./iterations/neb0_image02_iter140_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:00:50
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 0.467 0.244 0.485- 5 1.64 6 1.64
2 0.533 0.480 0.373- 6 1.64 8 1.65
3 0.325 0.368 0.679- 5 1.64 7 1.65
4 0.272 0.625 0.601- 18 0.97 7 1.64
5 0.329 0.241 0.575- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.590 0.338 0.430- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.257 0.513 0.720- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.542 0.645 0.370- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.331 0.116 0.655- 5 1.49
10 0.211 0.246 0.483- 5 1.49
11 0.656 0.264 0.319- 6 1.49
12 0.684 0.366 0.543- 6 1.49
13 0.111 0.494 0.741- 7 1.49
14 0.328 0.557 0.844- 7 1.49
15 0.408 0.698 0.337- 8 1.48
16 0.642 0.688 0.267- 8 1.50
17 0.584 0.698 0.504- 8 1.50
18 0.341 0.694 0.605- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466683060 0.244049830 0.485054650
0.532875140 0.480477540 0.372927410
0.324647420 0.368205530 0.678678550
0.272307530 0.624723270 0.600629580
0.329086900 0.240957010 0.574578710
0.589998320 0.337830140 0.430476890
0.257109490 0.512863770 0.720212580
0.541928480 0.644911410 0.370091910
0.331357430 0.115591180 0.655025960
0.211196310 0.245516220 0.483415130
0.655953440 0.263598210 0.319494610
0.683924280 0.366032280 0.543014020
0.110635100 0.493539620 0.740523740
0.327861710 0.556606960 0.843757070
0.407522970 0.697960460 0.336802350
0.641837170 0.687832550 0.267383540
0.584384140 0.698250750 0.503625210
0.340777200 0.693571230 0.605366160
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)
0.46668306 0.24404983 0.48505465
0.53287514 0.48047754 0.37292741
0.32464742 0.36820553 0.67867855
0.27230753 0.62472327 0.60062958
0.32908690 0.24095701 0.57457871
0.58999832 0.33783014 0.43047689
0.25710949 0.51286377 0.72021258
0.54192848 0.64491141 0.37009191
0.33135743 0.11559118 0.65502596
0.21119631 0.24551622 0.48341513
0.65595344 0.26359821 0.31949461
0.68392428 0.36603228 0.54301402
0.11063510 0.49353962 0.74052374
0.32786171 0.55660696 0.84375707
0.40752297 0.69796046 0.33680235
0.64183717 0.68783255 0.26738354
0.58438414 0.69825075 0.50362521
0.34077720 0.69357123 0.60536616
position of ions in cartesian coordinates (Angst):
4.66683060 2.44049830 4.85054650
5.32875140 4.80477540 3.72927410
3.24647420 3.68205530 6.78678550
2.72307530 6.24723270 6.00629580
3.29086900 2.40957010 5.74578710
5.89998320 3.37830140 4.30476890
2.57109490 5.12863770 7.20212580
5.41928480 6.44911410 3.70091910
3.31357430 1.15591180 6.55025960
2.11196310 2.45516220 4.83415130
6.55953440 2.63598210 3.19494610
6.83924280 3.66032280 5.43014020
1.10635100 4.93539620 7.40523740
3.27861710 5.56606960 8.43757070
4.07522970 6.97960460 3.36802350
6.41837170 6.87832550 2.67383540
5.84384140 6.98250750 5.03625210
3.40777200 6.93571230 6.05366160
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3639926E+03 (-0.1432664E+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 = 878.16566806
-Hartree energ DENC = -2673.05679028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83918411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00282129
eigenvalues EBANDS = -273.67743233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.99262626 eV
energy without entropy = 363.99544756 energy(sigma->0) = 363.99356669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3618168E+03 (-0.3492194E+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 = 878.16566806
-Hartree energ DENC = -2673.05679028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83918411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00579192
eigenvalues EBANDS = -635.50285267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.17581913 eV
energy without entropy = 2.17002721 energy(sigma->0) = 2.17388849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9780644E+02 (-0.9748666E+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 = 878.16566806
-Hartree energ DENC = -2673.05679028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83918411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02004128
eigenvalues EBANDS = -733.32354509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63062393 eV
energy without entropy = -95.65066521 energy(sigma->0) = -95.63730435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4563151E+01 (-0.4552527E+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 = 878.16566806
-Hartree energ DENC = -2673.05679028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83918411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02631311
eigenvalues EBANDS = -737.89296809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19377510 eV
energy without entropy = -100.22008821 energy(sigma->0) = -100.20254614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8886564E-01 (-0.8883062E-01)
number of electron 49.9999907 magnetization
augmentation part 2.6713038 magnetization
Broyden mixing:
rms(total) = 0.22187E+01 rms(broyden)= 0.22177E+01
rms(prec ) = 0.27295E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2673.05679028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83918411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02592280
eigenvalues EBANDS = -737.98144343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28264074 eV
energy without entropy = -100.30856355 energy(sigma->0) = -100.29128168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8612139E+01 (-0.3101002E+01)
number of electron 49.9999920 magnetization
augmentation part 2.1091687 magnetization
Broyden mixing:
rms(total) = 0.11674E+01 rms(broyden)= 0.11670E+01
rms(prec ) = 0.13007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2776.05281191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59072094
PAW double counting = 3101.30702317 -3039.71860893
entropy T*S EENTRO = 0.02199064
eigenvalues EBANDS = -631.61963530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67050215 eV
energy without entropy = -91.69249279 energy(sigma->0) = -91.67783236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8118369E+00 (-0.1838170E+00)
number of electron 49.9999921 magnetization
augmentation part 2.0216154 magnetization
Broyden mixing:
rms(total) = 0.48342E+00 rms(broyden)= 0.48335E+00
rms(prec ) = 0.59014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
1.1438 1.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2802.24714359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67335265
PAW double counting = 4721.93045818 -4660.45321026
entropy T*S EENTRO = 0.02088425
eigenvalues EBANDS = -606.58382574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85866526 eV
energy without entropy = -90.87954952 energy(sigma->0) = -90.86562668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3813895E+00 (-0.5563376E-01)
number of electron 49.9999922 magnetization
augmentation part 2.0451783 magnetization
Broyden mixing:
rms(total) = 0.16885E+00 rms(broyden)= 0.16884E+00
rms(prec ) = 0.23032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2054 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2817.13318523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89981165
PAW double counting = 5427.02238349 -5365.54550830
entropy T*S EENTRO = 0.02010603
eigenvalues EBANDS = -592.54170265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47727576 eV
energy without entropy = -90.49738179 energy(sigma->0) = -90.48397777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8767138E-01 (-0.1382830E-01)
number of electron 49.9999922 magnetization
augmentation part 2.0485280 magnetization
Broyden mixing:
rms(total) = 0.43298E-01 rms(broyden)= 0.43274E-01
rms(prec ) = 0.86314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
2.3761 1.1068 1.1068 1.4959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2833.29438114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93822077
PAW double counting = 5738.35229673 -5676.93181760
entropy T*S EENTRO = 0.01981917
eigenvalues EBANDS = -577.27456156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38960438 eV
energy without entropy = -90.40942355 energy(sigma->0) = -90.39621077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5662768E-02 (-0.5028369E-02)
number of electron 49.9999922 magnetization
augmentation part 2.0374113 magnetization
Broyden mixing:
rms(total) = 0.33007E-01 rms(broyden)= 0.32993E-01
rms(prec ) = 0.55216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
2.2436 2.2436 0.8945 1.1070 1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2842.24192182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31239010
PAW double counting = 5773.38513261 -5711.97935237
entropy T*S EENTRO = 0.01945628
eigenvalues EBANDS = -568.68046566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38394161 eV
energy without entropy = -90.40339789 energy(sigma->0) = -90.39042704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3298344E-02 (-0.7125205E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0390804 magnetization
Broyden mixing:
rms(total) = 0.15675E-01 rms(broyden)= 0.15674E-01
rms(prec ) = 0.34525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
2.6766 1.9393 1.0806 1.0806 1.2286 1.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2843.06588820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26154212
PAW double counting = 5724.38034986 -5662.94407943
entropy T*S EENTRO = 0.01943184
eigenvalues EBANDS = -567.83941541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38723996 eV
energy without entropy = -90.40667180 energy(sigma->0) = -90.39371724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3458003E-02 (-0.8839392E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0444695 magnetization
Broyden mixing:
rms(total) = 0.14219E-01 rms(broyden)= 0.14207E-01
rms(prec ) = 0.24771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
2.6386 2.6386 0.9658 1.1369 1.1369 1.0663 1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2845.43688199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32459510
PAW double counting = 5718.54233560 -5657.08962768
entropy T*S EENTRO = 0.01930913
eigenvalues EBANDS = -565.55124736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39069796 eV
energy without entropy = -90.41000709 energy(sigma->0) = -90.39713434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2685572E-02 (-0.2044830E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0429601 magnetization
Broyden mixing:
rms(total) = 0.83585E-02 rms(broyden)= 0.83568E-02
rms(prec ) = 0.15532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6371
3.2771 2.5761 2.0298 0.9290 1.0841 1.0841 1.0585 1.0585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2846.37413859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31011223
PAW double counting = 5697.57942545 -5636.12413398
entropy T*S EENTRO = 0.01924966
eigenvalues EBANDS = -564.60471755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39338353 eV
energy without entropy = -90.41263320 energy(sigma->0) = -90.39980009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2963513E-02 (-0.1393421E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0414913 magnetization
Broyden mixing:
rms(total) = 0.64805E-02 rms(broyden)= 0.64777E-02
rms(prec ) = 0.10059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6955
4.3156 2.4001 2.4001 1.1322 1.1322 1.0492 0.8975 0.9666 0.9666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2847.85901307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34943890
PAW double counting = 5709.40903014 -5647.95459927
entropy T*S EENTRO = 0.01915338
eigenvalues EBANDS = -563.16117637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39634704 eV
energy without entropy = -90.41550042 energy(sigma->0) = -90.40273150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2187462E-02 (-0.4084268E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0404408 magnetization
Broyden mixing:
rms(total) = 0.49219E-02 rms(broyden)= 0.49207E-02
rms(prec ) = 0.72241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7637
5.1032 2.6432 2.3768 1.4466 1.0391 1.0391 1.0654 1.0654 0.9289 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2848.44525446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36576224
PAW double counting = 5715.04250464 -5653.59106882
entropy T*S EENTRO = 0.01913321
eigenvalues EBANDS = -562.59043056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39853451 eV
energy without entropy = -90.41766772 energy(sigma->0) = -90.40491224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1478688E-02 (-0.7688322E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0424350 magnetization
Broyden mixing:
rms(total) = 0.32139E-02 rms(broyden)= 0.32094E-02
rms(prec ) = 0.45935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8711
5.9396 2.9730 2.6419 1.7896 1.0054 1.0054 1.1371 1.1371 1.1384 0.9368
0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2848.36998090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34972688
PAW double counting = 5709.30574787 -5647.84970309
entropy T*S EENTRO = 0.01912736
eigenvalues EBANDS = -562.65575056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40001319 eV
energy without entropy = -90.41914055 energy(sigma->0) = -90.40638898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8735809E-03 (-0.1357785E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0425429 magnetization
Broyden mixing:
rms(total) = 0.26075E-02 rms(broyden)= 0.26072E-02
rms(prec ) = 0.32881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
6.4821 3.0660 2.4815 2.1418 1.0150 1.0150 1.1346 1.1346 0.8986 0.9916
1.0022 1.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2848.43335204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34883578
PAW double counting = 5711.13665627 -5649.68071901
entropy T*S EENTRO = 0.01912570
eigenvalues EBANDS = -562.59225272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40088677 eV
energy without entropy = -90.42001247 energy(sigma->0) = -90.40726201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2195529E-03 (-0.6862354E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0422870 magnetization
Broyden mixing:
rms(total) = 0.11047E-02 rms(broyden)= 0.11038E-02
rms(prec ) = 0.14757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
6.6881 3.2266 2.3621 2.3621 1.0408 1.0408 1.4347 1.2092 1.2092 1.0747
1.0747 0.8874 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2848.39281440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34610273
PAW double counting = 5711.33956183 -5649.88355166
entropy T*S EENTRO = 0.01911800
eigenvalues EBANDS = -562.63034207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40110633 eV
energy without entropy = -90.42022433 energy(sigma->0) = -90.40747899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1791347E-03 (-0.3942706E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0418211 magnetization
Broyden mixing:
rms(total) = 0.57830E-03 rms(broyden)= 0.57725E-03
rms(prec ) = 0.78864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9173
7.1836 3.9742 2.5775 2.3980 1.6894 1.0224 1.0224 1.1100 1.1100 1.0671
1.0671 0.9351 0.8429 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2848.41422649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34793585
PAW double counting = 5713.11816642 -5651.66278073
entropy T*S EENTRO = 0.01909691
eigenvalues EBANDS = -562.61029668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40128546 eV
energy without entropy = -90.42038238 energy(sigma->0) = -90.40765110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4118802E-04 (-0.3789843E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0418265 magnetization
Broyden mixing:
rms(total) = 0.57759E-03 rms(broyden)= 0.57752E-03
rms(prec ) = 0.71431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.4897 4.1052 2.6029 2.2197 2.0158 1.0918 1.0918 1.0566 1.0566 1.1470
1.1470 0.9327 0.9327 0.9412 0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2848.40947221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34760927
PAW double counting = 5713.15445018 -5651.69898233
entropy T*S EENTRO = 0.01910319
eigenvalues EBANDS = -562.61485400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40132665 eV
energy without entropy = -90.42042984 energy(sigma->0) = -90.40769438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2986626E-04 (-0.7668643E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0417937 magnetization
Broyden mixing:
rms(total) = 0.69742E-03 rms(broyden)= 0.69726E-03
rms(prec ) = 0.87236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
7.6597 4.2453 2.6474 2.1318 2.1318 1.6190 1.0135 1.0135 1.0542 1.0542
0.8749 0.8749 1.0568 1.0568 1.0334 1.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2848.41542824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34830005
PAW double counting = 5712.84704203 -5651.39182993
entropy T*S EENTRO = 0.01911342
eigenvalues EBANDS = -562.60937310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40135652 eV
energy without entropy = -90.42046994 energy(sigma->0) = -90.40772766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1992136E-04 (-0.4433349E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0418614 magnetization
Broyden mixing:
rms(total) = 0.34095E-03 rms(broyden)= 0.34087E-03
rms(prec ) = 0.43474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9299
7.7344 4.5614 2.8413 2.8413 2.2275 1.7053 0.9977 0.9977 1.0397 1.0397
1.0786 1.0786 1.0247 1.0247 0.9032 0.8565 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2848.39839586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34737264
PAW double counting = 5711.90054307 -5650.44511691
entropy T*S EENTRO = 0.01911109
eigenvalues EBANDS = -562.62570973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40137644 eV
energy without entropy = -90.42048753 energy(sigma->0) = -90.40774680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6648783E-05 (-0.6750645E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0418614 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.16566806
-Hartree energ DENC = -2848.38801404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34682776
PAW double counting = 5711.57319440 -5650.11760800
entropy T*S EENTRO = 0.01910730
eigenvalues EBANDS = -562.63570975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40138309 eV
energy without entropy = -90.42049038 energy(sigma->0) = -90.40775219
--------------------------------------------------------------------------------------------------------
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 -79.6719 2 -79.6651 3 -79.6045 4 -79.6898 5 -93.1075
6 -93.1024 7 -92.9778 8 -92.7974 9 -39.6470 10 -39.6478
11 -39.6306 12 -39.6051 13 -39.5415 14 -39.6145 15 -39.7542
16 -39.7078 17 -39.8173 18 -44.0097
E-fermi : -5.7703 XC(G=0): -2.6604 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2179 2.00000
2 -24.0145 2.00000
3 -23.6371 2.00000
4 -23.3115 2.00000
5 -14.0523 2.00000
6 -13.3902 2.00000
7 -12.6388 2.00000
8 -11.5849 2.00000
9 -10.5341 2.00000
10 -9.7714 2.00000
11 -9.4285 2.00000
12 -9.3098 2.00000
13 -8.9677 2.00000
14 -8.5849 2.00000
15 -8.4624 2.00000
16 -8.1965 2.00000
17 -7.8812 2.00000
18 -7.6211 2.00000
19 -7.1074 2.00000
20 -6.8670 2.00000
21 -6.7525 2.00000
22 -6.4993 2.00000
23 -6.4154 2.00005
24 -6.1327 2.02795
25 -5.9264 1.96991
26 -0.0269 0.00000
27 0.0665 0.00000
28 0.5475 0.00000
29 0.6235 0.00000
30 0.7111 0.00000
31 1.1398 0.00000
32 1.3938 0.00000
33 1.5171 0.00000
34 1.5740 0.00000
35 1.7282 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2185 2.00000
2 -24.0150 2.00000
3 -23.6375 2.00000
4 -23.3121 2.00000
5 -14.0525 2.00000
6 -13.3905 2.00000
7 -12.6393 2.00000
8 -11.5852 2.00000
9 -10.5335 2.00000
10 -9.7714 2.00000
11 -9.4310 2.00000
12 -9.3102 2.00000
13 -8.9676 2.00000
14 -8.5855 2.00000
15 -8.4622 2.00000
16 -8.1962 2.00000
17 -7.8821 2.00000
18 -7.6216 2.00000
19 -7.1101 2.00000
20 -6.8682 2.00000
21 -6.7536 2.00000
22 -6.4999 2.00000
23 -6.4178 2.00005
24 -6.1267 2.03026
25 -5.9322 1.98511
26 0.0738 0.00000
27 0.0888 0.00000
28 0.5378 0.00000
29 0.6632 0.00000
30 0.7596 0.00000
31 0.9062 0.00000
32 1.2852 0.00000
33 1.4369 0.00000
34 1.6577 0.00000
35 1.7374 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2185 2.00000
2 -24.0150 2.00000
3 -23.6376 2.00000
4 -23.3121 2.00000
5 -14.0520 2.00000
6 -13.3902 2.00000
7 -12.6409 2.00000
8 -11.5856 2.00000
9 -10.5311 2.00000
10 -9.7715 2.00000
11 -9.4289 2.00000
12 -9.3134 2.00000
13 -8.9675 2.00000
14 -8.5845 2.00000
15 -8.4651 2.00000
16 -8.1984 2.00000
17 -7.8836 2.00000
18 -7.6204 2.00000
19 -7.1078 2.00000
20 -6.8669 2.00000
21 -6.7512 2.00000
22 -6.5048 2.00000
23 -6.4135 2.00005
24 -6.1331 2.02777
25 -5.9218 1.95676
26 -0.0123 0.00000
27 0.0925 0.00000
28 0.5087 0.00000
29 0.6327 0.00000
30 0.9313 0.00000
31 1.0035 0.00000
32 1.0822 0.00000
33 1.5002 0.00000
34 1.5911 0.00000
35 1.6689 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0150 2.00000
3 -23.6374 2.00000
4 -23.3120 2.00000
5 -14.0526 2.00000
6 -13.3903 2.00000
7 -12.6393 2.00000
8 -11.5856 2.00000
9 -10.5339 2.00000
10 -9.7721 2.00000
11 -9.4296 2.00000
12 -9.3105 2.00000
13 -8.9675 2.00000
14 -8.5848 2.00000
15 -8.4629 2.00000
16 -8.1970 2.00000
17 -7.8821 2.00000
18 -7.6220 2.00000
19 -7.1098 2.00000
20 -6.8651 2.00000
21 -6.7533 2.00000
22 -6.5001 2.00000
23 -6.4170 2.00005
24 -6.1334 2.02767
25 -5.9276 1.97308
26 0.0622 0.00000
27 0.0985 0.00000
28 0.5068 0.00000
29 0.6483 0.00000
30 0.7319 0.00000
31 1.0274 0.00000
32 1.2103 0.00000
33 1.4838 0.00000
34 1.6336 0.00000
35 1.6405 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0150 2.00000
3 -23.6376 2.00000
4 -23.3119 2.00000
5 -14.0520 2.00000
6 -13.3902 2.00000
7 -12.6410 2.00000
8 -11.5854 2.00000
9 -10.5303 2.00000
10 -9.7711 2.00000
11 -9.4310 2.00000
12 -9.3131 2.00000
13 -8.9669 2.00000
14 -8.5845 2.00000
15 -8.4646 2.00000
16 -8.1977 2.00000
17 -7.8839 2.00000
18 -7.6200 2.00000
19 -7.1096 2.00000
20 -6.8675 2.00000
21 -6.7511 2.00000
22 -6.5048 2.00000
23 -6.4153 2.00005
24 -6.1263 2.03040
25 -5.9268 1.97090
26 0.0519 0.00000
27 0.1179 0.00000
28 0.5659 0.00000
29 0.6887 0.00000
30 0.8188 0.00000
31 1.0191 0.00000
32 1.1698 0.00000
33 1.3070 0.00000
34 1.5103 0.00000
35 1.6141 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0150 2.00000
3 -23.6374 2.00000
4 -23.3121 2.00000
5 -14.0521 2.00000
6 -13.3900 2.00000
7 -12.6411 2.00000
8 -11.5857 2.00000
9 -10.5306 2.00000
10 -9.7719 2.00000
11 -9.4295 2.00000
12 -9.3135 2.00000
13 -8.9668 2.00000
14 -8.5839 2.00000
15 -8.4651 2.00000
16 -8.1984 2.00000
17 -7.8839 2.00000
18 -7.6203 2.00000
19 -7.1092 2.00000
20 -6.8646 2.00000
21 -6.7507 2.00000
22 -6.5051 2.00000
23 -6.4147 2.00005
24 -6.1333 2.02770
25 -5.9219 1.95707
26 0.0418 0.00000
27 0.1291 0.00000
28 0.5168 0.00000
29 0.6798 0.00000
30 0.8180 0.00000
31 1.0349 0.00000
32 1.1604 0.00000
33 1.3210 0.00000
34 1.5199 0.00000
35 1.6704 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0149 2.00000
3 -23.6374 2.00000
4 -23.3122 2.00000
5 -14.0526 2.00000
6 -13.3903 2.00000
7 -12.6394 2.00000
8 -11.5854 2.00000
9 -10.5331 2.00000
10 -9.7717 2.00000
11 -9.4315 2.00000
12 -9.3103 2.00000
13 -8.9669 2.00000
14 -8.5846 2.00000
15 -8.4622 2.00000
16 -8.1964 2.00000
17 -7.8825 2.00000
18 -7.6220 2.00000
19 -7.1118 2.00000
20 -6.8658 2.00000
21 -6.7533 2.00000
22 -6.5004 2.00000
23 -6.4186 2.00005
24 -6.1267 2.03027
25 -5.9322 1.98492
26 0.0834 0.00000
27 0.1651 0.00000
28 0.5880 0.00000
29 0.6571 0.00000
30 0.7981 0.00000
31 0.9708 0.00000
32 1.2418 0.00000
33 1.3151 0.00000
34 1.4510 0.00000
35 1.6499 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2181 2.00000
2 -24.0146 2.00000
3 -23.6371 2.00000
4 -23.3117 2.00000
5 -14.0519 2.00000
6 -13.3899 2.00000
7 -12.6409 2.00000
8 -11.5852 2.00000
9 -10.5296 2.00000
10 -9.7712 2.00000
11 -9.4311 2.00000
12 -9.3130 2.00000
13 -8.9658 2.00000
14 -8.5834 2.00000
15 -8.4641 2.00000
16 -8.1974 2.00000
17 -7.8839 2.00000
18 -7.6196 2.00000
19 -7.1106 2.00000
20 -6.8647 2.00000
21 -6.7501 2.00000
22 -6.5051 2.00000
23 -6.4157 2.00005
24 -6.1258 2.03060
25 -5.9262 1.96923
26 0.1061 0.00000
27 0.1433 0.00000
28 0.5576 0.00000
29 0.6511 0.00000
30 0.9168 0.00000
31 1.1031 0.00000
32 1.1558 0.00000
33 1.3053 0.00000
34 1.4517 0.00000
35 1.5981 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
13.677 -16.758 -0.043 -0.017 0.007 0.054 0.021 -0.009
-16.758 20.563 0.055 0.021 -0.009 -0.069 -0.027 0.011
-0.043 0.055 -10.248 0.018 -0.041 12.659 -0.025 0.054
-0.017 0.021 0.018 -10.253 0.065 -0.025 12.665 -0.087
0.007 -0.009 -0.041 0.065 -10.334 0.054 -0.087 12.774
0.054 -0.069 12.659 -0.025 0.054 -15.557 0.033 -0.073
0.021 -0.027 -0.025 12.665 -0.087 0.033 -15.565 0.117
-0.009 0.011 0.054 -0.087 12.774 -0.073 0.117 -15.710
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.150 0.057 -0.024 0.061 0.023 -0.010
0.574 0.140 0.140 0.054 -0.023 0.027 0.011 -0.004
0.150 0.140 2.277 -0.036 0.081 0.285 -0.025 0.056
0.057 0.054 -0.036 2.298 -0.130 -0.025 0.293 -0.089
-0.024 -0.023 0.081 -0.130 2.445 0.056 -0.089 0.401
0.061 0.027 0.285 -0.025 0.056 0.040 -0.007 0.016
0.023 0.011 -0.025 0.293 -0.089 -0.007 0.043 -0.025
-0.010 -0.004 0.056 -0.089 0.401 0.016 -0.025 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.07416 996.81333 -87.57560 -29.59222 -103.97377 -592.51173
Hartree 724.80286 1406.26194 717.34772 -50.51418 -62.57214 -431.65733
E(xc) -204.20530 -203.36692 -204.36940 0.15041 -0.07131 -0.27690
Local -1276.12148 -2951.54417 -1224.68688 91.37515 162.95664 1013.80774
n-local 17.01925 16.55283 15.83499 0.38883 -0.50184 -0.29200
augment 7.37328 6.19829 8.21463 -0.75756 0.19006 0.34890
Kinetic 751.32732 718.26778 764.72041 -11.13437 3.64370 10.56058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3451726 -3.2838637 -2.9810871 -0.0839484 -0.3286451 -0.0207345
in kB -5.3595597 -5.2613320 -4.7762302 -0.1345001 -0.5265478 -0.0332204
external PRESSURE = -5.1323740 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
-----------------------------------------------------------------------------------------------
-.421E+02 0.179E+03 0.539E+02 0.450E+02 -.197E+03 -.608E+02 -.286E+01 0.177E+02 0.678E+01 -.153E-03 -.131E-03 0.408E-03
-.285E+02 -.402E+02 0.130E+03 0.154E+02 0.357E+02 -.141E+03 0.132E+02 0.453E+01 0.110E+02 0.934E-03 0.313E-03 0.277E-03
0.170E+02 0.586E+02 -.150E+03 -.481E+01 -.615E+02 0.163E+03 -.122E+02 0.297E+01 -.128E+02 -.362E-03 -.328E-03 0.305E-04
0.104E+03 -.142E+03 0.481E+02 -.130E+03 0.137E+03 -.738E+02 0.261E+02 0.602E+01 0.256E+02 -.536E-03 0.428E-03 0.216E-03
0.107E+03 0.138E+03 -.458E+01 -.110E+03 -.141E+03 0.441E+01 0.268E+01 0.227E+01 0.289E+00 -.751E-03 -.564E-03 0.311E-03
-.162E+03 0.606E+02 0.305E+02 0.165E+03 -.611E+02 -.302E+02 -.374E+01 0.537E+00 -.282E+00 0.116E-02 -.855E-03 0.348E-03
0.867E+02 -.416E+02 -.144E+03 -.882E+02 0.434E+02 0.147E+03 0.141E+01 -.206E+01 -.257E+01 -.312E-03 0.818E-03 -.160E-03
-.403E+02 -.144E+03 0.472E+02 0.402E+02 0.147E+03 -.475E+02 0.187E+00 -.334E+01 0.253E+00 0.858E-04 0.158E-02 -.936E-06
0.805E+01 0.435E+02 -.252E+02 -.800E+01 -.461E+02 0.269E+02 -.519E-01 0.265E+01 -.172E+01 -.751E-04 -.586E-04 0.201E-04
0.444E+02 0.151E+02 0.270E+02 -.468E+02 -.150E+02 -.290E+02 0.249E+01 -.940E-01 0.193E+01 -.331E-04 -.531E-04 0.886E-04
-.316E+02 0.264E+02 0.352E+02 0.330E+02 -.279E+02 -.375E+02 -.141E+01 0.159E+01 0.237E+01 0.769E-04 -.721E-04 -.109E-04
-.438E+02 0.980E-01 -.286E+02 0.458E+02 0.458E+00 0.310E+02 -.197E+01 -.585E+00 -.237E+01 0.815E-04 -.262E-04 0.365E-04
0.484E+02 0.398E+00 -.194E+02 -.514E+02 -.795E+00 0.198E+02 0.311E+01 0.391E+00 -.433E+00 -.583E-05 0.279E-04 0.115E-04
-.107E+02 -.171E+02 -.461E+02 0.122E+02 0.181E+02 0.488E+02 -.150E+01 -.895E+00 -.262E+01 -.332E-04 0.568E-04 0.187E-04
0.263E+02 -.277E+02 0.228E+02 -.293E+02 0.289E+02 -.235E+02 0.290E+01 -.111E+01 0.714E+00 0.451E-04 0.845E-04 0.186E-04
-.280E+02 -.220E+02 0.295E+02 0.300E+02 0.229E+02 -.316E+02 -.206E+01 -.883E+00 0.213E+01 -.217E-04 0.785E-04 0.752E-05
-.229E+02 -.286E+02 -.245E+02 0.238E+02 0.296E+02 0.271E+02 -.905E+00 -.108E+01 -.267E+01 -.199E-04 0.798E-04 -.114E-04
-.526E+02 -.816E+02 -.761E+01 0.583E+02 0.874E+02 0.784E+01 -.571E+01 -.596E+01 -.194E+00 -.377E-03 -.266E-03 0.131E-04
-----------------------------------------------------------------------------------------------
-.197E+02 -.227E+02 -.255E+02 0.711E-13 -.284E-13 0.799E-14 0.197E+02 0.227E+02 0.255E+02 -.297E-03 0.111E-02 0.162E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66683 2.44050 4.85055 0.016267 0.037737 -0.052240
5.32875 4.80478 3.72927 0.036712 -0.036383 -0.011946
3.24647 3.68206 6.78679 -0.048114 0.017782 -0.066355
2.72308 6.24723 6.00630 0.052937 0.308743 -0.170728
3.29087 2.40957 5.74579 0.005100 0.064695 0.123191
5.89998 3.37830 4.30477 0.017909 0.000238 0.015071
2.57109 5.12864 7.20213 -0.039240 -0.275009 0.206578
5.41928 6.44911 3.70092 0.108089 -0.068886 -0.068412
3.31357 1.15591 6.55026 -0.004807 0.029811 -0.034142
2.11196 2.45516 4.83415 0.022785 -0.003500 -0.003656
6.55953 2.63598 3.19495 -0.038183 0.026505 0.054388
6.83924 3.66032 5.43014 0.001383 -0.030071 -0.018685
1.10635 4.93540 7.40524 0.092943 -0.006355 -0.019903
3.27862 5.56607 8.43757 -0.029704 0.041309 0.004311
4.07523 6.97960 3.36802 -0.069255 0.075922 -0.047903
6.41837 6.87833 2.67384 -0.048217 0.004654 0.054594
5.84384 6.98251 5.03625 -0.021340 -0.024867 0.000341
3.40777 6.93571 6.05366 -0.055265 -0.162326 0.035498
-----------------------------------------------------------------------------------
total drift: 0.008578 0.012893 0.002190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4013830870 eV
energy without entropy= -90.4204903825 energy(sigma->0) = -90.40775219
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.233 2.976 0.005 4.214
3 1.236 2.972 0.005 4.212
4 1.243 2.952 0.010 4.205
5 0.671 0.955 0.306 1.931
6 0.670 0.956 0.307 1.933
7 0.673 0.961 0.302 1.937
8 0.687 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.370
User time (sec): 160.426
System time (sec): 0.944
Elapsed time (sec): 161.601
Maximum memory used (kb): 888892.
Average memory used (kb): N/A
Minor page faults: 141255
Major page faults: 0
Voluntary context switches: 3275