091.46934590 -5029.65238310
entropy T*S EENTRO = 0.01364894
eigenvalues EBANDS = -550.76847373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16803235 eV
energy without entropy = -88.18168129 energy(sigma->0) = -88.17258200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.8387191E-03 (-0.3693023E-04)
number of electron 50.0000052 magnetization
augmentation part 1.9780223 magnetization
Broyden mixing:
rms(total) = 0.25542E-02 rms(broyden)= 0.25516E-02
rms(prec ) = 0.36751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8145
6.4444 2.8891 2.3134 2.0063 1.1682 0.9411 1.0867 1.0867 0.9509 0.9509
0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2918.73134578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.73289278
PAW double counting = 5092.31128680 -5030.49441317
entropy T*S EENTRO = 0.01363208
eigenvalues EBANDS = -550.71253092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16887107 eV
energy without entropy = -88.18250316 energy(sigma->0) = -88.17341510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.6264336E-03 (-0.1363193E-04)
number of electron 50.0000052 magnetization
augmentation part 1.9782778 magnetization
Broyden mixing:
rms(total) = 0.13138E-02 rms(broyden)= 0.13125E-02
rms(prec ) = 0.19005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
6.9771 3.3107 2.5778 2.0692 1.4409 0.9148 0.9148 1.0364 1.0364 0.9690
0.9690 0.9232 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2918.62468219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72439143
PAW double counting = 5090.99927940 -5029.18153646
entropy T*S EENTRO = 0.01364234
eigenvalues EBANDS = -550.81219915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16949750 eV
energy without entropy = -88.18313985 energy(sigma->0) = -88.17404495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.2678264E-03 (-0.3223281E-05)
number of electron 50.0000052 magnetization
augmentation part 1.9782067 magnetization
Broyden mixing:
rms(total) = 0.79647E-03 rms(broyden)= 0.79618E-03
rms(prec ) = 0.10880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8395
7.0901 3.4255 2.4071 2.4071 1.5319 1.0759 0.9530 0.9106 1.0714 1.0714
0.9833 0.9833 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2918.67224430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72624423
PAW double counting = 5092.06298510 -5030.24556246
entropy T*S EENTRO = 0.01365287
eigenvalues EBANDS = -550.76644790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16976533 eV
energy without entropy = -88.18341820 energy(sigma->0) = -88.17431629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.1399104E-03 (-0.3429799E-05)
number of electron 50.0000052 magnetization
augmentation part 1.9779303 magnetization
Broyden mixing:
rms(total) = 0.61080E-03 rms(broyden)= 0.61004E-03
rms(prec ) = 0.80965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9211
7.4131 4.1958 2.5778 2.4125 1.8534 1.5990 0.9342 0.9342 0.9030 0.9626
0.9626 1.0128 1.0128 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2918.68038229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72682469
PAW double counting = 5092.39329351 -5030.57636846
entropy T*S EENTRO = 0.01366673
eigenvalues EBANDS = -550.75854654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16990524 eV
energy without entropy = -88.18357197 energy(sigma->0) = -88.17446082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4789857E-04 (-0.5629841E-06)
number of electron 50.0000052 magnetization
augmentation part 1.9779609 magnetization
Broyden mixing:
rms(total) = 0.26054E-03 rms(broyden)= 0.26049E-03
rms(prec ) = 0.34323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9319
7.6905 4.5872 2.6297 2.6297 2.0719 1.5737 0.9391 0.9391 1.0549 1.0549
0.9737 0.9737 1.0041 1.0041 0.9115 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2918.66574540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72625896
PAW double counting = 5092.20361884 -5030.38648040
entropy T*S EENTRO = 0.01366157
eigenvalues EBANDS = -550.77287382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16995314 eV
energy without entropy = -88.18361471 energy(sigma->0) = -88.17450700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1627188E-04 (-0.5653235E-06)
number of electron 50.0000052 magnetization
augmentation part 1.9780412 magnetization
Broyden mixing:
rms(total) = 0.16257E-03 rms(broyden)= 0.16224E-03
rms(prec ) = 0.20826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8960
7.8135 4.7911 2.7793 2.5872 2.0761 1.5748 0.9446 0.9446 1.0685 1.0685
0.9725 0.9725 1.0391 1.0391 0.9259 0.8176 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2918.65989993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72604335
PAW double counting = 5091.97968253 -5030.16247636
entropy T*S EENTRO = 0.01366057
eigenvalues EBANDS = -550.77858669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16996941 eV
energy without entropy = -88.18362998 energy(sigma->0) = -88.17452293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4430708E-05 (-0.8283348E-07)
number of electron 50.0000052 magnetization
augmentation part 1.9780412 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 940.07645593
-Hartree energ DENC = -2918.66447014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72631102
PAW double counting = 5091.89383817 -5030.07671311
entropy T*S EENTRO = 0.01366167
eigenvalues EBANDS = -550.77420858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.16997384 eV
energy without entropy = -88.18363551 energy(sigma->0) = -88.17452773
--------------------------------------------------------------------------------------------------------
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 -79.7106 2 -80.1087 3 -79.3694 4 -78.8131 5 -93.0111
6 -93.3889 7 -92.9354 8 -94.3723 9 -39.5663 10 -39.5961
11 -39.9259 12 -39.8588 13 -39.2797 14 -39.1765 15 -39.2905
16 -40.3711 17 -40.1023 18 -39.9112
E-fermi : -5.2755 XC(G=0): -2.6506 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1963 2.00000
2 -23.7241 2.00000
3 -23.2706 2.00000
4 -21.9102 2.00000
5 -14.1206 2.00000
6 -13.0867 2.00000
7 -12.3923 2.00000
8 -10.6905 2.00000
9 -10.3040 2.00000
10 -9.5792 2.00000
11 -9.3086 2.00000
12 -9.0696 2.00000
13 -9.0070 2.00000
14 -8.6051 2.00000
15 -8.3756 2.00000
16 -8.0204 2.00000
17 -7.8239 2.00000
18 -7.4015 2.00000
19 -7.3090 2.00000
20 -6.8902 2.00000
21 -6.7802 2.00000
22 -6.2692 2.00000
23 -6.0849 2.00000
24 -5.7140 2.00818
25 -5.4379 1.98609
26 -1.9931 -0.00000
27 -0.0939 -0.00000
28 0.3637 0.00000
29 0.5485 0.00000
30 0.6469 0.00000
31 0.9125 0.00000
32 1.2608 0.00000
33 1.3390 0.00000
34 1.4408 0.00000
35 1.6073 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1967 2.00000
2 -23.7247 2.00000
3 -23.2711 2.00000
4 -21.9106 2.00000
5 -14.1209 2.00000
6 -13.0868 2.00000
7 -12.3928 2.00000
8 -10.6908 2.00000
9 -10.3023 2.00000
10 -9.5814 2.00000
11 -9.3106 2.00000
12 -9.0691 2.00000
13 -9.0075 2.00000
14 -8.6048 2.00000
15 -8.3760 2.00000
16 -8.0214 2.00000
17 -7.8249 2.00000
18 -7.4024 2.00000
19 -7.3092 2.00000
20 -6.8912 2.00000
21 -6.7827 2.00000
22 -6.2650 2.00000
23 -6.0887 2.00000
24 -5.7151 2.00801
25 -5.4412 1.99379
26 -1.9906 -0.00000
27 -0.0333 -0.00000
28 0.4435 0.00000
29 0.5956 0.00000
30 0.7023 0.00000
31 0.8574 0.00000
32 0.9392 0.00000
33 1.2869 0.00000
34 1.4504 0.00000
35 1.6743 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1968 2.00000
2 -23.7246 2.00000
3 -23.2711 2.00000
4 -21.9107 2.00000
5 -14.1201 2.00000
6 -13.0872 2.00000
7 -12.3947 2.00000
8 -10.6842 2.00000
9 -10.3114 2.00000
10 -9.5661 2.00000
11 -9.3077 2.00000
12 -9.0832 2.00000
13 -8.9952 2.00000
14 -8.6330 2.00000
15 -8.3812 2.00000
16 -8.0279 2.00000
17 -7.8131 2.00000
18 -7.3953 2.00000
19 -7.2850 2.00000
20 -6.8885 2.00000
21 -6.7854 2.00000
22 -6.2714 2.00000
23 -6.0716 2.00000
24 -5.7448 2.00447
25 -5.4399 1.99083
26 -1.9805 -0.00000
27 -0.0787 -0.00000
28 0.4167 0.00000
29 0.4742 0.00000
30 0.8464 0.00000
31 0.9614 0.00000
32 1.1180 0.00000
33 1.2160 0.00000
34 1.3952 0.00000
35 1.5793 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1968 2.00000
2 -23.7246 2.00000
3 -23.2710 2.00000
4 -21.9107 2.00000
5 -14.1209 2.00000
6 -13.0868 2.00000
7 -12.3926 2.00000
8 -10.6908 2.00000
9 -10.3041 2.00000
10 -9.5794 2.00000
11 -9.3091 2.00000
12 -9.0693 2.00000
13 -9.0086 2.00000
14 -8.6060 2.00000
15 -8.3747 2.00000
16 -8.0226 2.00000
17 -7.8248 2.00000
18 -7.4032 2.00000
19 -7.3095 2.00000
20 -6.8889 2.00000
21 -6.7811 2.00000
22 -6.2694 2.00000
23 -6.0858 2.00000
24 -5.7152 2.00800
25 -5.4402 1.99165
26 -1.9929 -0.00000
27 -0.0337 -0.00000
28 0.4393 0.00000
29 0.6257 0.00000
30 0.6577 0.00000
31 0.7536 0.00000
32 1.0221 0.00000
33 1.3259 0.00000
34 1.4417 0.00000
35 1.6158 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1967 2.00000
2 -23.7247 2.00000
3 -23.2710 2.00000
4 -21.9106 2.00000
5 -14.1201 2.00000
6 -13.0873 2.00000
7 -12.3949 2.00000
8 -10.6841 2.00000
9 -10.3093 2.00000
10 -9.5678 2.00000
11 -9.3092 2.00000
12 -9.0822 2.00000
13 -8.9951 2.00000
14 -8.6322 2.00000
15 -8.3811 2.00000
16 -8.0282 2.00000
17 -7.8136 2.00000
18 -7.3954 2.00000
19 -7.2846 2.00000
20 -6.8887 2.00000
21 -6.7870 2.00000
22 -6.2665 2.00000
23 -6.0751 2.00000
24 -5.7448 2.00448
25 -5.4423 1.99645
26 -1.9780 -0.00000
27 -0.0099 -0.00000
28 0.4527 0.00000
29 0.6410 0.00000
30 0.8698 0.00000
31 0.8900 0.00000
32 0.9242 0.00000
33 1.1453 0.00000
34 1.3403 0.00000
35 1.5363 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1967 2.00000
2 -23.7246 2.00000
3 -23.2711 2.00000
4 -21.9107 2.00000
5 -14.1201 2.00000
6 -13.0871 2.00000
7 -12.3949 2.00000
8 -10.6841 2.00000
9 -10.3112 2.00000
10 -9.5659 2.00000
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12 -9.0823 2.00000
13 -8.9963 2.00000
14 -8.6334 2.00000
15 -8.3797 2.00000
16 -8.0296 2.00000
17 -7.8132 2.00000
18 -7.3963 2.00000
19 -7.2848 2.00000
20 -6.8863 2.00000
21 -6.7853 2.00000
22 -6.2710 2.00000
23 -6.0718 2.00000
24 -5.7446 2.00449
25 -5.4414 1.99440
26 -1.9806 -0.00000
27 -0.0313 -0.00000
28 0.4262 0.00000
29 0.6205 0.00000
30 0.8334 0.00000
31 0.9466 0.00000
32 1.0143 0.00000
33 1.1875 0.00000
34 1.3240 0.00000
35 1.3513 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1967 2.00000
2 -23.7246 2.00000
3 -23.2711 2.00000
4 -21.9106 2.00000
5 -14.1209 2.00000
6 -13.0868 2.00000
7 -12.3929 2.00000
8 -10.6906 2.00000
9 -10.3020 2.00000
10 -9.5811 2.00000
11 -9.3106 2.00000
12 -9.0684 2.00000
13 -9.0084 2.00000
14 -8.6052 2.00000
15 -8.3745 2.00000
16 -8.0229 2.00000
17 -7.8251 2.00000
18 -7.4036 2.00000
19 -7.3091 2.00000
20 -6.8891 2.00000
21 -6.7827 2.00000
22 -6.2645 2.00000
23 -6.0885 2.00000
24 -5.7153 2.00799
25 -5.4429 1.99781
26 -1.9912 -0.00000
27 -0.0039 -0.00000
28 0.5109 0.00000
29 0.6381 0.00000
30 0.7473 0.00000
31 0.8500 0.00000
32 1.0886 0.00000
33 1.2287 0.00000
34 1.2910 0.00000
35 1.3850 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1963 2.00000
2 -23.7243 2.00000
3 -23.2707 2.00000
4 -21.9103 2.00000
5 -14.1200 2.00000
6 -13.0869 2.00000
7 -12.3948 2.00000
8 -10.6837 2.00000
9 -10.3089 2.00000
10 -9.5673 2.00000
11 -9.3088 2.00000
12 -9.0811 2.00000
13 -8.9958 2.00000
14 -8.6322 2.00000
15 -8.3793 2.00000
16 -8.0297 2.00000
17 -7.8134 2.00000
18 -7.3960 2.00000
19 -7.2838 2.00000
20 -6.8861 2.00000
21 -6.7865 2.00000
22 -6.2654 2.00000
23 -6.0743 2.00000
24 -5.7441 2.00454
25 -5.4434 1.99882
26 -1.9787 -0.00000
27 0.0235 -0.00000
28 0.4841 0.00000
29 0.6398 0.00000
30 0.8851 0.00000
31 0.9289 0.00000
32 1.0956 0.00000
33 1.1627 0.00000
34 1.2884 0.00000
35 1.5275 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
13.683 -16.766 -0.041 -0.021 -0.000 0.051 0.027 0.000
-16.766 20.574 0.052 0.027 0.000 -0.066 -0.034 -0.000
-0.041 0.052 -10.250 0.012 -0.038 12.662 -0.017 0.050
-0.021 0.027 0.012 -10.255 0.062 -0.017 12.669 -0.083
-0.000 0.000 -0.038 0.062 -10.352 0.050 -0.083 12.798
0.051 -0.066 12.662 -0.017 0.050 -15.561 0.022 -0.068
0.027 -0.034 -0.017 12.669 -0.083 0.022 -15.570 0.112
0.000 -0.000 0.050 -0.083 12.798 -0.068 0.112 -15.744
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.144 0.072 -0.001 0.058 0.029 -0.000
0.576 0.140 0.133 0.067 0.001 0.027 0.013 -0.000
0.144 0.133 2.265 -0.023 0.072 0.277 -0.017 0.051
0.072 0.067 -0.023 2.298 -0.125 -0.017 0.289 -0.085
-0.001 0.001 0.072 -0.125 2.467 0.051 -0.086 0.416
0.058 0.027 0.277 -0.017 0.051 0.038 -0.005 0.014
0.029 0.013 -0.017 0.289 -0.086 -0.005 0.042 -0.024
-0.000 -0.000 0.051 -0.085 0.416 0.014 -0.024 0.078
------------------------ 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 -33.03252 1168.60120 -195.49433 -94.08424 -56.47960 -671.40182
Hartree 713.27446 1606.53970 598.85476 -59.96812 -43.60952 -455.74490
E(xc) -202.10246 -201.33646 -202.19489 -0.21901 -0.20431 -0.65714
Local -1259.19884 -3331.79960 -991.39573 148.77009 100.41776 1108.68609
n-local 13.65618 15.41524 18.52272 0.97873 1.26072 0.27671
augment 7.31579 6.38464 7.03834 0.25007 -0.24867 0.85849
Kinetic 742.53051 722.80999 743.56215 4.41048 -0.64926 23.74951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0238189 -5.8522362 -13.5739351 0.1380177 0.4871089 5.7669417
in kB -16.0599354 -9.3763202 -21.7478511 0.2211289 0.7804348 9.2396633
external PRESSURE = -15.7280356 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
-----------------------------------------------------------------------------------------------
-.302E+02 0.181E+03 0.640E+02 0.301E+02 -.198E+03 -.727E+02 0.304E+00 0.166E+02 0.855E+01 -.320E-03 0.958E-04 0.602E-03
-.926E+02 -.440E+02 0.154E+03 0.952E+02 0.436E+02 -.173E+03 -.329E+01 0.999E+00 0.196E+02 -.277E-04 0.815E-04 -.167E-03
0.464E+02 0.522E+02 -.167E+03 -.377E+02 -.555E+02 0.183E+03 -.881E+01 0.340E+01 -.162E+02 -.381E-03 -.190E-03 -.212E-03
0.649E+02 -.139E+03 0.839E+01 -.667E+02 0.157E+03 -.199E+02 0.294E+01 -.204E+02 0.110E+02 -.240E-03 0.463E-03 0.462E-03
0.118E+03 0.137E+03 -.106E+02 -.120E+03 -.139E+03 0.115E+02 0.247E+01 0.178E+01 -.599E+00 -.498E-03 -.330E-03 0.292E-03
-.168E+03 0.662E+02 0.317E+02 0.170E+03 -.684E+02 -.306E+02 -.330E+01 0.255E+01 -.104E+01 0.290E-03 0.432E-03 0.194E-04
0.100E+03 -.736E+02 -.129E+03 -.101E+03 0.730E+02 0.131E+03 0.105E+01 0.571E+00 -.250E+01 -.117E-03 0.407E-03 0.189E-04
-.136E+02 -.131E+03 0.489E+02 0.269E+02 0.134E+03 -.493E+02 -.133E+02 -.296E+01 0.154E+01 -.683E-05 -.120E-03 0.178E-03
0.974E+01 0.411E+02 -.297E+02 -.975E+01 -.438E+02 0.316E+02 -.860E-02 0.251E+01 -.200E+01 -.776E-04 -.524E-04 0.153E-04
0.450E+02 0.144E+02 0.267E+02 -.474E+02 -.144E+02 -.286E+02 0.244E+01 -.476E-01 0.196E+01 -.240E-04 -.397E-04 0.931E-04
-.313E+02 0.263E+02 0.359E+02 0.327E+02 -.277E+02 -.384E+02 -.135E+01 0.162E+01 0.244E+01 0.410E-04 -.182E-04 -.178E-04
-.438E+02 0.446E+01 -.296E+02 0.457E+02 -.411E+01 0.320E+02 -.196E+01 -.331E+00 -.246E+01 0.592E-04 0.346E-04 0.825E-04
0.478E+02 -.602E+01 -.152E+02 -.497E+02 0.621E+01 0.152E+02 0.277E+01 0.213E+00 -.269E+00 -.459E-04 0.145E-04 0.560E-04
-.634E+01 -.163E+02 -.471E+02 0.714E+01 0.170E+02 0.488E+02 -.110E+01 -.550E+00 -.256E+01 -.279E-04 0.565E-04 -.308E-05
0.901E+01 -.244E+02 0.305E+02 -.922E+01 0.250E+02 -.304E+02 -.300E+00 -.583E+00 0.269E+01 -.380E-05 0.322E-04 0.754E-04
-.125E+02 -.275E+02 0.375E+02 0.121E+02 0.283E+02 -.389E+02 -.767E+00 -.124E+01 0.232E+01 0.422E-05 0.248E-04 -.181E-04
-.357E+02 -.299E+02 -.213E+02 0.376E+02 0.312E+02 0.236E+02 -.181E+01 -.138E+01 -.228E+01 -.963E-06 0.203E-04 0.669E-04
0.162E+02 -.355E+02 -.489E+01 -.162E+02 0.355E+02 0.425E+01 0.634E+00 0.531E+00 -.281E+01 -.400E-05 0.467E-05 0.945E-04
-----------------------------------------------------------------------------------------------
0.234E+02 -.335E+01 -.175E+02 0.355E-13 -.128E-12 0.338E-13 -.234E+02 0.335E+01 0.174E+02 -.138E-02 0.916E-03 0.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69327 2.26826 4.84059 0.230801 -0.071389 -0.138177
5.58321 4.61953 3.85158 -0.629705 0.663571 0.570354
3.31600 3.62115 6.70604 -0.087520 0.158294 -0.176953
3.39839 6.20255 5.64631 1.135690 -1.499998 -0.493777
3.31701 2.29336 5.73856 -0.051109 0.259033 0.270883
6.03493 3.09744 4.39717 -0.408927 0.272619 0.020313
2.83786 5.20459 6.90691 0.381971 -0.037164 -0.275431
5.05993 6.15805 4.26512 -0.098041 -0.277672 1.116739
3.31759 1.12179 6.64841 -0.020406 -0.118209 -0.092662
2.15215 2.31532 4.80275 0.055274 -0.039252 0.053250
6.66470 2.36370 3.26718 -0.020802 0.142261 0.015727
6.96185 3.26075 5.55495 -0.031107 0.019195 -0.054713
1.29230 5.12761 7.03159 0.840220 0.402398 -0.291233
3.43466 5.54479 8.29147 -0.294056 0.134976 -0.818844
3.44697 8.01193 4.10662 -0.509406 0.010004 2.829014
5.39672 6.89251 2.91419 -1.156289 -0.452950 0.915482
5.91591 6.78728 5.30289 0.003457 -0.082950 0.003264
3.27743 7.83458 5.03823 0.659956 0.517234 -3.453233
-----------------------------------------------------------------------------------
total drift: 0.019486 0.005359 -0.020418
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.1699738424 eV
energy without entropy= -88.1836355110 energy(sigma->0) = -88.17452773
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.240 2.935 0.005 4.179
3 1.237 2.964 0.005 4.207
4 1.263 2.811 0.004 4.078
5 0.672 0.956 0.306 1.934
6 0.672 0.942 0.291 1.905
7 0.667 0.896 0.263 1.826
8 0.680 0.799 0.182 1.661
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.144 0.001 0.000 0.145
14 0.145 0.001 0.000 0.146
15 0.135 0.001 0.000 0.136
16 0.138 0.001 0.000 0.138
17 0.150 0.001 0.000 0.151
18 0.118 0.001 0.000 0.119
--------------------------------------------------
tot 9.10 15.29 1.06 25.45
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 161.343
User time (sec): 160.371
System time (sec): 0.972
Elapsed time (sec): 161.556
Maximum memory used (kb): 888236.
Average memory used (kb): N/A
Minor page faults: 185200
Major page faults: 0
Voluntary context switches: 4194