./iterations/neb0_image03_iter13_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:04:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.233 0.479- 5 1.64 6 1.65
2 0.555 0.472 0.377- 6 1.68 8 1.72
3 0.332 0.374 0.663- 7 1.65 5 1.67
4 0.305 0.634 0.599- 18 1.06 7 1.58
5 0.330 0.239 0.566- 9 1.49 10 1.49 1 1.64 3 1.67
6 0.602 0.322 0.435- 11 1.50 12 1.50 1 1.65 2 1.68
7 0.275 0.523 0.708- 13 1.52 14 1.52 4 1.58 3 1.65
8 0.511 0.638 0.389- 16 1.48 17 1.51 15 1.63 2 1.72
9 0.325 0.119 0.653- 5 1.49
10 0.214 0.246 0.472- 5 1.49
11 0.670 0.242 0.328- 6 1.50
12 0.691 0.337 0.555- 6 1.50
13 0.125 0.502 0.723- 7 1.52
14 0.344 0.545 0.842- 7 1.52
15 0.380 0.731 0.363- 8 1.63
16 0.585 0.698 0.276- 8 1.48
17 0.575 0.681 0.520- 8 1.51
18 0.323 0.737 0.583- 4 1.06
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)
0.469018440 0.233337420 0.478572320
0.554759100 0.471747440 0.377050980
0.331666940 0.374470330 0.663296000
0.305004560 0.633703050 0.598731640
0.330037190 0.239405040 0.565814110
0.601724650 0.321686890 0.435407680
0.275013970 0.523252170 0.707819250
0.511337600 0.638260480 0.389048270
0.324998930 0.118780560 0.653424490
0.214170500 0.245815890 0.471881130
0.670131190 0.241867850 0.328252870
0.691187440 0.336507750 0.555073100
0.125154180 0.501559700 0.722654160
0.343575920 0.544781380 0.842027980
0.379735070 0.730939820 0.363467100
0.585067730 0.697727030 0.275621390
0.574634050 0.681477450 0.519659020
0.322868690 0.737197710 0.583256500
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)
0.46901844 0.23333742 0.47857232
0.55475910 0.47174744 0.37705098
0.33166694 0.37447033 0.66329600
0.30500456 0.63370305 0.59873164
0.33003719 0.23940504 0.56581411
0.60172465 0.32168689 0.43540768
0.27501397 0.52325217 0.70781925
0.51133760 0.63826048 0.38904827
0.32499893 0.11878056 0.65342449
0.21417050 0.24581589 0.47188113
0.67013119 0.24186785 0.32825287
0.69118744 0.33650775 0.55507310
0.12515418 0.50155970 0.72265416
0.34357592 0.54478138 0.84202798
0.37973507 0.73093982 0.36346710
0.58506773 0.69772703 0.27562139
0.57463405 0.68147745 0.51965902
0.32286869 0.73719771 0.58325650
position of ions in cartesian coordinates (Angst):
4.69018440 2.33337420 4.78572320
5.54759100 4.71747440 3.77050980
3.31666940 3.74470330 6.63296000
3.05004560 6.33703050 5.98731640
3.30037190 2.39405040 5.65814110
6.01724650 3.21686890 4.35407680
2.75013970 5.23252170 7.07819250
5.11337600 6.38260480 3.89048270
3.24998930 1.18780560 6.53424490
2.14170500 2.45815890 4.71881130
6.70131190 2.41867850 3.28252870
6.91187440 3.36507750 5.55073100
1.25154180 5.01559700 7.22654160
3.43575920 5.44781380 8.42027980
3.79735070 7.30939820 3.63467100
5.85067730 6.97727030 2.75621390
5.74634050 6.81477450 5.19659020
3.22868690 7.37197710 5.83256500
--------------------------------------------------------------------------------------------------------
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 1336
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 : 624
total energy-change (2. order) : 0.3636335E+03 (-0.1423846E+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 = 894.03737497
-Hartree energ DENC = -2698.34232443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43814323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01000532
eigenvalues EBANDS = -264.21445813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.63354830 eV
energy without entropy = 363.64355362 energy(sigma->0) = 363.63688341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3589903E+03 (-0.3461026E+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 = 894.03737497
-Hartree energ DENC = -2698.34232443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43814323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00888333
eigenvalues EBANDS = -623.22364083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.64325425 eV
energy without entropy = 4.63437092 energy(sigma->0) = 4.64029314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9898496E+02 (-0.9859649E+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 = 894.03737497
-Hartree energ DENC = -2698.34232443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43814323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02164373
eigenvalues EBANDS = -722.22136546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.34170998 eV
energy without entropy = -94.36335371 energy(sigma->0) = -94.34892455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4423430E+01 (-0.4411816E+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 = 894.03737497
-Hartree energ DENC = -2698.34232443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43814323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01358039
eigenvalues EBANDS = -726.63673209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.76513994 eV
energy without entropy = -98.77872034 energy(sigma->0) = -98.76966674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9544629E-01 (-0.9539265E-01)
number of electron 49.9999913 magnetization
augmentation part 2.6698956 magnetization
Broyden mixing:
rms(total) = 0.21762E+01 rms(broyden)= 0.21751E+01
rms(prec ) = 0.26928E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2698.34232443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.43814323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01338032
eigenvalues EBANDS = -726.73197831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.86058624 eV
energy without entropy = -98.87396656 energy(sigma->0) = -98.86504634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8539196E+01 (-0.3096930E+01)
number of electron 49.9999927 magnetization
augmentation part 2.0970693 magnetization
Broyden mixing:
rms(total) = 0.11248E+01 rms(broyden)= 0.11244E+01
rms(prec ) = 0.12590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
1.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2799.62444067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.03594540
PAW double counting = 3032.65655191 -2971.02003517
entropy T*S EENTRO = 0.03833952
eigenvalues EBANDS = -622.08027788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32139072 eV
energy without entropy = -90.35973024 energy(sigma->0) = -90.33417056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7826619E+00 (-0.1727668E+00)
number of electron 49.9999928 magnetization
augmentation part 2.0161377 magnetization
Broyden mixing:
rms(total) = 0.47988E+00 rms(broyden)= 0.47982E+00
rms(prec ) = 0.58927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
1.1291 1.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2822.48784099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.88314047
PAW double counting = 4498.90972638 -4437.35486107
entropy T*S EENTRO = 0.03667804
eigenvalues EBANDS = -600.19809781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53872882 eV
energy without entropy = -89.57540686 energy(sigma->0) = -89.55095483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3852322E+00 (-0.6235650E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0388752 magnetization
Broyden mixing:
rms(total) = 0.16760E+00 rms(broyden)= 0.16758E+00
rms(prec ) = 0.23134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
2.1525 1.0902 1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2836.75378326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06954380
PAW double counting = 5157.16303005 -5095.60224557
entropy T*S EENTRO = 0.03220026
eigenvalues EBANDS = -586.73476804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15349659 eV
energy without entropy = -89.18569686 energy(sigma->0) = -89.16423002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8741581E-01 (-0.1306378E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0408294 magnetization
Broyden mixing:
rms(total) = 0.45812E-01 rms(broyden)= 0.45780E-01
rms(prec ) = 0.89944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
2.3277 1.1069 1.1069 1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2852.21413327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05046932
PAW double counting = 5418.47377574 -5356.96690431
entropy T*S EENTRO = 0.03309104
eigenvalues EBANDS = -572.11490547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06608079 eV
energy without entropy = -89.09917182 energy(sigma->0) = -89.07711113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7426129E-02 (-0.2878057E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0332216 magnetization
Broyden mixing:
rms(total) = 0.31108E-01 rms(broyden)= 0.31096E-01
rms(prec ) = 0.60133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
2.1545 2.0698 1.0710 1.0710 0.8486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2858.65319840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33911470
PAW double counting = 5451.76208474 -5390.26846927
entropy T*S EENTRO = 0.03236250
eigenvalues EBANDS = -565.94307510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.05865466 eV
energy without entropy = -89.09101716 energy(sigma->0) = -89.06944216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2225680E-02 (-0.6063771E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0343583 magnetization
Broyden mixing:
rms(total) = 0.12824E-01 rms(broyden)= 0.12820E-01
rms(prec ) = 0.35030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
2.5569 2.3793 1.0973 1.0973 0.8958 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2861.80581731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39894456
PAW double counting = 5417.51948658 -5356.00501565
entropy T*S EENTRO = 0.03226981
eigenvalues EBANDS = -562.87327450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06088034 eV
energy without entropy = -89.09315015 energy(sigma->0) = -89.07163694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2869885E-02 (-0.2028786E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0351466 magnetization
Broyden mixing:
rms(total) = 0.10065E-01 rms(broyden)= 0.10061E-01
rms(prec ) = 0.23091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.6313 2.6313 1.1328 1.1328 0.9786 1.0011 1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2864.24558418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45703898
PAW double counting = 5404.02452452 -5342.49731554
entropy T*S EENTRO = 0.03278039
eigenvalues EBANDS = -560.50772055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06375022 eV
energy without entropy = -89.09653062 energy(sigma->0) = -89.07467702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3954830E-02 (-0.1231137E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0359363 magnetization
Broyden mixing:
rms(total) = 0.70174E-02 rms(broyden)= 0.70159E-02
rms(prec ) = 0.14388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
3.4365 2.5269 2.0362 1.0902 1.0902 0.9059 0.8632 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2865.67898435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46803009
PAW double counting = 5394.52708413 -5332.99064377
entropy T*S EENTRO = 0.03268670
eigenvalues EBANDS = -559.09840403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06770505 eV
energy without entropy = -89.10039176 energy(sigma->0) = -89.07860062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2832622E-02 (-0.7831296E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0347546 magnetization
Broyden mixing:
rms(total) = 0.47849E-02 rms(broyden)= 0.47819E-02
rms(prec ) = 0.89567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6159
3.8292 2.6717 1.9466 1.0964 1.0964 1.0686 1.0686 0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2866.87570070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49567968
PAW double counting = 5401.09677268 -5339.56041620
entropy T*S EENTRO = 0.03295203
eigenvalues EBANDS = -557.93235133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07053768 eV
energy without entropy = -89.10348970 energy(sigma->0) = -89.08152168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2548642E-02 (-0.7032364E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0351390 magnetization
Broyden mixing:
rms(total) = 0.37458E-02 rms(broyden)= 0.37435E-02
rms(prec ) = 0.61358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6896
4.8772 2.5869 2.3423 1.0428 1.0428 1.1463 1.1463 0.9675 0.8719 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2867.05511791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48325366
PAW double counting = 5396.15984998 -5334.62206682
entropy T*S EENTRO = 0.03291802
eigenvalues EBANDS = -557.74444940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07308632 eV
energy without entropy = -89.10600434 energy(sigma->0) = -89.08405899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1010016E-02 (-0.1829733E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0346332 magnetization
Broyden mixing:
rms(total) = 0.27294E-02 rms(broyden)= 0.27288E-02
rms(prec ) = 0.42780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
5.7402 2.8016 2.1931 1.8598 1.0341 1.0341 1.0907 1.0907 0.9247 0.8628
0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2867.37683058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49374222
PAW double counting = 5401.12840213 -5339.59245768
entropy T*S EENTRO = 0.03293344
eigenvalues EBANDS = -557.43241203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07409633 eV
energy without entropy = -89.10702977 energy(sigma->0) = -89.08507415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.9416714E-03 (-0.2748247E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0346780 magnetization
Broyden mixing:
rms(total) = 0.16647E-02 rms(broyden)= 0.16627E-02
rms(prec ) = 0.25511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
6.2536 2.9243 2.6086 1.9450 1.2475 1.1164 1.1164 0.9229 0.8533 0.8533
0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2867.37139851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48736977
PAW double counting = 5399.25693151 -5337.72054009
entropy T*S EENTRO = 0.03299091
eigenvalues EBANDS = -557.43291776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07503801 eV
energy without entropy = -89.10802892 energy(sigma->0) = -89.08603498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4949600E-03 (-0.5885255E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0348748 magnetization
Broyden mixing:
rms(total) = 0.10475E-02 rms(broyden)= 0.10471E-02
rms(prec ) = 0.14522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8589
6.8266 3.5255 2.5379 2.1310 1.3878 0.9826 0.9826 1.0957 1.0957 0.9408
0.9408 0.8591 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2867.37606494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48662255
PAW double counting = 5399.98928438 -5338.45240926
entropy T*S EENTRO = 0.03298739
eigenvalues EBANDS = -557.42847924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07553297 eV
energy without entropy = -89.10852035 energy(sigma->0) = -89.08652876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1385227E-03 (-0.2670208E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0349357 magnetization
Broyden mixing:
rms(total) = 0.57149E-03 rms(broyden)= 0.57091E-03
rms(prec ) = 0.80844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8865
7.0314 3.8788 2.4853 2.4853 1.4768 1.1536 1.1536 1.0752 1.0752 0.9071
0.8639 0.8639 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2867.36484931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48545452
PAW double counting = 5399.77004695 -5338.23322838
entropy T*S EENTRO = 0.03298952
eigenvalues EBANDS = -557.43861096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07567149 eV
energy without entropy = -89.10866101 energy(sigma->0) = -89.08666800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1231317E-03 (-0.1413529E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0348540 magnetization
Broyden mixing:
rms(total) = 0.31724E-03 rms(broyden)= 0.31708E-03
rms(prec ) = 0.44848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9267
7.5092 4.3886 2.7548 2.3910 1.9211 0.9874 0.9874 1.1315 1.1315 1.0731
1.0731 0.8682 0.8682 0.9685 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2867.36119547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48539202
PAW double counting = 5399.90358863 -5338.36697374
entropy T*S EENTRO = 0.03299976
eigenvalues EBANDS = -557.44213199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07579462 eV
energy without entropy = -89.10879438 energy(sigma->0) = -89.08679454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2788904E-04 (-0.5125313E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0347698 magnetization
Broyden mixing:
rms(total) = 0.31170E-03 rms(broyden)= 0.31160E-03
rms(prec ) = 0.40271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9036
7.5457 4.4797 2.6769 2.4238 1.9728 1.1930 1.1930 0.9981 0.9981 1.1173
1.1173 1.0347 1.0347 0.9460 0.8629 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2867.37361555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48626732
PAW double counting = 5400.32061823 -5338.78419741
entropy T*S EENTRO = 0.03299829
eigenvalues EBANDS = -557.43041955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07582251 eV
energy without entropy = -89.10882080 energy(sigma->0) = -89.08682194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1508690E-04 (-0.2791647E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0347673 magnetization
Broyden mixing:
rms(total) = 0.13156E-03 rms(broyden)= 0.13142E-03
rms(prec ) = 0.18492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
7.8164 4.5821 2.8456 2.5420 1.9989 1.6598 1.2099 1.2099 0.9980 0.9980
1.0936 1.0936 0.8642 0.8642 0.9347 0.9347 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2867.36740387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48596846
PAW double counting = 5400.02975187 -5338.49324874
entropy T*S EENTRO = 0.03299424
eigenvalues EBANDS = -557.43642572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07583760 eV
energy without entropy = -89.10883183 energy(sigma->0) = -89.08683568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8210538E-05 (-0.1969912E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0347673 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.03737497
-Hartree energ DENC = -2867.36288481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48573959
PAW double counting = 5399.88698256 -5338.35042113
entropy T*S EENTRO = 0.03299465
eigenvalues EBANDS = -557.44078283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.07584581 eV
energy without entropy = -89.10884046 energy(sigma->0) = -89.08684402
--------------------------------------------------------------------------------------------------------
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 -79.6129 2 -79.4356 3 -79.5188 4 -80.1248 5 -93.1966
6 -93.1692 7 -93.0458 8 -93.0447 9 -39.8070 10 -39.7557
11 -39.6105 12 -39.5793 13 -39.2639 14 -39.3023 15 -39.4891
16 -39.2171 17 -39.5769 18 -43.8093
E-fermi : -5.6198 XC(G=0): -2.6647 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2545 2.00000
2 -23.8837 2.00000
3 -23.3144 2.00000
4 -23.0176 2.00000
5 -14.0932 2.00000
6 -13.4489 2.00000
7 -12.7538 2.00000
8 -11.5710 2.00000
9 -10.4130 2.00000
10 -9.8038 2.00000
11 -9.3186 2.00000
12 -9.1263 2.00000
13 -8.7856 2.00000
14 -8.6095 2.00000
15 -8.3899 2.00000
16 -7.9964 2.00000
17 -7.6475 2.00000
18 -7.4135 2.00000
19 -7.1375 2.00000
20 -6.9955 2.00000
21 -6.8372 2.00000
22 -6.2745 2.00004
23 -5.9888 2.02550
24 -5.8770 2.06984
25 -5.7532 1.89594
26 -0.9310 -0.00000
27 -0.0869 0.00000
28 0.3331 0.00000
29 0.5870 0.00000
30 0.6313 0.00000
31 1.0355 0.00000
32 1.3008 0.00000
33 1.3986 0.00000
34 1.5126 0.00000
35 1.6625 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2550 2.00000
2 -23.8841 2.00000
3 -23.3149 2.00000
4 -23.0182 2.00000
5 -14.0935 2.00000
6 -13.4493 2.00000
7 -12.7540 2.00000
8 -11.5714 2.00000
9 -10.4120 2.00000
10 -9.8042 2.00000
11 -9.3209 2.00000
12 -9.1271 2.00000
13 -8.7853 2.00000
14 -8.6089 2.00000
15 -8.3902 2.00000
16 -7.9970 2.00000
17 -7.6488 2.00000
18 -7.4148 2.00000
19 -7.1385 2.00000
20 -6.9968 2.00000
21 -6.8386 2.00000
22 -6.2754 2.00004
23 -5.9868 2.02624
24 -5.8746 2.07020
25 -5.7603 1.92155
26 -0.9210 -0.00000
27 -0.0532 0.00000
28 0.4568 0.00000
29 0.6352 0.00000
30 0.6744 0.00000
31 0.8286 0.00000
32 1.1217 0.00000
33 1.4191 0.00000
34 1.5134 0.00000
35 1.5921 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2550 2.00000
2 -23.8842 2.00000
3 -23.3148 2.00000
4 -23.0182 2.00000
5 -14.0915 2.00000
6 -13.4506 2.00000
7 -12.7568 2.00000
8 -11.5714 2.00000
9 -10.4074 2.00000
10 -9.8026 2.00000
11 -9.3185 2.00000
12 -9.1359 2.00000
13 -8.7839 2.00000
14 -8.6111 2.00000
15 -8.3937 2.00000
16 -7.9982 2.00000
17 -7.6488 2.00000
18 -7.4143 2.00000
19 -7.1360 2.00000
20 -6.9890 2.00000
21 -6.8350 2.00000
22 -6.2764 2.00004
23 -5.9941 2.02367
24 -5.8751 2.07015
25 -5.7495 1.88138
26 -0.9137 -0.00000
27 -0.1806 0.00000
28 0.3444 0.00000
29 0.5674 0.00000
30 0.6751 0.00000
31 1.0172 0.00000
32 1.1871 0.00000
33 1.3914 0.00000
34 1.5087 0.00000
35 1.6081 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2551 2.00000
2 -23.8842 2.00000
3 -23.3148 2.00000
4 -23.0181 2.00000
5 -14.0935 2.00000
6 -13.4492 2.00000
7 -12.7540 2.00000
8 -11.5716 2.00000
9 -10.4128 2.00000
10 -9.8043 2.00000
11 -9.3197 2.00000
12 -9.1260 2.00000
13 -8.7865 2.00000
14 -8.6103 2.00000
15 -8.3900 2.00000
16 -7.9960 2.00000
17 -7.6491 2.00000
18 -7.4142 2.00000
19 -7.1390 2.00000
20 -6.9964 2.00000
21 -6.8368 2.00000
22 -6.2755 2.00004
23 -5.9898 2.02514
24 -5.8761 2.06999
25 -5.7559 1.90607
26 -0.9276 -0.00000
27 -0.0512 0.00000
28 0.4165 0.00000
29 0.5506 0.00000
30 0.6785 0.00000
31 0.9464 0.00000
32 1.1531 0.00000
33 1.4529 0.00000
34 1.5204 0.00000
35 1.5749 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2549 2.00000
2 -23.8842 2.00000
3 -23.3148 2.00000
4 -23.0181 2.00000
5 -14.0914 2.00000
6 -13.4507 2.00000
7 -12.7568 2.00000
8 -11.5714 2.00000
9 -10.4061 2.00000
10 -9.8025 2.00000
11 -9.3203 2.00000
12 -9.1364 2.00000
13 -8.7830 2.00000
14 -8.6099 2.00000
15 -8.3936 2.00000
16 -7.9983 2.00000
17 -7.6495 2.00000
18 -7.4147 2.00000
19 -7.1363 2.00000
20 -6.9895 2.00000
21 -6.8358 2.00000
22 -6.2765 2.00004
23 -5.9914 2.02461
24 -5.8717 2.07056
25 -5.7558 1.90551
26 -0.9105 -0.00000
27 -0.1538 0.00000
28 0.5193 0.00000
29 0.5394 0.00000
30 0.8180 0.00000
31 0.9064 0.00000
32 1.0863 0.00000
33 1.3071 0.00000
34 1.4849 0.00000
35 1.5596 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2550 2.00000
2 -23.8841 2.00000
3 -23.3148 2.00000
4 -23.0182 2.00000
5 -14.0915 2.00000
6 -13.4506 2.00000
7 -12.7568 2.00000
8 -11.5716 2.00000
9 -10.4069 2.00000
10 -9.8027 2.00000
11 -9.3190 2.00000
12 -9.1353 2.00000
13 -8.7841 2.00000
14 -8.6114 2.00000
15 -8.3932 2.00000
16 -7.9973 2.00000
17 -7.6499 2.00000
18 -7.4143 2.00000
19 -7.1369 2.00000
20 -6.9889 2.00000
21 -6.8340 2.00000
22 -6.2767 2.00003
23 -5.9943 2.02360
24 -5.8734 2.07037
25 -5.7512 1.88805
26 -0.9090 -0.00000
27 -0.1808 0.00000
28 0.4071 0.00000
29 0.6421 0.00000
30 0.7867 0.00000
31 0.9102 0.00000
32 1.0397 0.00000
33 1.2907 0.00000
34 1.4889 0.00000
35 1.7098 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2550 2.00000
2 -23.8841 2.00000
3 -23.3149 2.00000
4 -23.0181 2.00000
5 -14.0935 2.00000
6 -13.4492 2.00000
7 -12.7540 2.00000
8 -11.5716 2.00000
9 -10.4116 2.00000
10 -9.8043 2.00000
11 -9.3215 2.00000
12 -9.1265 2.00000
13 -8.7856 2.00000
14 -8.6090 2.00000
15 -8.3899 2.00000
16 -7.9962 2.00000
17 -7.6499 2.00000
18 -7.4147 2.00000
19 -7.1391 2.00000
20 -6.9968 2.00000
21 -6.8375 2.00000
22 -6.2755 2.00004
23 -5.9867 2.02626
24 -5.8731 2.07041
25 -5.7623 1.92851
26 -0.9181 -0.00000
27 -0.0383 0.00000
28 0.5156 0.00000
29 0.5980 0.00000
30 0.7725 0.00000
31 0.8941 0.00000
32 1.2264 0.00000
33 1.2623 0.00000
34 1.4350 0.00000
35 1.5480 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2545 2.00000
2 -23.8837 2.00000
3 -23.3145 2.00000
4 -23.0178 2.00000
5 -14.0912 2.00000
6 -13.4504 2.00000
7 -12.7565 2.00000
8 -11.5712 2.00000
9 -10.4054 2.00000
10 -9.8024 2.00000
11 -9.3205 2.00000
12 -9.1355 2.00000
13 -8.7829 2.00000
14 -8.6098 2.00000
15 -8.3927 2.00000
16 -7.9971 2.00000
17 -7.6502 2.00000
18 -7.4139 2.00000
19 -7.1364 2.00000
20 -6.9890 2.00000
21 -6.8342 2.00000
22 -6.2762 2.00004
23 -5.9909 2.02477
24 -5.8697 2.07073
25 -5.7572 1.91067
26 -0.9056 -0.00000
27 -0.1559 0.00000
28 0.5305 0.00000
29 0.5617 0.00000
30 0.8719 0.00000
31 0.9817 0.00000
32 1.2239 0.00000
33 1.3040 0.00000
34 1.4390 0.00000
35 1.5671 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
13.667 -16.746 -0.043 -0.022 0.005 0.054 0.028 -0.006
-16.746 20.547 0.055 0.028 -0.006 -0.070 -0.035 0.008
-0.043 0.055 -10.234 0.011 -0.036 12.639 -0.015 0.048
-0.022 0.028 0.011 -10.236 0.060 -0.015 12.642 -0.081
0.005 -0.006 -0.036 0.060 -10.331 0.048 -0.081 12.770
0.054 -0.070 12.639 -0.015 0.048 -15.529 0.020 -0.065
0.028 -0.035 -0.015 12.642 -0.081 0.020 -15.533 0.108
-0.006 0.008 0.048 -0.081 12.770 -0.065 0.108 -15.704
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.151 0.075 -0.018 0.061 0.030 -0.007
0.570 0.139 0.141 0.071 -0.016 0.028 0.014 -0.003
0.151 0.141 2.263 -0.019 0.070 0.279 -0.015 0.050
0.075 0.071 -0.019 2.285 -0.120 -0.015 0.284 -0.083
-0.018 -0.016 0.070 -0.120 2.455 0.050 -0.083 0.412
0.061 0.028 0.279 -0.015 0.050 0.039 -0.004 0.014
0.030 0.014 -0.015 0.284 -0.083 -0.004 0.041 -0.023
-0.007 -0.003 0.050 -0.083 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -80.86303 1131.53878 -156.64046 -89.54073 -72.43608 -617.09782
Hartree 699.82363 1508.81609 658.72491 -60.79208 -32.26056 -442.70318
E(xc) -203.17919 -202.01521 -203.32591 -0.08140 -0.05559 -0.38249
Local -1209.22753 -3180.63884 -1095.97741 151.65171 99.40104 1046.53686
n-local 14.15302 15.91471 15.96810 -0.95003 -2.07974 0.27941
augment 8.17371 5.81740 8.30223 0.17237 0.39972 0.48044
Kinetic 757.81456 699.37806 762.41070 2.99645 6.62324 10.48361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7717728 -13.6559448 -3.0047678 3.4562762 -0.4079692 -2.4031812
in kB -9.2474036 -21.8792451 -4.8141709 5.5375673 -0.6536391 -3.8503224
external PRESSURE = -11.9802732 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
-----------------------------------------------------------------------------------------------
-.326E+02 0.181E+03 0.631E+02 0.346E+02 -.199E+03 -.720E+02 -.200E+01 0.177E+02 0.896E+01 0.651E-04 -.276E-03 0.186E-03
-.724E+02 -.467E+02 0.134E+03 0.741E+02 0.466E+02 -.148E+03 -.246E+01 0.683E+00 0.140E+02 0.306E-03 0.260E-03 -.375E-04
0.291E+02 0.575E+02 -.140E+03 -.181E+02 -.610E+02 0.150E+03 -.109E+02 0.312E+01 -.115E+02 -.560E-04 -.298E-04 0.225E-04
0.657E+02 -.147E+03 0.202E+02 -.656E+02 0.138E+03 -.415E+02 0.875E+00 0.133E+02 0.192E+02 -.110E-04 -.406E-03 -.968E-05
0.118E+03 0.132E+03 -.922E+01 -.120E+03 -.134E+03 0.861E+01 0.236E+01 0.263E+01 0.970E+00 -.584E-03 -.172E-03 0.340E-03
-.163E+03 0.586E+02 0.269E+02 0.166E+03 -.608E+02 -.258E+02 -.367E+01 0.287E+01 -.136E+01 0.733E-03 0.276E-03 -.205E-03
0.902E+02 -.404E+02 -.150E+03 -.925E+02 0.408E+02 0.154E+03 0.151E+01 -.217E+01 -.156E+01 0.688E-04 0.618E-03 -.518E-03
-.144E+01 -.119E+03 0.495E+02 0.841E+01 0.127E+03 -.506E+02 -.608E+01 -.815E+01 0.822E+00 0.144E-03 0.118E-03 0.408E-04
0.110E+02 0.412E+02 -.273E+02 -.111E+02 -.436E+02 0.291E+02 0.917E-01 0.252E+01 -.187E+01 -.381E-04 -.382E-04 -.766E-05
0.443E+02 0.135E+02 0.276E+02 -.467E+02 -.133E+02 -.295E+02 0.243E+01 -.146E+00 0.199E+01 -.564E-04 -.314E-04 0.395E-04
-.321E+02 0.267E+02 0.333E+02 0.333E+02 -.281E+02 -.354E+02 -.142E+01 0.170E+01 0.221E+01 0.756E-04 -.488E-04 -.227E-04
-.422E+02 0.372E+01 -.302E+02 0.439E+02 -.332E+01 0.325E+02 -.184E+01 -.282E+00 -.247E+01 0.711E-04 -.326E-05 -.101E-04
0.492E+02 -.554E+00 -.177E+02 -.517E+02 0.390E+00 0.180E+02 0.291E+01 0.480E+00 -.288E+00 -.156E-04 -.298E-05 -.177E-04
-.989E+01 -.120E+02 -.479E+02 0.110E+02 0.125E+02 0.500E+02 -.135E+01 -.333E+00 -.263E+01 0.128E-04 0.200E-04 -.155E-04
0.209E+02 -.284E+02 0.230E+02 -.220E+02 0.282E+02 -.230E+02 0.177E+01 -.148E+01 0.499E+00 0.777E-04 0.225E-04 0.351E-04
-.209E+02 -.262E+02 0.336E+02 0.229E+02 0.275E+02 -.362E+02 -.153E+01 -.130E+01 0.243E+01 0.171E-04 0.383E-04 0.407E-04
-.291E+02 -.273E+02 -.238E+02 0.301E+02 0.282E+02 0.261E+02 -.131E+01 -.804E+00 -.253E+01 -.250E-04 0.121E-04 -.625E-04
-.305E+01 -.906E+02 0.635E+01 0.343E+01 0.929E+02 -.657E+01 -.102E+01 -.583E+01 0.108E+01 -.683E-04 -.480E-03 0.819E-04
-----------------------------------------------------------------------------------------------
0.217E+02 -.246E+02 -.279E+02 0.533E-14 0.156E-12 -.950E-13 -.217E+02 0.246E+02 0.279E+02 0.717E-03 -.123E-03 -.120E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69018 2.33337 4.78572 0.024375 -0.029568 0.006240
5.54759 4.71747 3.77051 -0.849985 0.581949 0.284773
3.31667 3.74470 6.63296 0.052676 -0.314630 -0.613345
3.05005 6.33703 5.98732 0.917712 4.306016 -2.064047
3.30037 2.39405 5.65814 0.159010 0.732542 0.361820
6.01725 3.21687 4.35408 -0.450175 0.669079 -0.204009
2.75014 5.23252 7.07819 -0.706750 -1.752738 2.147346
5.11338 6.38260 3.89048 0.880722 0.144082 -0.204637
3.24999 1.18781 6.53424 -0.020828 0.049898 -0.052024
2.14171 2.45816 4.71881 0.024999 -0.034072 0.051826
6.70131 2.41868 3.28253 -0.136980 0.325493 0.084933
6.91187 3.36508 5.55073 -0.133522 0.113670 -0.161778
1.25154 5.01560 7.22654 0.407951 0.316279 -0.012375
3.43576 5.44781 8.42028 -0.280278 0.203559 -0.471725
3.79735 7.30940 3.63467 0.681957 -1.650079 0.443720
5.85068 6.97727 2.75621 0.395853 -0.058032 -0.172426
5.74634 6.81477 5.19659 -0.325129 0.006509 -0.286205
3.22869 7.37198 5.83256 -0.641606 -3.609957 0.861910
-----------------------------------------------------------------------------------
total drift: 0.016172 -0.006922 -0.004686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0758458067 eV
energy without entropy= -89.1088404601 energy(sigma->0) = -89.08684402
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.970 0.005 4.211
2 1.232 2.930 0.004 4.166
3 1.235 2.963 0.004 4.202
4 1.230 2.960 0.006 4.197
5 0.670 0.943 0.296 1.909
6 0.667 0.925 0.286 1.878
7 0.667 0.960 0.330 1.957
8 0.674 0.899 0.171 1.744
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.149 0.001 0.000 0.150
14 0.148 0.001 0.000 0.149
15 0.136 0.000 0.000 0.137
16 0.154 0.001 0.000 0.154
17 0.148 0.001 0.000 0.148
18 0.124 0.004 0.000 0.128
--------------------------------------------------
tot 9.07 15.56 1.10 25.73
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): 161.987
User time (sec): 161.131
System time (sec): 0.856
Elapsed time (sec): 162.133
Maximum memory used (kb): 888560.
Average memory used (kb): N/A
Minor page faults: 147027
Major page faults: 0
Voluntary context switches: 3549