./iterations/neb0_image02_iter16_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 21:12:26
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 0.238 0.475- 5 1.65 6 1.65
2 0.554 0.475 0.371- 6 1.66 8 1.67
3 0.332 0.375 0.660- 5 1.62 7 1.66
4 0.287 0.643 0.609- 18 0.92 7 1.71
5 0.329 0.246 0.562- 9 1.50 10 1.50 3 1.62 1 1.65
6 0.601 0.328 0.433- 11 1.50 12 1.51 1 1.65 2 1.66
7 0.270 0.516 0.722- 13 1.49 14 1.49 3 1.66 4 1.71
8 0.520 0.639 0.378- 16 1.48 15 1.49 17 1.50 2 1.67
9 0.321 0.122 0.645- 5 1.50
10 0.214 0.255 0.466- 5 1.50
11 0.673 0.246 0.329- 6 1.50
12 0.688 0.344 0.555- 6 1.51
13 0.124 0.495 0.736- 7 1.49
14 0.343 0.538 0.850- 7 1.49
15 0.387 0.700 0.351- 8 1.49
16 0.602 0.702 0.273- 8 1.48
17 0.566 0.685 0.513- 8 1.50
18 0.333 0.723 0.603- 4 0.92
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)
0.468577050 0.238388070 0.474558290
0.554275350 0.475321180 0.371422430
0.332426460 0.375242700 0.659895960
0.286541790 0.643416370 0.609428680
0.328915690 0.246071610 0.561577940
0.600852610 0.328123400 0.432650350
0.270257370 0.515959080 0.721561350
0.520022190 0.638726400 0.378235820
0.320618590 0.122442900 0.645330660
0.213719560 0.255332990 0.466221730
0.672541180 0.246187850 0.329190620
0.687774610 0.343999540 0.554537690
0.123672150 0.494909320 0.736206100
0.342625560 0.538281930 0.849990710
0.386792430 0.699898030 0.351163550
0.602312490 0.701787450 0.272542170
0.565550080 0.685324730 0.513363010
0.332610950 0.723104400 0.603180920
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)
0.46857705 0.23838807 0.47455829
0.55427535 0.47532118 0.37142243
0.33242646 0.37524270 0.65989596
0.28654179 0.64341637 0.60942868
0.32891569 0.24607161 0.56157794
0.60085261 0.32812340 0.43265035
0.27025737 0.51595908 0.72156135
0.52002219 0.63872640 0.37823582
0.32061859 0.12244290 0.64533066
0.21371956 0.25533299 0.46622173
0.67254118 0.24618785 0.32919062
0.68777461 0.34399954 0.55453769
0.12367215 0.49490932 0.73620610
0.34262556 0.53828193 0.84999071
0.38679243 0.69989803 0.35116355
0.60231249 0.70178745 0.27254217
0.56555008 0.68532473 0.51336301
0.33261095 0.72310440 0.60318092
position of ions in cartesian coordinates (Angst):
4.68577050 2.38388070 4.74558290
5.54275350 4.75321180 3.71422430
3.32426460 3.75242700 6.59895960
2.86541790 6.43416370 6.09428680
3.28915690 2.46071610 5.61577940
6.00852610 3.28123400 4.32650350
2.70257370 5.15959080 7.21561350
5.20022190 6.38726400 3.78235820
3.20618590 1.22442900 6.45330660
2.13719560 2.55332990 4.66221730
6.72541180 2.46187850 3.29190620
6.87774610 3.43999540 5.54537690
1.23672150 4.94909320 7.36206100
3.42625560 5.38281930 8.49990710
3.86792430 6.99898030 3.51163550
6.02312490 7.01787450 2.72542170
5.65550080 6.85324730 5.13363010
3.32610950 7.23104400 6.03180920
--------------------------------------------------------------------------------------------------------
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) : 0.3653841E+03 (-0.1428330E+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 = 873.60847199
-Hartree energ DENC = -2670.91877442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70420575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00276099
eigenvalues EBANDS = -269.73185768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.38410265 eV
energy without entropy = 365.38686364 energy(sigma->0) = 365.38502298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3611164E+03 (-0.3471370E+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 = 873.60847199
-Hartree energ DENC = -2670.91877442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70420575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00266158
eigenvalues EBANDS = -630.85367879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.26770411 eV
energy without entropy = 4.26504253 energy(sigma->0) = 4.26681692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9958896E+02 (-0.9924188E+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 = 873.60847199
-Hartree energ DENC = -2670.91877442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70420575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768290
eigenvalues EBANDS = -730.45766350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.32125928 eV
energy without entropy = -95.33894218 energy(sigma->0) = -95.32715358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4481767E+01 (-0.4469403E+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 = 873.60847199
-Hartree energ DENC = -2670.91877442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70420575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02566195
eigenvalues EBANDS = -734.94740919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.80302593 eV
energy without entropy = -99.82868787 energy(sigma->0) = -99.81157991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8667992E-01 (-0.8663104E-01)
number of electron 49.9999921 magnetization
augmentation part 2.6958377 magnetization
Broyden mixing:
rms(total) = 0.21983E+01 rms(broyden)= 0.21972E+01
rms(prec ) = 0.27170E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2670.91877442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70420575
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02512574
eigenvalues EBANDS = -735.03355291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88970585 eV
energy without entropy = -99.91483159 energy(sigma->0) = -99.89808110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8705047E+01 (-0.3152626E+01)
number of electron 49.9999932 magnetization
augmentation part 2.1256892 magnetization
Broyden mixing:
rms(total) = 0.11494E+01 rms(broyden)= 0.11490E+01
rms(prec ) = 0.12829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2774.03646928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47560059
PAW double counting = 3051.12387672 -2989.54159342
entropy T*S EENTRO = 0.01826285
eigenvalues EBANDS = -628.46795911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18465845 eV
energy without entropy = -91.20292130 energy(sigma->0) = -91.19074606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7817844E+00 (-0.1843338E+00)
number of electron 49.9999933 magnetization
augmentation part 2.0372368 magnetization
Broyden mixing:
rms(total) = 0.48180E+00 rms(broyden)= 0.48174E+00
rms(prec ) = 0.59019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
1.1603 1.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2798.92622805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.47838091
PAW double counting = 4577.56441764 -4516.09083910
entropy T*S EENTRO = 0.01644147
eigenvalues EBANDS = -604.68867013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40287409 eV
energy without entropy = -90.41931555 energy(sigma->0) = -90.40835457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3813310E+00 (-0.5649657E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0611368 magnetization
Broyden mixing:
rms(total) = 0.17169E+00 rms(broyden)= 0.17168E+00
rms(prec ) = 0.23476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
2.1807 1.0978 1.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2813.38811553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.67942171
PAW double counting = 5227.90082754 -5166.42917322
entropy T*S EENTRO = 0.01507403
eigenvalues EBANDS = -591.04320081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02154308 eV
energy without entropy = -90.03661711 energy(sigma->0) = -90.02656776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9272728E-01 (-0.1393434E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0625939 magnetization
Broyden mixing:
rms(total) = 0.43466E-01 rms(broyden)= 0.43445E-01
rms(prec ) = 0.86736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
2.3905 1.0890 1.0890 1.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2829.87097016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73786776
PAW double counting = 5508.66064352 -5447.25310778
entropy T*S EENTRO = 0.01487186
eigenvalues EBANDS = -575.46174419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92881580 eV
energy without entropy = -89.94368766 energy(sigma->0) = -89.93377308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7021292E-02 (-0.4259553E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0535986 magnetization
Broyden mixing:
rms(total) = 0.31049E-01 rms(broyden)= 0.31037E-01
rms(prec ) = 0.54339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
2.2680 2.2680 0.9326 1.1152 1.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2838.50156321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10532129
PAW double counting = 5539.57482441 -5478.18064851
entropy T*S EENTRO = 0.01472296
eigenvalues EBANDS = -567.17807463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92179451 eV
energy without entropy = -89.93651747 energy(sigma->0) = -89.92670216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4203168E-02 (-0.6745208E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0565464 magnetization
Broyden mixing:
rms(total) = 0.11790E-01 rms(broyden)= 0.11788E-01
rms(prec ) = 0.31321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5523
2.6588 2.0622 1.0208 1.1990 1.1864 1.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2839.66179036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05246408
PAW double counting = 5483.37304821 -5421.94603107
entropy T*S EENTRO = 0.01461624
eigenvalues EBANDS = -566.00192797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92599767 eV
energy without entropy = -89.94061392 energy(sigma->0) = -89.93086975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3213992E-02 (-0.5346273E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0590407 magnetization
Broyden mixing:
rms(total) = 0.12597E-01 rms(broyden)= 0.12591E-01
rms(prec ) = 0.22874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
2.6934 2.6934 0.9681 1.1565 1.1565 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2842.27005837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13163582
PAW double counting = 5484.22407160 -5422.78609068
entropy T*S EENTRO = 0.01461653
eigenvalues EBANDS = -563.48700975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92921167 eV
energy without entropy = -89.94382820 energy(sigma->0) = -89.93408384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2928257E-02 (-0.1956982E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0574523 magnetization
Broyden mixing:
rms(total) = 0.81041E-02 rms(broyden)= 0.81022E-02
rms(prec ) = 0.14916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6880
3.5806 2.4109 2.2736 0.9478 1.0823 1.0823 1.0632 1.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2843.29295864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12573834
PAW double counting = 5470.71686411 -5409.27591172
entropy T*S EENTRO = 0.01459467
eigenvalues EBANDS = -562.46408987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93213992 eV
energy without entropy = -89.94673460 energy(sigma->0) = -89.93700481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2894231E-02 (-0.1172616E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0564851 magnetization
Broyden mixing:
rms(total) = 0.61833E-02 rms(broyden)= 0.61818E-02
rms(prec ) = 0.94756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
4.0922 2.4402 2.4402 1.1313 1.1313 1.0310 0.8760 0.9618 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2844.74294373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16690334
PAW double counting = 5483.93310796 -5422.49204909
entropy T*S EENTRO = 0.01455557
eigenvalues EBANDS = -561.05823138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93503415 eV
energy without entropy = -89.94958972 energy(sigma->0) = -89.93988601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2155148E-02 (-0.4247432E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0563967 magnetization
Broyden mixing:
rms(total) = 0.29682E-02 rms(broyden)= 0.29669E-02
rms(prec ) = 0.50351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7892
5.2190 2.6344 2.2032 1.5809 1.0481 1.0481 1.1163 1.1163 0.9338 0.9917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2845.08406016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17097126
PAW double counting = 5483.57958153 -5422.13960431
entropy T*S EENTRO = 0.01453615
eigenvalues EBANDS = -560.72223696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93718930 eV
energy without entropy = -89.95172545 energy(sigma->0) = -89.94203468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1290199E-02 (-0.3212834E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0575376 magnetization
Broyden mixing:
rms(total) = 0.29194E-02 rms(broyden)= 0.29174E-02
rms(prec ) = 0.41647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8265
5.7346 2.8415 2.5168 1.6310 1.1317 1.1317 0.9215 1.0727 1.0727 1.0188
1.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2845.06112231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15886301
PAW double counting = 5479.50185709 -5418.05926087
entropy T*S EENTRO = 0.01451559
eigenvalues EBANDS = -560.73695520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93847950 eV
energy without entropy = -89.95299510 energy(sigma->0) = -89.94331803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.7031944E-03 (-0.1012043E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0571283 magnetization
Broyden mixing:
rms(total) = 0.15099E-02 rms(broyden)= 0.15096E-02
rms(prec ) = 0.20844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9491
6.6795 3.1150 2.5844 2.1751 1.6062 1.0553 1.0553 1.1262 1.1262 1.0581
0.9040 0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2845.19266861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16258876
PAW double counting = 5482.06374192 -5420.62277575
entropy T*S EENTRO = 0.01451934
eigenvalues EBANDS = -560.60821154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93918270 eV
energy without entropy = -89.95370203 energy(sigma->0) = -89.94402248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4316927E-03 (-0.1028107E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0571309 magnetization
Broyden mixing:
rms(total) = 0.11599E-02 rms(broyden)= 0.11590E-02
rms(prec ) = 0.14640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
7.1365 3.6161 2.5841 2.1850 1.5213 1.0389 1.0389 1.1034 1.1034 0.9604
0.9239 0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2845.12744189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15828491
PAW double counting = 5482.58546485 -5421.14405818
entropy T*S EENTRO = 0.01453217
eigenvalues EBANDS = -560.67001945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93961439 eV
energy without entropy = -89.95414656 energy(sigma->0) = -89.94445845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4342292E-04 (-0.4150734E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0571431 magnetization
Broyden mixing:
rms(total) = 0.85411E-03 rms(broyden)= 0.85409E-03
rms(prec ) = 0.10987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
7.2593 3.7939 2.4609 2.3470 1.4936 1.2981 1.2981 1.0841 1.0841 1.0913
1.0913 0.9089 0.9089 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2845.11961381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15772618
PAW double counting = 5482.42633940 -5420.98487281
entropy T*S EENTRO = 0.01452453
eigenvalues EBANDS = -560.67738448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93965781 eV
energy without entropy = -89.95418234 energy(sigma->0) = -89.94449932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.7757276E-04 (-0.3515915E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0572933 magnetization
Broyden mixing:
rms(total) = 0.75833E-03 rms(broyden)= 0.75744E-03
rms(prec ) = 0.98463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
7.4220 4.1048 2.5376 2.5376 1.7090 1.1067 1.1067 1.1716 1.1716 1.0647
1.0647 0.9121 0.9121 0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2845.09516522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15658651
PAW double counting = 5481.86556688 -5420.42376201
entropy T*S EENTRO = 0.01451105
eigenvalues EBANDS = -560.70109577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93973538 eV
energy without entropy = -89.95424643 energy(sigma->0) = -89.94457240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3006331E-04 (-0.7254077E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0572163 magnetization
Broyden mixing:
rms(total) = 0.33033E-03 rms(broyden)= 0.33027E-03
rms(prec ) = 0.42566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9666
7.7507 4.6054 2.7233 2.7233 1.9778 1.6078 1.0399 1.0399 1.0358 1.0358
1.1212 1.1212 0.9538 0.9538 0.8878 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2845.10637778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15752648
PAW double counting = 5482.42314285 -5420.98172936
entropy T*S EENTRO = 0.01451941
eigenvalues EBANDS = -560.69047023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93976545 eV
energy without entropy = -89.95428486 energy(sigma->0) = -89.94460525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1554617E-04 (-0.7088695E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0571264 magnetization
Broyden mixing:
rms(total) = 0.18208E-03 rms(broyden)= 0.18163E-03
rms(prec ) = 0.22795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9198
7.8056 4.7337 2.8932 2.5052 2.0607 1.7453 1.0600 1.0600 1.0337 1.0337
1.1076 1.1076 0.9335 0.9335 0.9015 0.9015 0.8196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2845.10694028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15765939
PAW double counting = 5482.37303875 -5420.93170064
entropy T*S EENTRO = 0.01452310
eigenvalues EBANDS = -560.68998451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93978099 eV
energy without entropy = -89.95430410 energy(sigma->0) = -89.94462203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3201558E-05 (-0.1319845E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0571264 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.60847199
-Hartree energ DENC = -2845.10475405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15748987
PAW double counting = 5482.24437928 -5420.80295103
entropy T*S EENTRO = 0.01452385
eigenvalues EBANDS = -560.69209531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93978420 eV
energy without entropy = -89.95430805 energy(sigma->0) = -89.94462548
--------------------------------------------------------------------------------------------------------
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 -79.5479 2 -79.6321 3 -79.7417 4 -79.5810 5 -93.0860
6 -93.1643 7 -93.3168 8 -92.7834 9 -39.6082 10 -39.5713
11 -39.5769 12 -39.5517 13 -39.7214 14 -39.8638 15 -39.8239
16 -39.4291 17 -39.6109 18 -44.6598
E-fermi : -5.6861 XC(G=0): -2.6552 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1607 2.00000
2 -23.8967 2.00000
3 -23.6040 2.00000
4 -23.2352 2.00000
5 -14.1386 2.00000
6 -13.5406 2.00000
7 -12.7226 2.00000
8 -11.6550 2.00000
9 -10.5101 2.00000
10 -9.8534 2.00000
11 -9.3774 2.00000
12 -9.2617 2.00000
13 -8.8855 2.00000
14 -8.5066 2.00000
15 -8.4597 2.00000
16 -8.0822 2.00000
17 -7.7384 2.00000
18 -7.4307 2.00000
19 -7.0637 2.00000
20 -6.8713 2.00000
21 -6.7997 2.00000
22 -6.3265 2.00006
23 -6.2361 2.00071
24 -6.1275 2.00776
25 -5.8520 1.99426
26 -0.1955 0.00000
27 0.0810 0.00000
28 0.5263 0.00000
29 0.6097 0.00000
30 0.6720 0.00000
31 1.2089 0.00000
32 1.3388 0.00000
33 1.5017 0.00000
34 1.5399 0.00000
35 1.7667 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1611 2.00000
2 -23.8972 2.00000
3 -23.6045 2.00000
4 -23.2357 2.00000
5 -14.1389 2.00000
6 -13.5409 2.00000
7 -12.7230 2.00000
8 -11.6555 2.00000
9 -10.5095 2.00000
10 -9.8534 2.00000
11 -9.3794 2.00000
12 -9.2626 2.00000
13 -8.8852 2.00000
14 -8.5062 2.00000
15 -8.4599 2.00000
16 -8.0827 2.00000
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18 -7.4313 2.00000
19 -7.0663 2.00000
20 -6.8727 2.00000
21 -6.8010 2.00000
22 -6.3274 2.00006
23 -6.2377 2.00068
24 -6.1231 2.00842
25 -5.8563 2.00386
26 -0.1825 0.00000
27 0.2367 0.00000
28 0.5152 0.00000
29 0.6583 0.00000
30 0.7081 0.00000
31 0.9115 0.00000
32 1.2641 0.00000
33 1.4174 0.00000
34 1.6168 0.00000
35 1.6909 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1613 2.00000
2 -23.8973 2.00000
3 -23.6044 2.00000
4 -23.2357 2.00000
5 -14.1378 2.00000
6 -13.5410 2.00000
7 -12.7254 2.00000
8 -11.6553 2.00000
9 -10.5063 2.00000
10 -9.8527 2.00000
11 -9.3774 2.00000
12 -9.2671 2.00000
13 -8.8849 2.00000
14 -8.5097 2.00000
15 -8.4612 2.00000
16 -8.0836 2.00000
17 -7.7412 2.00000
18 -7.4296 2.00000
19 -7.0648 2.00000
20 -6.8689 2.00000
21 -6.7959 2.00000
22 -6.3335 2.00005
23 -6.2365 2.00070
24 -6.1277 2.00772
25 -5.8450 1.97719
26 -0.1519 0.00000
27 0.0971 0.00000
28 0.4053 0.00000
29 0.6292 0.00000
30 0.8310 0.00000
31 1.0065 0.00000
32 1.1580 0.00000
33 1.4835 0.00000
34 1.5535 0.00000
35 1.6331 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1613 2.00000
2 -23.8972 2.00000
3 -23.6044 2.00000
4 -23.2356 2.00000
5 -14.1389 2.00000
6 -13.5407 2.00000
7 -12.7231 2.00000
8 -11.6557 2.00000
9 -10.5097 2.00000
10 -9.8541 2.00000
11 -9.3791 2.00000
12 -9.2614 2.00000
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21 -6.8010 2.00000
22 -6.3284 2.00005
23 -6.2362 2.00070
24 -6.1284 2.00762
25 -5.8535 1.99765
26 -0.1857 0.00000
27 0.2284 0.00000
28 0.4344 0.00000
29 0.6343 0.00000
30 0.7354 0.00000
31 1.0650 0.00000
32 1.2317 0.00000
33 1.4418 0.00000
34 1.5581 0.00000
35 1.6318 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1611 2.00000
2 -23.8973 2.00000
3 -23.6045 2.00000
4 -23.2356 2.00000
5 -14.1377 2.00000
6 -13.5411 2.00000
7 -12.7255 2.00000
8 -11.6553 2.00000
9 -10.5054 2.00000
10 -9.8524 2.00000
11 -9.3790 2.00000
12 -9.2676 2.00000
13 -8.8840 2.00000
14 -8.5088 2.00000
15 -8.4610 2.00000
16 -8.0834 2.00000
17 -7.7419 2.00000
18 -7.4293 2.00000
19 -7.0665 2.00000
20 -6.8697 2.00000
21 -6.7965 2.00000
22 -6.3334 2.00005
23 -6.2374 2.00068
24 -6.1223 2.00854
25 -5.8489 1.98688
26 -0.1467 0.00000
27 0.1840 0.00000
28 0.5510 0.00000
29 0.5987 0.00000
30 0.8596 0.00000
31 0.9468 0.00000
32 1.1702 0.00000
33 1.2944 0.00000
34 1.4957 0.00000
35 1.5966 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1610 2.00000
2 -23.8972 2.00000
3 -23.6044 2.00000
4 -23.2358 2.00000
5 -14.1378 2.00000
6 -13.5409 2.00000
7 -12.7255 2.00000
8 -11.6556 2.00000
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12 -9.2665 2.00000
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14 -8.5094 2.00000
15 -8.4598 2.00000
16 -8.0848 2.00000
17 -7.7414 2.00000
18 -7.4298 2.00000
19 -7.0653 2.00000
20 -6.8671 2.00000
21 -6.7964 2.00000
22 -6.3345 2.00005
23 -6.2359 2.00071
24 -6.1277 2.00772
25 -5.8452 1.97772
26 -0.1218 0.00000
27 0.1401 0.00000
28 0.4290 0.00000
29 0.6679 0.00000
30 0.8321 0.00000
31 0.9677 0.00000
32 1.1986 0.00000
33 1.2830 0.00000
34 1.4970 0.00000
35 1.6410 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1611 2.00000
2 -23.8972 2.00000
3 -23.6045 2.00000
4 -23.2357 2.00000
5 -14.1388 2.00000
6 -13.5408 2.00000
7 -12.7231 2.00000
8 -11.6557 2.00000
9 -10.5088 2.00000
10 -9.8538 2.00000
11 -9.3806 2.00000
12 -9.2620 2.00000
13 -8.8848 2.00000
14 -8.5059 2.00000
15 -8.4587 2.00000
16 -8.0838 2.00000
17 -7.7400 2.00000
18 -7.4314 2.00000
19 -7.0670 2.00000
20 -6.8708 2.00000
21 -6.8014 2.00000
22 -6.3284 2.00005
23 -6.2371 2.00069
24 -6.1233 2.00839
25 -5.8569 2.00517
26 -0.1736 0.00000
27 0.3157 0.00000
28 0.5529 0.00000
29 0.6193 0.00000
30 0.8921 0.00000
31 0.9293 0.00000
32 1.1336 0.00000
33 1.2858 0.00000
34 1.4659 0.00000
35 1.6653 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1608 2.00000
2 -23.8967 2.00000
3 -23.6041 2.00000
4 -23.2353 2.00000
5 -14.1376 2.00000
6 -13.5408 2.00000
7 -12.7252 2.00000
8 -11.6551 2.00000
9 -10.5045 2.00000
10 -9.8526 2.00000
11 -9.3798 2.00000
12 -9.2666 2.00000
13 -8.8833 2.00000
14 -8.5082 2.00000
15 -8.4592 2.00000
16 -8.0843 2.00000
17 -7.7418 2.00000
18 -7.4289 2.00000
19 -7.0667 2.00000
20 -6.8675 2.00000
21 -6.7960 2.00000
22 -6.3341 2.00005
23 -6.2363 2.00070
24 -6.1221 2.00857
25 -5.8487 1.98655
26 -0.1183 0.00000
27 0.2118 0.00000
28 0.5323 0.00000
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30 0.9358 0.00000
31 1.0732 0.00000
32 1.1819 0.00000
33 1.3316 0.00000
34 1.4430 0.00000
35 1.5844 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
13.657 -16.732 -0.045 -0.022 0.005 0.057 0.027 -0.006
-16.732 20.529 0.058 0.028 -0.006 -0.073 -0.035 0.008
-0.045 0.058 -10.223 0.011 -0.036 12.624 -0.014 0.048
-0.022 0.028 0.011 -10.223 0.059 -0.014 12.624 -0.079
0.005 -0.006 -0.036 0.059 -10.318 0.048 -0.079 12.751
0.057 -0.073 12.624 -0.014 0.048 -15.507 0.019 -0.065
0.027 -0.035 -0.014 12.624 -0.079 0.019 -15.507 0.107
-0.006 0.008 0.048 -0.079 12.751 -0.065 0.107 -15.678
total augmentation occupancy for first ion, spin component: 1
2.999 0.567 0.156 0.075 -0.016 0.063 0.030 -0.006
0.567 0.139 0.148 0.071 -0.015 0.029 0.014 -0.003
0.156 0.148 2.262 -0.019 0.067 0.280 -0.014 0.049
0.075 0.071 -0.019 2.281 -0.116 -0.014 0.283 -0.082
-0.016 -0.015 0.067 -0.116 2.452 0.049 -0.082 0.410
0.063 0.029 0.280 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.014 0.283 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.049 -0.082 0.410 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -55.43485 1060.08777 -131.04651 -69.33466 -36.69995 -592.28014
Hartree 709.84897 1452.81121 682.44055 -59.27440 -21.91059 -432.06847
E(xc) -204.00289 -202.89653 -204.08182 0.07364 -0.09552 -0.35084
Local -1241.00097 -3053.34697 -1147.17489 137.07210 56.79803 1012.68462
n-local 15.56305 13.81249 14.60148 -1.48818 -0.01737 0.70585
augment 7.87403 6.10172 8.45649 -0.37864 0.19743 0.37446
Kinetic 756.65393 709.23529 764.59763 -3.90771 4.17637 10.29075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9656721 -6.6619630 -4.6740314 2.7621552 2.4484034 -0.6437853
in kB -4.7515327 -10.6736461 -7.4886272 4.4254624 3.9227764 -1.0314581
external PRESSURE = -7.6379353 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
-----------------------------------------------------------------------------------------------
-.324E+02 0.182E+03 0.642E+02 0.343E+02 -.201E+03 -.731E+02 -.191E+01 0.186E+02 0.893E+01 -.944E-04 -.295E-03 0.189E-03
-.674E+02 -.433E+02 0.132E+03 0.665E+02 0.404E+02 -.145E+03 0.506E+00 0.286E+01 0.134E+02 0.293E-03 -.624E-04 -.931E-03
0.219E+02 0.458E+02 -.132E+03 -.947E+01 -.463E+02 0.140E+03 -.125E+02 0.144E+01 -.850E+01 0.108E-03 -.249E-03 0.531E-03
0.914E+02 -.129E+03 0.146E+02 -.113E+03 0.112E+03 -.326E+02 0.199E+02 0.132E+02 0.190E+02 -.128E-03 0.551E-03 0.250E-03
0.118E+03 0.134E+03 -.367E-01 -.120E+03 -.136E+03 -.138E+00 0.255E+01 0.126E+01 -.225E+00 -.425E-03 0.127E-03 0.617E-03
-.162E+03 0.586E+02 0.225E+02 0.166E+03 -.610E+02 -.213E+02 -.351E+01 0.250E+01 -.128E+01 0.265E-03 0.650E-03 -.390E-03
0.778E+02 -.412E+02 -.143E+03 -.803E+02 0.406E+02 0.148E+03 0.273E+01 0.146E+01 -.562E+01 0.131E-03 -.215E-03 -.234E-04
-.989E+01 -.130E+03 0.475E+02 0.122E+02 0.137E+03 -.476E+02 -.135E+01 -.660E+01 0.337E+00 0.175E-03 -.421E-03 -.174E-03
0.119E+02 0.421E+02 -.256E+02 -.120E+02 -.446E+02 0.273E+02 0.167E+00 0.257E+01 -.176E+01 -.519E-04 -.562E-04 0.485E-04
0.441E+02 0.125E+02 0.284E+02 -.464E+02 -.124E+02 -.303E+02 0.238E+01 -.187E+00 0.199E+01 -.634E-04 -.349E-04 0.460E-04
-.329E+02 0.272E+02 0.321E+02 0.342E+02 -.286E+02 -.341E+02 -.148E+01 0.175E+01 0.212E+01 0.569E-04 -.447E-04 -.697E-04
-.416E+02 0.316E+01 -.309E+02 0.432E+02 -.272E+01 0.332E+02 -.177E+01 -.276E+00 -.249E+01 0.828E-04 0.423E-05 0.480E-04
0.486E+02 0.107E+01 -.187E+02 -.517E+02 -.142E+01 0.190E+02 0.315E+01 0.455E+00 -.288E+00 -.272E-04 -.330E-04 0.378E-04
-.114E+02 -.110E+02 -.465E+02 0.129E+02 0.116E+02 0.491E+02 -.155E+01 -.426E+00 -.273E+01 0.105E-04 -.133E-05 0.351E-04
0.263E+02 -.266E+02 0.231E+02 -.293E+02 0.273E+02 -.236E+02 0.272E+01 -.141E+01 0.588E+00 0.150E-04 0.621E-04 -.165E-04
-.230E+02 -.266E+02 0.311E+02 0.251E+02 0.280E+02 -.335E+02 -.173E+01 -.136E+01 0.226E+01 0.211E-04 0.315E-04 -.484E-04
-.247E+02 -.282E+02 -.246E+02 0.256E+02 0.292E+02 0.272E+02 -.974E+00 -.910E+00 -.271E+01 -.644E-05 0.418E-04 0.202E-04
-.367E+02 -.969E+02 0.142E+01 0.430E+02 0.108E+03 -.207E+01 -.478E+01 -.859E+01 0.937E+00 -.487E-04 -.222E-04 0.493E-04
-----------------------------------------------------------------------------------------------
-.252E+01 -.264E+02 -.239E+02 0.711E-14 0.284E-13 -.333E-13 0.252E+01 0.264E+02 0.239E+02 0.314E-03 0.327E-04 0.219E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68577 2.38388 4.74558 0.011597 0.130548 0.013670
5.54275 4.75321 3.71422 -0.370354 -0.050289 0.090044
3.32426 3.75243 6.59896 -0.109789 0.851405 0.423024
2.86542 6.43416 6.09429 -1.823528 -3.668599 0.941119
3.28916 2.46072 5.61578 0.052553 -0.447407 -0.399594
6.00853 3.28123 4.32650 -0.227538 0.103774 -0.032262
2.70257 5.15959 7.21561 0.300178 0.831437 -1.177194
5.20022 6.38726 3.78236 0.972365 -0.112458 0.145808
3.20619 1.22443 6.45331 0.002912 0.092413 -0.082251
2.13720 2.55333 4.66222 0.092303 -0.004746 0.102910
6.72541 2.46188 3.29191 -0.145080 0.344858 0.060015
6.87775 3.44000 5.54538 -0.157824 0.166627 -0.219814
1.23672 4.94909 7.36206 0.059027 0.107163 0.070415
3.42626 5.38282 8.49991 -0.063258 0.159143 -0.096433
3.86792 6.99898 3.51164 -0.312630 -0.645964 0.062928
6.02312 7.01787 2.72542 0.283006 0.030839 -0.107197
5.65550 6.85325 5.13363 -0.078296 0.063119 -0.083229
3.32611 7.23104 6.03181 1.514358 2.048138 0.288042
-----------------------------------------------------------------------------------
total drift: 0.002880 -0.006153 0.007708
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9397841954 eV
energy without entropy= -89.9543080489 energy(sigma->0) = -89.94462548
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.966 0.005 4.209
2 1.230 2.960 0.004 4.194
3 1.234 2.980 0.004 4.219
4 1.232 2.977 0.009 4.217
5 0.671 0.959 0.312 1.941
6 0.667 0.932 0.292 1.890
7 0.666 0.918 0.274 1.858
8 0.682 0.965 0.197 1.844
9 0.152 0.001 0.000 0.152
10 0.151 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 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.151
15 0.150 0.001 0.000 0.150
16 0.153 0.001 0.000 0.154
17 0.150 0.001 0.000 0.151
18 0.166 0.007 0.001 0.174
--------------------------------------------------
tot 9.14 15.67 1.10 25.91
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): 162.079
User time (sec): 160.811
System time (sec): 1.268
Elapsed time (sec): 162.234
Maximum memory used (kb): 893060.
Average memory used (kb): N/A
Minor page faults: 176036
Major page faults: 0
Voluntary context switches: 4174