./iterations/neb0_image01_iter213_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:26:03
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 0.464 0.257 0.478- 5 1.64 6 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.323 0.374 0.677- 7 1.64 5 1.64
4 0.269 0.638 0.626- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.539 0.641 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.123 0.644- 5 1.49
10 0.210 0.259 0.477- 5 1.49
11 0.665 0.251 0.328- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.750- 7 1.49
14 0.324 0.543 0.862- 7 1.49
15 0.404 0.679 0.313- 8 1.49
16 0.644 0.707 0.277- 8 1.49
17 0.555 0.685 0.503- 8 1.50
18 0.358 0.676 0.611- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463509810 0.256958710 0.478099780
0.556046030 0.477070290 0.350702680
0.323144520 0.374099040 0.677366350
0.269452070 0.637810020 0.626315130
0.327301340 0.250666360 0.568864900
0.596680060 0.337144020 0.426442030
0.254647190 0.512657650 0.733200080
0.539328870 0.640541690 0.360478740
0.329182500 0.122733100 0.644309100
0.210126940 0.259355570 0.477433670
0.665388270 0.250553210 0.327738190
0.683687200 0.368886980 0.543090730
0.108250210 0.494052640 0.750447400
0.323695380 0.542783120 0.861529210
0.403850890 0.678762830 0.312890900
0.643624300 0.707306040 0.277463920
0.554513040 0.685219940 0.503210740
0.357657280 0.675916600 0.611474330
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)
0.46350981 0.25695871 0.47809978
0.55604603 0.47707029 0.35070268
0.32314452 0.37409904 0.67736635
0.26945207 0.63781002 0.62631513
0.32730134 0.25066636 0.56886490
0.59668006 0.33714402 0.42644203
0.25464719 0.51265765 0.73320008
0.53932887 0.64054169 0.36047874
0.32918250 0.12273310 0.64430910
0.21012694 0.25935557 0.47743367
0.66538827 0.25055321 0.32773819
0.68368720 0.36888698 0.54309073
0.10825021 0.49405264 0.75044740
0.32369538 0.54278312 0.86152921
0.40385089 0.67876283 0.31289090
0.64362430 0.70730604 0.27746392
0.55451304 0.68521994 0.50321074
0.35765728 0.67591660 0.61147433
position of ions in cartesian coordinates (Angst):
4.63509810 2.56958710 4.78099780
5.56046030 4.77070290 3.50702680
3.23144520 3.74099040 6.77366350
2.69452070 6.37810020 6.26315130
3.27301340 2.50666360 5.68864900
5.96680060 3.37144020 4.26442030
2.54647190 5.12657650 7.33200080
5.39328870 6.40541690 3.60478740
3.29182500 1.22733100 6.44309100
2.10126940 2.59355570 4.77433670
6.65388270 2.50553210 3.27738190
6.83687200 3.68886980 5.43090730
1.08250210 4.94052640 7.50447400
3.23695380 5.42783120 8.61529210
4.03850890 6.78762830 3.12890900
6.43624300 7.07306040 2.77463920
5.54513040 6.85219940 5.03210740
3.57657280 6.75916600 6.11474330
--------------------------------------------------------------------------------------------------------
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 4061 (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) : 0.3656915E+03 (-0.1429987E+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 = 837.15358921
-Hartree energ DENC = -2631.52135948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85677368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00134720
eigenvalues EBANDS = -272.52368246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.69148613 eV
energy without entropy = 365.69013893 energy(sigma->0) = 365.69103706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3624545E+03 (-0.3494186E+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 = 837.15358921
-Hartree energ DENC = -2631.52135948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85677368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00204064
eigenvalues EBANDS = -634.97891598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23694605 eV
energy without entropy = 3.23490542 energy(sigma->0) = 3.23626584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9866981E+02 (-0.9832518E+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 = 837.15358921
-Hartree energ DENC = -2631.52135948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85677368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02130116
eigenvalues EBANDS = -733.66798258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43286002 eV
energy without entropy = -95.45416118 energy(sigma->0) = -95.43996041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4797646E+01 (-0.4785942E+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 = 837.15358921
-Hartree energ DENC = -2631.52135948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85677368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03135150
eigenvalues EBANDS = -738.47567914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23050624 eV
energy without entropy = -100.26185774 energy(sigma->0) = -100.24095674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9570653E-01 (-0.9565655E-01)
number of electron 49.9999922 magnetization
augmentation part 2.6716464 magnetization
Broyden mixing:
rms(total) = 0.22226E+01 rms(broyden)= 0.22216E+01
rms(prec ) = 0.27324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2631.52135948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85677368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03092781
eigenvalues EBANDS = -738.57096198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32621277 eV
energy without entropy = -100.35714058 energy(sigma->0) = -100.33652204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8631541E+01 (-0.3089959E+01)
number of electron 49.9999933 magnetization
augmentation part 2.1089216 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2734.44765416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62918451
PAW double counting = 3106.88472096 -3045.29852651
entropy T*S EENTRO = 0.02512461
eigenvalues EBANDS = -632.27626172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69467191 eV
energy without entropy = -91.71979652 energy(sigma->0) = -91.70304678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8074477E+00 (-0.1830265E+00)
number of electron 49.9999934 magnetization
augmentation part 2.0219781 magnetization
Broyden mixing:
rms(total) = 0.48404E+00 rms(broyden)= 0.48397E+00
rms(prec ) = 0.58904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
1.1413 1.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2760.60813801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72422933
PAW double counting = 4734.38931106 -4672.91417626
entropy T*S EENTRO = 0.02329812
eigenvalues EBANDS = -607.29048881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88722417 eV
energy without entropy = -90.91052230 energy(sigma->0) = -90.89499021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3759964E+00 (-0.5532655E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0450366 magnetization
Broyden mixing:
rms(total) = 0.16700E+00 rms(broyden)= 0.16698E+00
rms(prec ) = 0.22614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2017 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2775.45879783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96364089
PAW double counting = 5453.42458010 -5391.95094521
entropy T*S EENTRO = 0.02087441
eigenvalues EBANDS = -593.29932055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51122779 eV
energy without entropy = -90.53210220 energy(sigma->0) = -90.51818592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8230978E-01 (-0.1321682E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0484272 magnetization
Broyden mixing:
rms(total) = 0.42288E-01 rms(broyden)= 0.42265E-01
rms(prec ) = 0.83333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
2.3924 1.1099 1.1099 1.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2791.21138517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98645776
PAW double counting = 5759.59831226 -5698.18016083
entropy T*S EENTRO = 0.01985451
eigenvalues EBANDS = -578.43073694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42891801 eV
energy without entropy = -90.44877251 energy(sigma->0) = -90.43553618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4498411E-02 (-0.4747254E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0373173 magnetization
Broyden mixing:
rms(total) = 0.32391E-01 rms(broyden)= 0.32376E-01
rms(prec ) = 0.53932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
2.2774 2.2774 0.9259 1.1305 1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2799.91435323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36024511
PAW double counting = 5797.94987260 -5736.54709113
entropy T*S EENTRO = 0.01921162
eigenvalues EBANDS = -570.08104497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42441960 eV
energy without entropy = -90.44363121 energy(sigma->0) = -90.43082347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4141643E-02 (-0.8040074E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0410098 magnetization
Broyden mixing:
rms(total) = 0.11872E-01 rms(broyden)= 0.11869E-01
rms(prec ) = 0.30475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
2.6627 1.9697 1.0060 1.2281 1.2179 1.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2800.47853382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28551525
PAW double counting = 5739.35214323 -5677.91351170
entropy T*S EENTRO = 0.01889224
eigenvalues EBANDS = -569.48180684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42856124 eV
energy without entropy = -90.44745348 energy(sigma->0) = -90.43485865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3354360E-02 (-0.6523729E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0446579 magnetization
Broyden mixing:
rms(total) = 0.13353E-01 rms(broyden)= 0.13344E-01
rms(prec ) = 0.23216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
2.6080 2.6080 0.9563 1.1279 1.1279 1.0663 1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2802.99823189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36683398
PAW double counting = 5743.00985361 -5681.56150758
entropy T*S EENTRO = 0.01847911
eigenvalues EBANDS = -567.05608323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43191560 eV
energy without entropy = -90.45039471 energy(sigma->0) = -90.43807530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2447759E-02 (-0.1669199E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0425348 magnetization
Broyden mixing:
rms(total) = 0.75926E-02 rms(broyden)= 0.75907E-02
rms(prec ) = 0.14582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
3.2500 2.5810 1.9133 0.9256 1.0862 1.0862 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2803.96809141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36493070
PAW double counting = 5728.35181439 -5666.90237338
entropy T*S EENTRO = 0.01840974
eigenvalues EBANDS = -566.08779380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43436336 eV
energy without entropy = -90.45277310 energy(sigma->0) = -90.44049994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3208907E-02 (-0.1508198E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0411320 magnetization
Broyden mixing:
rms(total) = 0.71832E-02 rms(broyden)= 0.71801E-02
rms(prec ) = 0.10388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
4.3122 2.4209 2.4209 1.1539 1.1539 1.0513 0.8786 0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2805.40138202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40015355
PAW double counting = 5737.10606829 -5675.65657693
entropy T*S EENTRO = 0.01820897
eigenvalues EBANDS = -564.69278453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43757227 eV
energy without entropy = -90.45578124 energy(sigma->0) = -90.44364192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1575679E-02 (-0.2874380E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0403560 magnetization
Broyden mixing:
rms(total) = 0.56489E-02 rms(broyden)= 0.56481E-02
rms(prec ) = 0.79558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
4.8544 2.5015 2.5015 1.0698 1.0698 1.1587 1.1110 1.1110 0.9270 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2805.89814773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41427242
PAW double counting = 5740.21202435 -5678.76455813
entropy T*S EENTRO = 0.01809598
eigenvalues EBANDS = -564.20957524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43914794 eV
energy without entropy = -90.45724392 energy(sigma->0) = -90.44517994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1392924E-02 (-0.1150676E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0426609 magnetization
Broyden mixing:
rms(total) = 0.39404E-02 rms(broyden)= 0.39340E-02
rms(prec ) = 0.54872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8358
5.8932 2.8200 2.5984 1.7755 1.0312 1.0312 1.1144 1.1144 0.9756 0.9756
0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2805.79143270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39796983
PAW double counting = 5733.63470800 -5672.18286902
entropy T*S EENTRO = 0.01808563
eigenvalues EBANDS = -564.30574301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44054087 eV
energy without entropy = -90.45862650 energy(sigma->0) = -90.44656941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8070765E-03 (-0.1462927E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0425610 magnetization
Broyden mixing:
rms(total) = 0.33437E-02 rms(broyden)= 0.33434E-02
rms(prec ) = 0.41624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8643
6.4180 3.0336 2.3309 2.3309 1.0358 1.0358 1.1329 1.1329 1.0254 1.0254
0.9974 0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2805.85254870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39661207
PAW double counting = 5734.64939999 -5673.19861683
entropy T*S EENTRO = 0.01810201
eigenvalues EBANDS = -564.24303688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44134794 eV
energy without entropy = -90.45944996 energy(sigma->0) = -90.44738195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3304904E-03 (-0.8685605E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0424976 magnetization
Broyden mixing:
rms(total) = 0.18362E-02 rms(broyden)= 0.18356E-02
rms(prec ) = 0.23354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9511
7.0338 3.5719 2.5243 2.2548 1.7822 1.0678 1.0678 1.1373 1.1373 1.0089
1.0089 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2805.79733688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39176044
PAW double counting = 5735.10348234 -5673.65190590
entropy T*S EENTRO = 0.01807425
eigenvalues EBANDS = -564.29449310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44167844 eV
energy without entropy = -90.45975269 energy(sigma->0) = -90.44770319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1802945E-03 (-0.9833520E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0416723 magnetization
Broyden mixing:
rms(total) = 0.10191E-02 rms(broyden)= 0.10172E-02
rms(prec ) = 0.12758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
7.2261 4.0192 2.6272 2.1300 1.7814 1.0575 1.0575 1.1102 1.1102 1.1049
1.1049 0.9772 0.8390 0.7797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2805.87543263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39736844
PAW double counting = 5739.46801431 -5678.01772731
entropy T*S EENTRO = 0.01805951
eigenvalues EBANDS = -564.22088145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44185873 eV
energy without entropy = -90.45991824 energy(sigma->0) = -90.44787857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2577191E-04 (-0.8878952E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0417149 magnetization
Broyden mixing:
rms(total) = 0.93724E-03 rms(broyden)= 0.93715E-03
rms(prec ) = 0.11387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9111
7.3620 4.0414 2.5990 2.1194 2.1194 1.0956 1.0956 1.1561 1.1561 1.1962
1.1962 0.9843 0.8861 0.8299 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2805.85949187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39642234
PAW double counting = 5738.75127899 -5677.30082352
entropy T*S EENTRO = 0.01807138
eigenvalues EBANDS = -564.23608223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44188450 eV
energy without entropy = -90.45995589 energy(sigma->0) = -90.44790830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4096407E-04 (-0.8128930E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0417909 magnetization
Broyden mixing:
rms(total) = 0.63999E-03 rms(broyden)= 0.63988E-03
rms(prec ) = 0.80971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9043
7.5164 4.2692 2.6053 2.6053 2.1273 1.0926 1.0926 1.3408 1.0248 1.0248
1.1113 1.1113 0.9241 0.9241 0.8973 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2805.84957596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39619004
PAW double counting = 5737.49775222 -5676.04727982
entropy T*S EENTRO = 0.01808379
eigenvalues EBANDS = -564.24583616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44192547 eV
energy without entropy = -90.46000926 energy(sigma->0) = -90.44795340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1058687E-04 (-0.4634130E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0418476 magnetization
Broyden mixing:
rms(total) = 0.28013E-03 rms(broyden)= 0.27997E-03
rms(prec ) = 0.35342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9155
7.6648 4.6100 2.8808 2.7431 2.0588 1.6039 1.1096 1.1096 1.1053 1.1053
1.1222 1.1222 0.9137 0.9137 0.8850 0.8850 0.7303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2805.83913796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39562137
PAW double counting = 5737.06982031 -5675.61919916
entropy T*S EENTRO = 0.01807531
eigenvalues EBANDS = -564.25585632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44193605 eV
energy without entropy = -90.46001136 energy(sigma->0) = -90.44796116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4364085E-05 (-0.4839742E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0418476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15358921
-Hartree energ DENC = -2805.83280673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39521415
PAW double counting = 5736.92032368 -5675.46955023
entropy T*S EENTRO = 0.01806567
eigenvalues EBANDS = -564.26192735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44194042 eV
energy without entropy = -90.46000609 energy(sigma->0) = -90.44796231
--------------------------------------------------------------------------------------------------------
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 -79.7242 2 -79.7434 3 -79.6601 4 -79.5925 5 -93.1257
6 -93.1313 7 -92.9403 8 -92.9071 9 -39.6654 10 -39.6590
11 -39.6761 12 -39.6559 13 -39.6015 14 -39.5435 15 -39.8149
16 -39.8449 17 -39.9568 18 -43.8702
E-fermi : -5.8239 XC(G=0): -2.6584 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2072 2.00000
2 -24.0187 2.00000
3 -23.6838 2.00000
4 -23.3646 2.00000
5 -14.1350 2.00000
6 -13.3999 2.00000
7 -12.6535 2.00000
8 -11.6159 2.00000
9 -10.6165 2.00000
10 -9.7262 2.00000
11 -9.4801 2.00000
12 -9.2551 2.00000
13 -9.0544 2.00000
14 -8.6124 2.00000
15 -8.4628 2.00000
16 -8.2238 2.00000
17 -7.9508 2.00000
18 -7.7760 2.00000
19 -7.1450 2.00000
20 -6.8919 2.00000
21 -6.7516 2.00000
22 -6.5698 2.00000
23 -6.3311 2.00197
24 -6.2096 2.02002
25 -5.9828 1.97716
26 -0.0236 0.00000
27 0.0360 0.00000
28 0.5303 0.00000
29 0.6625 0.00000
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31 1.0827 0.00000
32 1.3723 0.00000
33 1.4975 0.00000
34 1.6396 0.00000
35 1.6424 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2077 2.00000
2 -24.0193 2.00000
3 -23.6842 2.00000
4 -23.3651 2.00000
5 -14.1352 2.00000
6 -13.4002 2.00000
7 -12.6540 2.00000
8 -11.6162 2.00000
9 -10.6161 2.00000
10 -9.7259 2.00000
11 -9.4827 2.00000
12 -9.2554 2.00000
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14 -8.6127 2.00000
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18 -7.7768 2.00000
19 -7.1473 2.00000
20 -6.8937 2.00000
21 -6.7522 2.00000
22 -6.5709 2.00000
23 -6.3334 2.00187
24 -6.2039 2.02180
25 -5.9885 1.99147
26 0.0081 0.00000
27 0.1282 0.00000
28 0.5803 0.00000
29 0.6695 0.00000
30 0.7713 0.00000
31 0.9275 0.00000
32 1.2335 0.00000
33 1.4306 0.00000
34 1.6283 0.00000
35 1.6946 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2077 2.00000
2 -24.0193 2.00000
3 -23.6842 2.00000
4 -23.3650 2.00000
5 -14.1349 2.00000
6 -13.4001 2.00000
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8 -11.6166 2.00000
9 -10.6145 2.00000
10 -9.7270 2.00000
11 -9.4809 2.00000
12 -9.2558 2.00000
13 -9.0542 2.00000
14 -8.6111 2.00000
15 -8.4664 2.00000
16 -8.2257 2.00000
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19 -7.1441 2.00000
20 -6.8941 2.00000
21 -6.7566 2.00000
22 -6.5691 2.00000
23 -6.3277 2.00213
24 -6.2097 2.01999
25 -5.9782 1.96471
26 -0.0075 0.00000
27 0.0754 0.00000
28 0.5010 0.00000
29 0.6504 0.00000
30 0.9626 0.00000
31 0.9681 0.00000
32 1.0708 0.00000
33 1.4076 0.00000
34 1.5683 0.00000
35 1.7095 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2077 2.00000
2 -24.0193 2.00000
3 -23.6843 2.00000
4 -23.3650 2.00000
5 -14.1353 2.00000
6 -13.3999 2.00000
7 -12.6541 2.00000
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9 -10.6164 2.00000
10 -9.7268 2.00000
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12 -9.2572 2.00000
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20 -6.8903 2.00000
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22 -6.5696 2.00000
23 -6.3334 2.00187
24 -6.2117 2.01937
25 -5.9833 1.97856
26 0.0025 0.00000
27 0.1518 0.00000
28 0.4720 0.00000
29 0.6614 0.00000
30 0.7831 0.00000
31 1.0055 0.00000
32 1.1563 0.00000
33 1.4126 0.00000
34 1.5979 0.00000
35 1.6760 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2077 2.00000
2 -24.0192 2.00000
3 -23.6843 2.00000
4 -23.3650 2.00000
5 -14.1349 2.00000
6 -13.4000 2.00000
7 -12.6550 2.00000
8 -11.6164 2.00000
9 -10.6139 2.00000
10 -9.7263 2.00000
11 -9.4830 2.00000
12 -9.2557 2.00000
13 -9.0534 2.00000
14 -8.6110 2.00000
15 -8.4662 2.00000
16 -8.2250 2.00000
17 -7.9553 2.00000
18 -7.7760 2.00000
19 -7.1459 2.00000
20 -6.8948 2.00000
21 -6.7561 2.00000
22 -6.5693 2.00000
23 -6.3292 2.00205
24 -6.2034 2.02196
25 -5.9829 1.97742
26 0.0254 0.00000
27 0.1299 0.00000
28 0.5798 0.00000
29 0.7214 0.00000
30 0.8450 0.00000
31 1.0307 0.00000
32 1.2008 0.00000
33 1.2661 0.00000
34 1.4569 0.00000
35 1.5372 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2077 2.00000
2 -24.0191 2.00000
3 -23.6842 2.00000
4 -23.3650 2.00000
5 -14.1350 2.00000
6 -13.3997 2.00000
7 -12.6551 2.00000
8 -11.6166 2.00000
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14 -8.6093 2.00000
15 -8.4667 2.00000
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18 -7.7758 2.00000
19 -7.1451 2.00000
20 -6.8913 2.00000
21 -6.7568 2.00000
22 -6.5680 2.00000
23 -6.3295 2.00204
24 -6.2111 2.01955
25 -5.9778 1.96348
26 0.0282 0.00000
27 0.1455 0.00000
28 0.5304 0.00000
29 0.6713 0.00000
30 0.8204 0.00000
31 1.0035 0.00000
32 1.1056 0.00000
33 1.2971 0.00000
34 1.4462 0.00000
35 1.7651 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2075 2.00000
2 -24.0193 2.00000
3 -23.6842 2.00000
4 -23.3651 2.00000
5 -14.1353 2.00000
6 -13.3999 2.00000
7 -12.6542 2.00000
8 -11.6164 2.00000
9 -10.6157 2.00000
10 -9.7260 2.00000
11 -9.4832 2.00000
12 -9.2571 2.00000
13 -9.0519 2.00000
14 -8.6109 2.00000
15 -8.4632 2.00000
16 -8.2246 2.00000
17 -7.9526 2.00000
18 -7.7768 2.00000
19 -7.1485 2.00000
20 -6.8910 2.00000
21 -6.7523 2.00000
22 -6.5698 2.00000
23 -6.3349 2.00180
24 -6.2052 2.02138
25 -5.9880 1.99030
26 0.0196 0.00000
27 0.2285 0.00000
28 0.6149 0.00000
29 0.6611 0.00000
30 0.8031 0.00000
31 0.9910 0.00000
32 1.1814 0.00000
33 1.2661 0.00000
34 1.3876 0.00000
35 1.5769 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2074 2.00000
2 -24.0188 2.00000
3 -23.6837 2.00000
4 -23.3647 2.00000
5 -14.1348 2.00000
6 -13.3995 2.00000
7 -12.6549 2.00000
8 -11.6160 2.00000
9 -10.6132 2.00000
10 -9.7262 2.00000
11 -9.4832 2.00000
12 -9.2572 2.00000
13 -9.0509 2.00000
14 -8.6088 2.00000
15 -8.4660 2.00000
16 -8.2256 2.00000
17 -7.9556 2.00000
18 -7.7754 2.00000
19 -7.1464 2.00000
20 -6.8915 2.00000
21 -6.7560 2.00000
22 -6.5678 2.00000
23 -6.3303 2.00200
24 -6.2041 2.02171
25 -5.9821 1.97535
26 0.0562 0.00000
27 0.1985 0.00000
28 0.5737 0.00000
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30 0.9512 0.00000
31 1.0807 0.00000
32 1.1353 0.00000
33 1.2839 0.00000
34 1.4090 0.00000
35 1.5167 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
13.686 -16.770 -0.036 -0.019 0.002 0.045 0.024 -0.002
-16.770 20.578 0.046 0.024 -0.002 -0.058 -0.031 0.002
-0.036 0.046 -10.250 0.016 -0.039 12.662 -0.022 0.052
-0.019 0.024 0.016 -10.263 0.066 -0.022 12.679 -0.088
0.002 -0.002 -0.039 0.066 -10.351 0.052 -0.088 12.797
0.045 -0.058 12.662 -0.022 0.052 -15.561 0.029 -0.071
0.024 -0.031 -0.022 12.679 -0.088 0.029 -15.583 0.119
-0.002 0.002 0.052 -0.088 12.797 -0.071 0.119 -15.742
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.125 0.066 -0.005 0.050 0.027 -0.002
0.580 0.141 0.116 0.062 -0.005 0.023 0.012 -0.001
0.125 0.116 2.265 -0.032 0.080 0.275 -0.022 0.054
0.066 0.062 -0.032 2.302 -0.133 -0.022 0.294 -0.091
-0.005 -0.005 0.080 -0.133 2.470 0.054 -0.091 0.413
0.050 0.023 0.275 -0.022 0.054 0.038 -0.006 0.015
0.027 0.012 -0.022 0.294 -0.091 -0.006 0.044 -0.026
-0.002 -0.001 0.054 -0.091 0.413 0.015 -0.026 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -8.14166 862.19342 -16.90018 -43.71975 -73.87564 -602.45645
Hartree 718.40250 1316.85965 770.58525 -47.55883 -38.72978 -425.68048
E(xc) -204.12509 -203.61732 -204.40680 0.06745 -0.07301 -0.37106
Local -1283.55512 -2737.89352 -1347.43272 97.97010 108.01373 1012.21738
n-local 17.11255 16.49866 16.03561 0.33828 -0.67657 -0.30444
augment 6.82400 6.77514 8.14032 -0.49502 0.31592 0.65729
Kinetic 743.06943 728.79645 763.36293 -6.65255 4.97522 15.91829
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8803208 -2.8544719 -3.0825307 -0.0503387 -0.0501374 -0.0194740
in kB -4.6147847 -4.5733702 -4.9387608 -0.0806516 -0.0803290 -0.0312007
external PRESSURE = -4.7089719 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
-----------------------------------------------------------------------------------------------
-.271E+02 0.164E+03 0.559E+02 0.277E+02 -.179E+03 -.638E+02 -.589E+00 0.147E+02 0.784E+01 -.817E-04 -.847E-04 0.538E-03
-.531E+02 -.351E+02 0.142E+03 0.485E+02 0.298E+02 -.160E+03 0.458E+01 0.531E+01 0.172E+02 0.360E-03 0.224E-03 0.204E-03
0.130E+02 0.589E+02 -.134E+03 -.550E+00 -.618E+02 0.145E+03 -.124E+02 0.269E+01 -.108E+02 0.717E-04 -.246E-03 0.203E-03
0.103E+03 -.164E+03 0.263E+02 -.136E+03 0.172E+03 -.412E+02 0.338E+02 -.896E+01 0.149E+02 -.690E-03 0.633E-03 0.414E-04
0.107E+03 0.134E+03 0.322E+00 -.110E+03 -.137E+03 -.659E+00 0.280E+01 0.250E+01 0.423E+00 -.247E-03 -.127E-03 0.455E-03
-.156E+03 0.659E+02 0.155E+02 0.160E+03 -.669E+02 -.148E+02 -.376E+01 0.103E+01 -.687E+00 0.602E-03 -.954E-03 0.607E-03
0.851E+02 -.313E+02 -.142E+03 -.865E+02 0.326E+02 0.145E+03 0.137E+01 -.129E+01 -.258E+01 -.824E-04 0.598E-03 -.261E-03
-.208E+02 -.144E+03 0.393E+02 0.201E+02 0.147E+03 -.394E+02 0.659E+00 -.312E+01 0.120E+00 -.105E-03 0.144E-02 0.428E-04
0.821E+01 0.444E+02 -.231E+02 -.817E+01 -.472E+02 0.247E+02 -.400E-01 0.275E+01 -.163E+01 -.441E-04 -.889E-04 0.727E-04
0.441E+02 0.133E+02 0.276E+02 -.466E+02 -.131E+02 -.295E+02 0.248E+01 -.180E+00 0.195E+01 -.601E-04 -.281E-04 0.665E-04
-.322E+02 0.304E+02 0.308E+02 0.337E+02 -.323E+02 -.330E+02 -.150E+01 0.188E+01 0.216E+01 0.746E-04 -.118E-03 -.405E-04
-.418E+02 -.502E+00 -.307E+02 0.436E+02 0.117E+01 0.332E+02 -.185E+01 -.658E+00 -.247E+01 0.755E-04 -.277E-04 0.115E-03
0.482E+02 0.142E+01 -.184E+02 -.514E+02 -.180E+01 0.188E+02 0.315E+01 0.385E+00 -.378E+00 -.498E-04 0.411E-04 0.241E-04
-.102E+02 -.127E+02 -.461E+02 0.117E+02 0.133E+02 0.489E+02 -.146E+01 -.631E+00 -.273E+01 0.313E-05 0.649E-04 0.449E-04
0.290E+02 -.238E+02 0.235E+02 -.319E+02 0.246E+02 -.245E+02 0.290E+01 -.805E+00 0.101E+01 -.845E-05 0.106E-03 -.676E-05
-.279E+02 -.269E+02 0.243E+02 0.301E+02 0.282E+02 -.260E+02 -.219E+01 -.140E+01 0.175E+01 0.288E-05 0.110E-03 -.488E-04
-.173E+02 -.285E+02 -.248E+02 0.177E+02 0.294E+02 0.276E+02 -.383E+00 -.899E+00 -.279E+01 -.234E-04 0.108E-03 0.595E-04
-.712E+02 -.566E+02 0.859E+01 0.786E+02 0.600E+02 -.100E+02 -.736E+01 -.340E+01 0.142E+01 -.520E-03 -.116E-03 0.119E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.996E+01 -.246E+02 0.000E+00 0.568E-13 -.121E-12 0.202E+02 0.996E+01 0.246E+02 -.722E-03 0.153E-02 0.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63510 2.56959 4.78100 0.033148 0.002054 -0.018404
5.56046 4.77070 3.50703 0.010703 0.007407 -0.002302
3.23145 3.74099 6.77366 0.054658 -0.181456 -0.103284
2.69452 6.37810 6.26315 -0.000711 -0.001264 -0.014171
3.27301 2.50666 5.68865 -0.036010 0.070966 0.085566
5.96680 3.37144 4.26442 0.029254 0.031250 -0.015451
2.54647 5.12658 7.33200 -0.032186 0.081289 0.054634
5.39329 6.40542 3.60479 0.011648 -0.009780 0.020538
3.29183 1.22733 6.44309 -0.002054 -0.019757 0.007326
2.10127 2.59356 4.77434 -0.028831 0.000200 -0.000272
6.65388 2.50553 3.27738 -0.000896 -0.028596 -0.024717
6.83687 3.68887 5.43091 0.004538 0.009447 0.034677
1.08250 4.94053 7.50447 0.002279 0.008934 -0.028248
3.23695 5.42783 8.61529 0.006386 0.010011 0.017530
4.03851 6.78763 3.12891 -0.045005 0.018581 -0.033700
6.43624 7.07306 2.77464 0.000972 -0.009528 0.026870
5.54513 6.85220 5.03211 -0.003658 0.003675 -0.020166
3.57657 6.75917 6.11474 -0.004236 0.006568 0.013575
-----------------------------------------------------------------------------------
total drift: 0.021516 -0.001785 0.009795
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4419404166 eV
energy without entropy= -90.4600060862 energy(sigma->0) = -90.44796231
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.220
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.215
4 1.245 2.944 0.010 4.200
5 0.671 0.957 0.308 1.936
6 0.671 0.959 0.310 1.939
7 0.675 0.963 0.302 1.939
8 0.687 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 161.320
User time (sec): 160.452
System time (sec): 0.868
Elapsed time (sec): 161.535
Maximum memory used (kb): 891356.
Average memory used (kb): N/A
Minor page faults: 164330
Major page faults: 0
Voluntary context switches: 2835