iterations/neb0_image06_iter58_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 23:10:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.220 0.483- 6 1.65 5 1.65
2 0.539 0.468 0.405- 6 1.63 8 1.64
3 0.332 0.358 0.672- 5 1.64 7 1.65
4 0.366 0.593 0.555- 7 1.66 8 1.69
5 0.331 0.228 0.573- 9 1.48 10 1.50 3 1.64 1 1.65
6 0.595 0.319 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.294 0.518 0.684- 14 1.49 13 1.50 3 1.65 4 1.66
8 0.498 0.620 0.451- 17 1.50 16 1.50 2 1.64 4 1.69
9 0.329 0.110 0.663- 5 1.48
10 0.213 0.233 0.480- 5 1.50
11 0.658 0.262 0.323- 6 1.48
12 0.691 0.335 0.555- 6 1.49
13 0.146 0.538 0.680- 7 1.50
14 0.349 0.571 0.812- 7 1.49
15 0.368 0.785 0.425-
16 0.504 0.683 0.315- 8 1.50
17 0.599 0.690 0.537- 8 1.50
18 0.328 0.742 0.476-
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)
0.469574200 0.219841850 0.482770990
0.538657090 0.468066300 0.405265260
0.332079270 0.358226260 0.672148900
0.365968070 0.592870560 0.554724480
0.331357170 0.227536100 0.572624570
0.594604650 0.319211170 0.442872140
0.294313430 0.517999410 0.683897440
0.497504660 0.620061530 0.451355850
0.329465190 0.109858980 0.663052840
0.213432780 0.233000210 0.479699210
0.658067230 0.261812720 0.322512290
0.691285540 0.334942480 0.555425250
0.145976750 0.537882590 0.679852130
0.348611060 0.571357160 0.812284530
0.367765380 0.785196280 0.424587010
0.504279410 0.682905510 0.314946450
0.599340850 0.689555750 0.536652540
0.327803390 0.742193100 0.476386110
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)
0.46957420 0.21984185 0.48277099
0.53865709 0.46806630 0.40526526
0.33207927 0.35822626 0.67214890
0.36596807 0.59287056 0.55472448
0.33135717 0.22753610 0.57262457
0.59460465 0.31921117 0.44287214
0.29431343 0.51799941 0.68389744
0.49750466 0.62006153 0.45135585
0.32946519 0.10985898 0.66305284
0.21343278 0.23300021 0.47969921
0.65806723 0.26181272 0.32251229
0.69128554 0.33494248 0.55542525
0.14597675 0.53788259 0.67985213
0.34861106 0.57135716 0.81228453
0.36776538 0.78519628 0.42458701
0.50427941 0.68290551 0.31494645
0.59934085 0.68955575 0.53665254
0.32780339 0.74219310 0.47638611
position of ions in cartesian coordinates (Angst):
4.69574200 2.19841850 4.82770990
5.38657090 4.68066300 4.05265260
3.32079270 3.58226260 6.72148900
3.65968070 5.92870560 5.54724480
3.31357170 2.27536100 5.72624570
5.94604650 3.19211170 4.42872140
2.94313430 5.17999410 6.83897440
4.97504660 6.20061530 4.51355850
3.29465190 1.09858980 6.63052840
2.13432780 2.33000210 4.79699210
6.58067230 2.61812720 3.22512290
6.91285540 3.34942480 5.55425250
1.45976750 5.37882590 6.79852130
3.48611060 5.71357160 8.12284530
3.67765380 7.85196280 4.24587010
5.04279410 6.82905510 3.14946450
5.99340850 6.89555750 5.36652540
3.27803390 7.42193100 4.76386110
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4062 (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) : 0.3748801E+03 (-0.1430586E+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 = 1146.09657200
-Hartree energ DENC = -2937.26337849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57815988
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00077598
eigenvalues EBANDS = -267.25685290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.88009447 eV
energy without entropy = 374.87931849 energy(sigma->0) = 374.87983581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3701852E+03 (-0.3569571E+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 = 1146.09657200
-Hartree energ DENC = -2937.26337849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57815988
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00205790
eigenvalues EBANDS = -637.44332831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.69490098 eV
energy without entropy = 4.69284308 energy(sigma->0) = 4.69421501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001551E+03 (-0.9982498E+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 = 1146.09657200
-Hartree energ DENC = -2937.26337849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57815988
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01810615
eigenvalues EBANDS = -737.61449344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46021590 eV
energy without entropy = -95.47832205 energy(sigma->0) = -95.46625128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4542322E+01 (-0.4531425E+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 = 1146.09657200
-Hartree energ DENC = -2937.26337849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57815988
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02066994
eigenvalues EBANDS = -742.15937958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00253824 eV
energy without entropy = -100.02320819 energy(sigma->0) = -100.00942822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9429798E-01 (-0.9425918E-01)
number of electron 50.0000038 magnetization
augmentation part 2.6985328 magnetization
Broyden mixing:
rms(total) = 0.22496E+01 rms(broyden)= 0.22487E+01
rms(prec ) = 0.27532E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -2937.26337849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57815988
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02022808
eigenvalues EBANDS = -742.25323570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09683623 eV
energy without entropy = -100.11706431 energy(sigma->0) = -100.10357892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8575370E+01 (-0.3073234E+01)
number of electron 50.0000032 magnetization
augmentation part 2.1299758 magnetization
Broyden mixing:
rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
1.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3039.62245232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.27179652
PAW double counting = 3128.72089419 -3067.08996063
entropy T*S EENTRO = 0.02249091
eigenvalues EBANDS = -636.55595764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52146577 eV
energy without entropy = -91.54395669 energy(sigma->0) = -91.52896274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8325409E+00 (-0.1684913E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0422941 magnetization
Broyden mixing:
rms(total) = 0.47999E+00 rms(broyden)= 0.47992E+00
rms(prec ) = 0.58553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.1179 1.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3066.30906936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36803616
PAW double counting = 4782.65061939 -4721.13273763
entropy T*S EENTRO = 0.02424159
eigenvalues EBANDS = -611.02173820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68892486 eV
energy without entropy = -90.71316645 energy(sigma->0) = -90.69700539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3837460E+00 (-0.5343952E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0618213 magnetization
Broyden mixing:
rms(total) = 0.16342E+00 rms(broyden)= 0.16340E+00
rms(prec ) = 0.22567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.1799 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3082.45500364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63373962
PAW double counting = 5526.59348449 -5465.07687058
entropy T*S EENTRO = 0.02301020
eigenvalues EBANDS = -595.75526219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30517890 eV
energy without entropy = -90.32818910 energy(sigma->0) = -90.31284896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9021669E-01 (-0.1288162E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0637397 magnetization
Broyden mixing:
rms(total) = 0.42800E-01 rms(broyden)= 0.42780E-01
rms(prec ) = 0.88086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
2.3960 1.0911 1.0911 1.5926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3098.85101611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62577449
PAW double counting = 5815.27005615 -5753.80451462
entropy T*S EENTRO = 0.02105348
eigenvalues EBANDS = -580.20803879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21496221 eV
energy without entropy = -90.23601568 energy(sigma->0) = -90.22198003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.1000032E-01 (-0.4403647E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0541066 magnetization
Broyden mixing:
rms(total) = 0.31237E-01 rms(broyden)= 0.31224E-01
rms(prec ) = 0.56474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6107
2.3902 2.3902 0.9567 1.1583 1.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3108.20264563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99251237
PAW double counting = 5829.21483081 -5767.76171955
entropy T*S EENTRO = 0.02002990
eigenvalues EBANDS = -571.19969299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20496189 eV
energy without entropy = -90.22499179 energy(sigma->0) = -90.21163852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4640511E-02 (-0.1480666E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0622500 magnetization
Broyden mixing:
rms(total) = 0.18172E-01 rms(broyden)= 0.18161E-01
rms(prec ) = 0.34415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
2.5630 2.3126 0.9971 1.0690 1.1454 1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3109.94247265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91718445
PAW double counting = 5742.08558766 -5680.58651538
entropy T*S EENTRO = 0.02049841
eigenvalues EBANDS = -569.43560810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20960240 eV
energy without entropy = -90.23010081 energy(sigma->0) = -90.21643521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.1039765E-02 (-0.3404984E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0606004 magnetization
Broyden mixing:
rms(total) = 0.13486E-01 rms(broyden)= 0.13485E-01
rms(prec ) = 0.25093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6034
2.7693 2.7693 0.9596 1.2319 1.2319 1.1310 1.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3112.42557781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01186462
PAW double counting = 5762.53152367 -5701.03654900
entropy T*S EENTRO = 0.01998775
eigenvalues EBANDS = -567.04361460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21064217 eV
energy without entropy = -90.23062992 energy(sigma->0) = -90.21730475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.4530671E-02 (-0.4546024E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0575864 magnetization
Broyden mixing:
rms(total) = 0.90396E-02 rms(broyden)= 0.90293E-02
rms(prec ) = 0.15011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6366
3.3703 2.4572 2.0679 0.9334 1.1197 1.1197 1.0123 1.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3114.40470945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03194780
PAW double counting = 5757.60668148 -5696.10382658
entropy T*S EENTRO = 0.01878255
eigenvalues EBANDS = -565.09577184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21517284 eV
energy without entropy = -90.23395539 energy(sigma->0) = -90.22143369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1909745E-02 (-0.8297068E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0578986 magnetization
Broyden mixing:
rms(total) = 0.74461E-02 rms(broyden)= 0.74456E-02
rms(prec ) = 0.11307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
4.1113 2.4857 2.3028 1.1522 1.1522 0.9489 0.9489 1.0015 1.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3115.27923245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05623744
PAW double counting = 5766.64469269 -5705.14002976
entropy T*S EENTRO = 0.01868455
eigenvalues EBANDS = -564.24915825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21708258 eV
energy without entropy = -90.23576713 energy(sigma->0) = -90.22331077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2389376E-02 (-0.8689733E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0574568 magnetization
Broyden mixing:
rms(total) = 0.31408E-02 rms(broyden)= 0.31357E-02
rms(prec ) = 0.57578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8104
5.3813 2.7000 2.0458 1.7036 1.1223 1.1223 0.9509 0.9509 1.0633 1.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3115.80561492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06510406
PAW double counting = 5767.73971629 -5706.23818337
entropy T*S EENTRO = 0.01887643
eigenvalues EBANDS = -563.73109365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21947196 eV
energy without entropy = -90.23834839 energy(sigma->0) = -90.22576410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2225246E-02 (-0.3661537E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0583722 magnetization
Broyden mixing:
rms(total) = 0.28098E-02 rms(broyden)= 0.28085E-02
rms(prec ) = 0.41309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8369
6.0109 2.7132 2.6066 1.6643 1.0237 1.0237 1.0868 1.0868 1.0468 1.0468
0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3115.78367363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04995411
PAW double counting = 5762.65391218 -5701.15121839
entropy T*S EENTRO = 0.01883164
eigenvalues EBANDS = -563.74122630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22169721 eV
energy without entropy = -90.24052884 energy(sigma->0) = -90.22797442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8518465E-03 (-0.7361864E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0581511 magnetization
Broyden mixing:
rms(total) = 0.20558E-02 rms(broyden)= 0.20555E-02
rms(prec ) = 0.28894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
6.4923 2.8979 2.4939 1.7094 1.0889 1.0889 1.4739 1.1416 1.1416 1.0627
0.9427 0.9427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3115.94042293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05584008
PAW double counting = 5765.99241685 -5704.49110552
entropy T*S EENTRO = 0.01862686
eigenvalues EBANDS = -563.58962759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22254905 eV
energy without entropy = -90.24117592 energy(sigma->0) = -90.22875801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.6477356E-03 (-0.1798706E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0582141 magnetization
Broyden mixing:
rms(total) = 0.13629E-02 rms(broyden)= 0.13607E-02
rms(prec ) = 0.18529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9217
7.2025 3.5920 2.6276 2.0607 1.1030 1.1030 1.2026 1.1349 1.1349 0.9191
0.9191 0.9912 0.9912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3115.83138584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04911500
PAW double counting = 5765.34299606 -5703.84098508
entropy T*S EENTRO = 0.01835399
eigenvalues EBANDS = -563.69301411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22319679 eV
energy without entropy = -90.24155078 energy(sigma->0) = -90.22931479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1161492E-03 (-0.2354673E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0583228 magnetization
Broyden mixing:
rms(total) = 0.99788E-03 rms(broyden)= 0.99776E-03
rms(prec ) = 0.12719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
7.4414 3.7107 2.5934 2.1629 1.0986 1.0986 1.4537 1.0296 1.0296 1.0957
1.0957 0.9457 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3115.81688914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04778526
PAW double counting = 5764.90680406 -5703.40498011
entropy T*S EENTRO = 0.01840957
eigenvalues EBANDS = -563.70616577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22331294 eV
energy without entropy = -90.24172251 energy(sigma->0) = -90.22944946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.8894039E-04 (-0.1484212E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0582974 magnetization
Broyden mixing:
rms(total) = 0.47463E-03 rms(broyden)= 0.47429E-03
rms(prec ) = 0.67750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9520
7.6712 4.2854 2.6206 2.4985 1.8040 1.1060 1.1060 1.1269 1.1269 1.1411
0.9814 0.9494 0.9494 0.9564 0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3115.80249970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04719409
PAW double counting = 5765.19217582 -5703.69031175
entropy T*S EENTRO = 0.01841296
eigenvalues EBANDS = -563.72009651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22340188 eV
energy without entropy = -90.24181484 energy(sigma->0) = -90.22953953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.7536312E-04 (-0.1225724E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0581773 magnetization
Broyden mixing:
rms(total) = 0.31291E-03 rms(broyden)= 0.31265E-03
rms(prec ) = 0.44224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
7.7951 4.3660 2.6347 2.5362 1.7438 1.1227 1.1227 1.4890 1.0380 1.0380
1.1157 1.1157 0.9500 0.9419 0.9419 0.8041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3115.80349402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04778190
PAW double counting = 5765.67608533 -5704.17452723
entropy T*S EENTRO = 0.01838202
eigenvalues EBANDS = -563.71942843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22347724 eV
energy without entropy = -90.24185926 energy(sigma->0) = -90.22960458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1160400E-04 (-0.3060231E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0581672 magnetization
Broyden mixing:
rms(total) = 0.26457E-03 rms(broyden)= 0.26443E-03
rms(prec ) = 0.37601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
7.9882 4.7148 2.6371 2.6371 1.9851 1.8589 1.1205 1.1205 1.0018 1.0018
1.0925 1.0925 1.0077 1.0077 0.9170 0.9170 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3115.80647307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04801852
PAW double counting = 5765.59105856 -5704.08950102
entropy T*S EENTRO = 0.01834055
eigenvalues EBANDS = -563.71665558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22348884 eV
energy without entropy = -90.24182940 energy(sigma->0) = -90.22960236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.7173954E-05 (-0.2021925E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0581672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09657200
-Hartree energ DENC = -3115.80336210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04787918
PAW double counting = 5765.37663272 -5703.87496868
entropy T*S EENTRO = 0.01829623
eigenvalues EBANDS = -563.71969657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22349602 eV
energy without entropy = -90.24179225 energy(sigma->0) = -90.22959476
--------------------------------------------------------------------------------------------------------
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 -79.5850 2 -79.5263 3 -79.6503 4 -79.6201 5 -93.0731
6 -92.9935 7 -93.2340 8 -93.3658 9 -39.5421 10 -39.5992
11 -39.6248 12 -39.5983 13 -39.7761 14 -39.7340 15 -40.6006
16 -39.6353 17 -39.6379 18 -41.0613
E-fermi : -5.6194 XC(G=0): -2.5659 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2511 2.00000
2 -23.6923 2.00000
3 -23.6825 2.00000
4 -23.0980 2.00000
5 -14.3277 2.00000
6 -13.0803 2.00000
7 -12.9956 2.00000
8 -11.2350 2.00000
9 -10.7194 2.00000
10 -10.0518 2.00000
11 -9.5325 2.00000
12 -9.2190 2.00000
13 -9.1750 2.00000
14 -8.9302 2.00000
15 -8.4224 2.00000
16 -8.3263 2.00000
17 -7.9663 2.00000
18 -7.4521 2.00000
19 -7.4064 2.00000
20 -6.9993 2.00000
21 -6.9002 2.00000
22 -6.4476 2.00000
23 -6.1710 2.00068
24 -5.9839 2.02715
25 -5.7770 1.97375
26 0.0345 0.00000
27 0.2502 0.00000
28 0.4150 0.00000
29 0.6597 0.00000
30 0.7925 0.00000
31 1.2901 0.00000
32 1.3781 0.00000
33 1.5241 0.00000
34 1.6145 0.00000
35 1.6730 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2515 2.00000
2 -23.6929 2.00000
3 -23.6829 2.00000
4 -23.0986 2.00000
5 -14.3279 2.00000
6 -13.0807 2.00000
7 -12.9959 2.00000
8 -11.2355 2.00000
9 -10.7196 2.00000
10 -10.0511 2.00000
11 -9.5338 2.00000
12 -9.2194 2.00000
13 -9.1759 2.00000
14 -8.9303 2.00000
15 -8.4222 2.00000
16 -8.3276 2.00000
17 -7.9666 2.00000
18 -7.4529 2.00000
19 -7.4072 2.00000
20 -7.0011 2.00000
21 -6.9013 2.00000
22 -6.4476 2.00000
23 -6.1700 2.00069
24 -5.9864 2.02624
25 -5.7796 1.98065
26 0.2231 0.00000
27 0.2611 0.00000
28 0.4125 0.00000
29 0.6467 0.00000
30 0.7290 0.00000
31 1.0054 0.00000
32 1.3612 0.00000
33 1.4348 0.00000
34 1.5866 0.00000
35 1.7257 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2514 2.00000
2 -23.6929 2.00000
3 -23.6830 2.00000
4 -23.0984 2.00000
5 -14.3267 2.00000
6 -13.0844 2.00000
7 -12.9959 2.00000
8 -11.2273 2.00000
9 -10.7180 2.00000
10 -10.0593 2.00000
11 -9.5385 2.00000
12 -9.2233 2.00000
13 -9.1783 2.00000
14 -8.9313 2.00000
15 -8.4189 2.00000
16 -8.3116 2.00000
17 -7.9764 2.00000
18 -7.4381 2.00000
19 -7.4065 2.00000
20 -7.0038 2.00000
21 -6.8965 2.00000
22 -6.4551 2.00000
23 -6.1699 2.00070
24 -6.0004 2.02146
25 -5.7749 1.96811
26 0.1220 0.00000
27 0.3689 0.00000
28 0.4113 0.00000
29 0.5922 0.00000
30 0.9322 0.00000
31 1.1952 0.00000
32 1.2860 0.00000
33 1.3711 0.00000
34 1.5560 0.00000
35 1.6749 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2515 2.00000
2 -23.6929 2.00000
3 -23.6830 2.00000
4 -23.0984 2.00000
5 -14.3279 2.00000
6 -13.0806 2.00000
7 -12.9959 2.00000
8 -11.2355 2.00000
9 -10.7198 2.00000
10 -10.0521 2.00000
11 -9.5329 2.00000
12 -9.2199 2.00000
13 -9.1757 2.00000
14 -8.9306 2.00000
15 -8.4222 2.00000
16 -8.3264 2.00000
17 -7.9676 2.00000
18 -7.4531 2.00000
19 -7.4073 2.00000
20 -7.0006 2.00000
21 -6.8988 2.00000
22 -6.4486 2.00000
23 -6.1735 2.00064
24 -5.9845 2.02694
25 -5.7787 1.97824
26 0.2133 0.00000
27 0.2429 0.00000
28 0.4307 0.00000
29 0.5924 0.00000
30 0.8068 0.00000
31 0.8890 0.00000
32 1.4064 0.00000
33 1.5280 0.00000
34 1.6768 0.00000
35 1.7065 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2515 2.00000
2 -23.6929 2.00000
3 -23.6829 2.00000
4 -23.0985 2.00000
5 -14.3266 2.00000
6 -13.0846 2.00000
7 -12.9959 2.00000
8 -11.2273 2.00000
9 -10.7175 2.00000
10 -10.0584 2.00000
11 -9.5393 2.00000
12 -9.2233 2.00000
13 -9.1787 2.00000
14 -8.9310 2.00000
15 -8.4183 2.00000
16 -8.3123 2.00000
17 -7.9763 2.00000
18 -7.4378 2.00000
19 -7.4066 2.00000
20 -7.0047 2.00000
21 -6.8971 2.00000
22 -6.4542 2.00000
23 -6.1681 2.00073
24 -6.0020 2.02098
25 -5.7769 1.97344
26 0.3004 0.00000
27 0.3812 0.00000
28 0.4702 0.00000
29 0.6366 0.00000
30 0.8347 0.00000
31 0.9126 0.00000
32 1.2828 0.00000
33 1.4395 0.00000
34 1.4442 0.00000
35 1.5595 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2513 2.00000
2 -23.6929 2.00000
3 -23.6831 2.00000
4 -23.0984 2.00000
5 -14.3267 2.00000
6 -13.0845 2.00000
7 -12.9958 2.00000
8 -11.2273 2.00000
9 -10.7177 2.00000
10 -10.0594 2.00000
11 -9.5383 2.00000
12 -9.2239 2.00000
13 -9.1787 2.00000
14 -8.9314 2.00000
15 -8.4181 2.00000
16 -8.3111 2.00000
17 -7.9772 2.00000
18 -7.4382 2.00000
19 -7.4064 2.00000
20 -7.0040 2.00000
21 -6.8945 2.00000
22 -6.4550 2.00000
23 -6.1716 2.00067
24 -6.0000 2.02160
25 -5.7758 1.97069
26 0.2455 0.00000
27 0.3299 0.00000
28 0.5008 0.00000
29 0.6049 0.00000
30 0.9348 0.00000
31 0.9750 0.00000
32 1.1983 0.00000
33 1.3772 0.00000
34 1.5441 0.00000
35 1.6561 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2515 2.00000
2 -23.6928 2.00000
3 -23.6830 2.00000
4 -23.0984 2.00000
5 -14.3279 2.00000
6 -13.0807 2.00000
7 -12.9959 2.00000
8 -11.2355 2.00000
9 -10.7194 2.00000
10 -10.0511 2.00000
11 -9.5337 2.00000
12 -9.2200 2.00000
13 -9.1762 2.00000
14 -8.9302 2.00000
15 -8.4215 2.00000
16 -8.3271 2.00000
17 -7.9676 2.00000
18 -7.4529 2.00000
19 -7.4074 2.00000
20 -7.0012 2.00000
21 -6.8992 2.00000
22 -6.4477 2.00000
23 -6.1717 2.00067
24 -5.9860 2.02641
25 -5.7806 1.98301
26 0.1980 0.00000
27 0.3593 0.00000
28 0.5097 0.00000
29 0.6375 0.00000
30 0.7849 0.00000
31 0.9709 0.00000
32 1.2704 0.00000
33 1.3918 0.00000
34 1.5077 0.00000
35 1.5752 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2510 2.00000
2 -23.6925 2.00000
3 -23.6827 2.00000
4 -23.0980 2.00000
5 -14.3266 2.00000
6 -13.0844 2.00000
7 -12.9957 2.00000
8 -11.2268 2.00000
9 -10.7171 2.00000
10 -10.0581 2.00000
11 -9.5389 2.00000
12 -9.2234 2.00000
13 -9.1789 2.00000
14 -8.9306 2.00000
15 -8.4172 2.00000
16 -8.3116 2.00000
17 -7.9766 2.00000
18 -7.4373 2.00000
19 -7.4060 2.00000
20 -7.0041 2.00000
21 -6.8947 2.00000
22 -6.4538 2.00000
23 -6.1695 2.00070
24 -6.0007 2.02139
25 -5.7772 1.97445
26 0.2845 0.00000
27 0.4511 0.00000
28 0.5237 0.00000
29 0.6300 0.00000
30 0.9249 0.00000
31 1.0111 0.00000
32 1.2358 0.00000
33 1.2518 0.00000
34 1.4777 0.00000
35 1.5702 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
13.661 -16.737 -0.050 -0.024 0.005 0.063 0.030 -0.007
-16.737 20.536 0.063 0.030 -0.007 -0.080 -0.038 0.009
-0.050 0.063 -10.237 0.010 -0.038 12.643 -0.013 0.051
-0.024 0.030 0.010 -10.231 0.058 -0.013 12.635 -0.078
0.005 -0.007 -0.038 0.058 -10.320 0.051 -0.078 12.755
0.063 -0.080 12.643 -0.013 0.051 -15.534 0.017 -0.069
0.030 -0.038 -0.013 12.635 -0.078 0.017 -15.523 0.105
-0.007 0.009 0.051 -0.078 12.755 -0.069 0.105 -15.684
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.174 0.079 -0.019 0.071 0.032 -0.008
0.566 0.140 0.163 0.077 -0.018 0.033 0.015 -0.004
0.174 0.163 2.277 -0.026 0.076 0.288 -0.014 0.053
0.079 0.077 -0.026 2.285 -0.113 -0.014 0.284 -0.080
-0.019 -0.018 0.076 -0.113 2.435 0.053 -0.080 0.402
0.071 0.033 0.288 -0.014 0.053 0.041 -0.004 0.015
0.032 0.015 -0.014 0.284 -0.080 -0.004 0.041 -0.022
-0.008 -0.004 0.053 -0.080 0.402 0.015 -0.022 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 14.45903 1298.08354 -166.44814 -68.20046 -51.83887 -734.25042
Hartree 747.44842 1728.70065 639.64559 -52.14953 -40.02369 -482.46298
E(xc) -204.59481 -203.85201 -204.85796 -0.15468 -0.19093 -0.62988
Local -1340.94210 -3584.22857 -1062.24002 119.53483 89.88838 1195.05504
n-local 13.26993 13.37644 16.21729 1.16001 1.36079 -0.39591
augment 7.75115 7.04246 7.73793 -0.11230 -0.15483 0.76499
Kinetic 751.13654 734.50893 757.59917 -2.23010 0.12068 23.31178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9387852 1.1645151 -4.8130869 -2.1522232 -0.8384672 1.3926171
in kB -6.3106324 1.8657596 -7.7114187 -3.4482432 -1.3433732 2.2312196
external PRESSURE = -4.0520971 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
-----------------------------------------------------------------------------------------------
-.396E+02 0.204E+03 0.715E+02 0.418E+02 -.225E+03 -.812E+02 -.230E+01 0.204E+02 0.982E+01 -.258E-02 -.199E-02 0.116E-02
-.102E+03 -.355E+02 0.169E+03 0.989E+02 0.358E+02 -.187E+03 0.344E+01 -.479E+00 0.175E+02 -.142E-02 -.958E-03 0.839E-03
0.624E+02 0.700E+02 -.190E+03 -.546E+02 -.757E+02 0.207E+03 -.793E+01 0.591E+01 -.170E+02 -.114E-02 -.150E-02 0.909E-03
0.874E+02 -.143E+03 -.155E+02 -.955E+02 0.151E+03 0.103E+02 0.824E+01 -.824E+01 0.537E+01 -.186E-02 -.271E-03 0.159E-02
0.122E+03 0.141E+03 -.909E+01 -.124E+03 -.144E+03 0.975E+01 0.225E+01 0.209E+01 -.654E+00 -.360E-03 -.184E-03 0.610E-03
-.176E+03 0.713E+02 0.395E+02 0.180E+03 -.713E+02 -.399E+02 -.307E+01 0.120E-01 0.326E+00 -.152E-02 -.159E-02 0.683E-03
0.113E+03 -.817E+02 -.144E+03 -.114E+03 0.823E+02 0.146E+03 0.175E+01 -.691E+00 -.281E+01 -.747E-03 -.153E-02 0.910E-03
-.730E+02 -.159E+03 0.600E+02 0.803E+02 0.159E+03 -.617E+02 -.702E+01 -.659E+00 0.213E+01 -.734E-03 0.338E-03 0.479E-03
0.109E+02 0.422E+02 -.296E+02 -.110E+02 -.448E+02 0.315E+02 0.186E-01 0.252E+01 -.199E+01 -.152E-03 0.144E-03 -.586E-04
0.462E+02 0.147E+02 0.267E+02 -.484E+02 -.146E+02 -.285E+02 0.242E+01 -.100E+00 0.192E+01 0.112E-03 -.101E-03 0.251E-03
-.329E+02 0.225E+02 0.399E+02 0.344E+02 -.238E+02 -.427E+02 -.138E+01 0.126E+01 0.266E+01 -.493E-04 -.239E-03 -.692E-04
-.468E+02 0.509E+01 -.286E+02 0.488E+02 -.488E+01 0.310E+02 -.204E+01 -.355E+00 -.235E+01 0.417E-04 -.167E-03 0.261E-03
0.510E+02 -.129E+02 -.124E+02 -.540E+02 0.133E+02 0.122E+02 0.311E+01 -.406E+00 0.485E-01 0.109E-03 -.146E-03 0.115E-03
-.496E+01 -.217E+02 -.492E+02 0.613E+01 0.228E+02 0.518E+02 -.114E+01 -.113E+01 -.273E+01 -.206E-03 -.105E-03 -.297E-04
0.391E+01 -.399E+02 0.277E+02 -.245E+01 0.431E+02 -.306E+02 -.211E+01 -.275E+01 0.310E+01 -.278E-03 0.265E-03 0.190E-03
-.884E+01 -.297E+02 0.453E+02 0.865E+01 0.309E+02 -.478E+02 -.290E+00 -.121E+01 0.283E+01 -.169E-03 0.197E-03 -.132E-03
-.403E+02 -.325E+02 -.189E+02 0.423E+02 0.339E+02 0.206E+02 -.211E+01 -.145E+01 -.175E+01 -.748E-04 0.169E-03 0.230E-03
0.336E+02 -.323E+02 0.355E+01 -.362E+02 0.311E+02 -.102E+01 0.267E+01 0.246E+01 -.316E+01 -.237E-03 0.286E-03 0.147E-03
-----------------------------------------------------------------------------------------------
0.552E+01 -.172E+02 -.134E+02 0.355E-13 -.391E-13 0.338E-13 -.549E+01 0.172E+02 0.133E+02 -.113E-01 -.739E-02 0.809E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69574 2.19842 4.82771 -0.061975 0.067216 0.145424
5.38657 4.68066 4.05265 0.319164 -0.202337 -0.010390
3.32079 3.58226 6.72149 -0.190803 0.135294 0.220039
3.65968 5.92871 5.54724 0.094784 -0.436812 0.145319
3.31357 2.27536 5.72625 -0.002443 -0.204144 0.008783
5.94605 3.19211 4.42872 -0.024901 0.001488 0.006554
2.94313 5.17999 6.83897 0.399344 -0.081575 -0.411288
4.97505 6.20062 4.51356 0.222580 -0.493172 0.389433
3.29465 1.09859 6.63053 -0.063806 -0.106089 -0.105288
2.13433 2.33000 4.79699 0.171168 -0.006620 0.135729
6.58067 2.61813 3.22512 0.092946 -0.087444 -0.089075
6.91286 3.34942 5.55425 -0.022384 -0.138049 0.051504
1.45977 5.37883 6.79852 0.168288 0.004171 -0.146336
3.48611 5.71357 8.12285 0.034557 -0.064731 -0.118588
3.67765 7.85196 4.24587 -0.653860 0.486544 0.150828
5.04279 6.82906 3.14946 -0.485571 0.014433 0.310645
5.99341 6.89556 5.36653 -0.101915 -0.097375 -0.055232
3.27803 7.42193 4.76386 0.104828 1.209202 -0.628062
-----------------------------------------------------------------------------------
total drift: 0.016353 0.002393 -0.036999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2234960188 eV
energy without entropy= -90.2417922501 energy(sigma->0) = -90.22959476
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.965 0.005 4.209
2 1.237 2.981 0.005 4.223
3 1.237 2.974 0.005 4.215
4 1.236 2.968 0.004 4.208
5 0.673 0.953 0.302 1.928
6 0.673 0.964 0.310 1.947
7 0.670 0.944 0.298 1.912
8 0.666 0.919 0.292 1.876
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.67 1.22 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.463
User time (sec): 159.583
System time (sec): 0.880
Elapsed time (sec): 160.697
Maximum memory used (kb): 891188.
Average memory used (kb): N/A
Minor page faults: 176412
Major page faults: 0
Voluntary context switches: 4978