iterations/neb0_image01_iter141_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:03:39
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 0.466 0.248 0.476- 6 1.64 5 1.64
2 0.555 0.476 0.359- 6 1.64 8 1.64
3 0.328 0.379 0.666- 5 1.64 7 1.65
4 0.268 0.644 0.626- 18 0.97 7 1.65
5 0.328 0.250 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.334 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.259 0.514 0.729- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.535 0.639 0.368- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.323 0.125 0.644- 5 1.49
10 0.212 0.260 0.470- 5 1.49
11 0.669 0.253 0.326- 6 1.49
12 0.684 0.363 0.547- 6 1.49
13 0.113 0.492 0.750- 7 1.49
14 0.333 0.541 0.856- 7 1.49
15 0.394 0.673 0.331- 8 1.49
16 0.630 0.706 0.275- 8 1.49
17 0.562 0.688 0.507- 8 1.50
18 0.353 0.687 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)
0.466448480 0.248324680 0.475659410
0.554792990 0.476211820 0.358854050
0.328268480 0.378794570 0.665749780
0.267860030 0.643751060 0.626368740
0.327550520 0.250313020 0.563388820
0.598360170 0.333932230 0.428376930
0.259055640 0.514492620 0.728786990
0.534820970 0.639209280 0.367710200
0.323113360 0.125078330 0.643796330
0.211642140 0.259889290 0.469911400
0.669012620 0.252723060 0.325838440
0.683558930 0.362850350 0.547443290
0.113215980 0.492330530 0.749667480
0.332998880 0.540635070 0.855534730
0.394395470 0.672842960 0.331295520
0.630250700 0.706166140 0.274675920
0.561775510 0.688128770 0.507419990
0.352965150 0.686844140 0.610579940
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)
0.46644848 0.24832468 0.47565941
0.55479299 0.47621182 0.35885405
0.32826848 0.37879457 0.66574978
0.26786003 0.64375106 0.62636874
0.32755052 0.25031302 0.56338882
0.59836017 0.33393223 0.42837693
0.25905564 0.51449262 0.72878699
0.53482097 0.63920928 0.36771020
0.32311336 0.12507833 0.64379633
0.21164214 0.25988929 0.46991140
0.66901262 0.25272306 0.32583844
0.68355893 0.36285035 0.54744329
0.11321598 0.49233053 0.74966748
0.33299888 0.54063507 0.85553473
0.39439547 0.67284296 0.33129552
0.63025070 0.70616614 0.27467592
0.56177551 0.68812877 0.50741999
0.35296515 0.68684414 0.61057994
position of ions in cartesian coordinates (Angst):
4.66448480 2.48324680 4.75659410
5.54792990 4.76211820 3.58854050
3.28268480 3.78794570 6.65749780
2.67860030 6.43751060 6.26368740
3.27550520 2.50313020 5.63388820
5.98360170 3.33932230 4.28376930
2.59055640 5.14492620 7.28786990
5.34820970 6.39209280 3.67710200
3.23113360 1.25078330 6.43796330
2.11642140 2.59889290 4.69911400
6.69012620 2.52723060 3.25838440
6.83558930 3.62850350 5.47443290
1.13215980 4.92330530 7.49667480
3.32998880 5.40635070 8.55534730
3.94395470 6.72842960 3.31295520
6.30250700 7.06166140 2.74675920
5.61775510 6.88128770 5.07419990
3.52965150 6.86844140 6.10579940
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4063 (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) : 0.3657185E+03 (-0.1429653E+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 = 850.36280850
-Hartree energ DENC = -2645.28187979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83577898
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00223248
eigenvalues EBANDS = -271.92080893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.71848427 eV
energy without entropy = 365.72071675 energy(sigma->0) = 365.71922843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3624610E+03 (-0.3494614E+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 = 850.36280850
-Hartree energ DENC = -2645.28187979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83577898
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323702
eigenvalues EBANDS = -634.38731328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25744943 eV
energy without entropy = 3.25421241 energy(sigma->0) = 3.25637042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9889090E+02 (-0.9854367E+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 = 850.36280850
-Hartree energ DENC = -2645.28187979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83577898
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02115720
eigenvalues EBANDS = -733.29613077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63344788 eV
energy without entropy = -95.65460508 energy(sigma->0) = -95.64050028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4567354E+01 (-0.4556595E+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 = 850.36280850
-Hartree energ DENC = -2645.28187979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83577898
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02864887
eigenvalues EBANDS = -737.87097603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20080148 eV
energy without entropy = -100.22945034 energy(sigma->0) = -100.21035110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9066979E-01 (-0.9062290E-01)
number of electron 49.9999893 magnetization
augmentation part 2.6738797 magnetization
Broyden mixing:
rms(total) = 0.22178E+01 rms(broyden)= 0.22168E+01
rms(prec ) = 0.27283E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2645.28187979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83577898
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02819505
eigenvalues EBANDS = -737.96119200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29147127 eV
energy without entropy = -100.31966632 energy(sigma->0) = -100.30086962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8618980E+01 (-0.3117770E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1089855 magnetization
Broyden mixing:
rms(total) = 0.11638E+01 rms(broyden)= 0.11634E+01
rms(prec ) = 0.12958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2748.21482666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60091789
PAW double counting = 3098.72168487 -3037.13393259
entropy T*S EENTRO = 0.02119507
eigenvalues EBANDS = -631.66548957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67249129 eV
energy without entropy = -91.69368636 energy(sigma->0) = -91.67955632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7957930E+00 (-0.1823400E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0231159 magnetization
Broyden mixing:
rms(total) = 0.48367E+00 rms(broyden)= 0.48360E+00
rms(prec ) = 0.58898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1406 1.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2774.07105905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67089523
PAW double counting = 4707.09892766 -4645.61727365
entropy T*S EENTRO = 0.01943574
eigenvalues EBANDS = -606.97558394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87669832 eV
energy without entropy = -90.89613406 energy(sigma->0) = -90.88317690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3758173E+00 (-0.5505821E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0460382 magnetization
Broyden mixing:
rms(total) = 0.16741E+00 rms(broyden)= 0.16740E+00
rms(prec ) = 0.22694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2057 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2788.95824274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90898778
PAW double counting = 5419.33112806 -5357.85108736
entropy T*S EENTRO = 0.01831967
eigenvalues EBANDS = -592.94794611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50088101 eV
energy without entropy = -90.51920068 energy(sigma->0) = -90.50698757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8307578E-01 (-0.1349320E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0491933 magnetization
Broyden mixing:
rms(total) = 0.42347E-01 rms(broyden)= 0.42325E-01
rms(prec ) = 0.83543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
2.3867 1.1061 1.1061 1.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2804.84849976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93809922
PAW double counting = 5725.87691517 -5664.45276490
entropy T*S EENTRO = 0.01777836
eigenvalues EBANDS = -577.94729302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41780523 eV
energy without entropy = -90.43558359 energy(sigma->0) = -90.42373135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4791373E-02 (-0.4674397E-02)
number of electron 49.9999911 magnetization
augmentation part 2.0381761 magnetization
Broyden mixing:
rms(total) = 0.31878E-01 rms(broyden)= 0.31864E-01
rms(prec ) = 0.53357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
2.2868 2.2868 0.9167 1.1215 1.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2813.60079327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30905909
PAW double counting = 5760.89587827 -5699.48657980
entropy T*S EENTRO = 0.01736819
eigenvalues EBANDS = -569.54590603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41301385 eV
energy without entropy = -90.43038205 energy(sigma->0) = -90.41880325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3916392E-02 (-0.7046228E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0409163 magnetization
Broyden mixing:
rms(total) = 0.12942E-01 rms(broyden)= 0.12941E-01
rms(prec ) = 0.31186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5523
2.6754 1.9341 1.0169 1.2125 1.2373 1.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2814.32967734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24720274
PAW double counting = 5706.64644200 -5645.20371274
entropy T*S EENTRO = 0.01718265
eigenvalues EBANDS = -568.79232725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41693025 eV
energy without entropy = -90.43411290 energy(sigma->0) = -90.42265780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3608280E-02 (-0.7086334E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0454169 magnetization
Broyden mixing:
rms(total) = 0.13394E-01 rms(broyden)= 0.13384E-01
rms(prec ) = 0.23155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
2.6203 2.5886 0.9533 1.1221 1.1221 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2816.73557083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31928598
PAW double counting = 5706.07854077 -5644.62312167
entropy T*S EENTRO = 0.01692415
eigenvalues EBANDS = -566.47455663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42053853 eV
energy without entropy = -90.43746267 energy(sigma->0) = -90.42617991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2469685E-02 (-0.1678001E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0436164 magnetization
Broyden mixing:
rms(total) = 0.74713E-02 rms(broyden)= 0.74697E-02
rms(prec ) = 0.14468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6380
3.2855 2.5721 1.9580 0.9249 1.0851 1.0851 1.0968 1.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2817.63719131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31199338
PAW double counting = 5689.79781845 -5628.34150385
entropy T*S EENTRO = 0.01691090
eigenvalues EBANDS = -565.56899549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42300821 eV
energy without entropy = -90.43991911 energy(sigma->0) = -90.42864518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3016770E-02 (-0.1429303E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0421892 magnetization
Broyden mixing:
rms(total) = 0.65543E-02 rms(broyden)= 0.65510E-02
rms(prec ) = 0.98610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
4.3671 2.4553 2.3774 1.1441 1.1441 1.0669 0.8910 0.9622 0.9622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2819.04004281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34575658
PAW double counting = 5698.65170307 -5637.19594973
entropy T*S EENTRO = 0.01679427
eigenvalues EBANDS = -564.20224606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42602498 eV
energy without entropy = -90.44281926 energy(sigma->0) = -90.43162307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1810010E-02 (-0.3510814E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0411855 magnetization
Broyden mixing:
rms(total) = 0.52640E-02 rms(broyden)= 0.52629E-02
rms(prec ) = 0.75066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
4.9505 2.6007 2.4185 1.0692 1.0692 1.2918 1.0606 1.0606 0.9475 0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2819.57878997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36143863
PAW double counting = 5703.42791569 -5641.97476183
entropy T*S EENTRO = 0.01671459
eigenvalues EBANDS = -563.67831179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42783499 eV
energy without entropy = -90.44454958 energy(sigma->0) = -90.43340652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1360634E-02 (-0.1010047E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0434510 magnetization
Broyden mixing:
rms(total) = 0.37928E-02 rms(broyden)= 0.37873E-02
rms(prec ) = 0.52723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8610
5.9716 2.9778 2.5839 1.8048 1.0119 1.0119 1.1248 1.1248 1.0218 0.9810
0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2819.48184649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34560245
PAW double counting = 5697.16408385 -5635.70603278
entropy T*S EENTRO = 0.01669853
eigenvalues EBANDS = -563.76566089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42919563 eV
energy without entropy = -90.44589416 energy(sigma->0) = -90.43476180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7993036E-03 (-0.1407547E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0434095 magnetization
Broyden mixing:
rms(total) = 0.31027E-02 rms(broyden)= 0.31025E-02
rms(prec ) = 0.38805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8587
6.4212 3.0132 2.3218 2.3218 1.0247 1.0247 1.1374 1.1374 1.0206 1.0206
0.9894 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2819.54764701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34455008
PAW double counting = 5698.53500709 -5637.07756498
entropy T*S EENTRO = 0.01671149
eigenvalues EBANDS = -563.69901129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42999493 eV
energy without entropy = -90.44670641 energy(sigma->0) = -90.43556542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2716068E-03 (-0.9541925E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0432016 magnetization
Broyden mixing:
rms(total) = 0.13388E-02 rms(broyden)= 0.13377E-02
rms(prec ) = 0.17455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9310
6.9328 3.4652 2.4378 2.4378 1.6523 1.0534 1.0534 1.1460 1.1460 1.0136
1.0136 0.8757 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2819.50028390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34096879
PAW double counting = 5698.93024281 -5637.47231585
entropy T*S EENTRO = 0.01669849
eigenvalues EBANDS = -563.74353657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43026654 eV
energy without entropy = -90.44696502 energy(sigma->0) = -90.43583270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1771649E-03 (-0.5353262E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0426166 magnetization
Broyden mixing:
rms(total) = 0.71238E-03 rms(broyden)= 0.71114E-03
rms(prec ) = 0.90395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9236
7.2230 4.0126 2.6442 2.2225 1.7476 1.0328 1.0328 1.1111 1.1111 1.0888
1.0888 0.9678 0.8235 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2819.54750061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34440073
PAW double counting = 5701.92555595 -5640.46852301
entropy T*S EENTRO = 0.01668298
eigenvalues EBANDS = -563.69901943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43044370 eV
energy without entropy = -90.44712668 energy(sigma->0) = -90.43600469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3002071E-04 (-0.5102066E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0425865 magnetization
Broyden mixing:
rms(total) = 0.85168E-03 rms(broyden)= 0.85155E-03
rms(prec ) = 0.10380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9213
7.4984 4.0535 2.6099 2.0745 2.0745 1.0747 1.0747 1.1868 1.1868 1.1933
1.1933 1.0110 0.8733 0.8572 0.8572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2819.54874839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34447113
PAW double counting = 5701.78758001 -5640.33062540
entropy T*S EENTRO = 0.01669245
eigenvalues EBANDS = -563.69780322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43047372 eV
energy without entropy = -90.44716617 energy(sigma->0) = -90.43603787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3874367E-04 (-0.6853209E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0426154 magnetization
Broyden mixing:
rms(total) = 0.63447E-03 rms(broyden)= 0.63439E-03
rms(prec ) = 0.80471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9373
7.5891 4.3937 2.7346 2.7346 2.1711 1.4013 1.0540 1.0540 1.0824 1.0824
1.1163 1.1163 0.8847 0.8847 0.9035 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2819.54339775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34453909
PAW double counting = 5700.70361645 -5639.24674114
entropy T*S EENTRO = 0.01670128
eigenvalues EBANDS = -563.70319010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43051247 eV
energy without entropy = -90.44721375 energy(sigma->0) = -90.43607956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1384293E-04 (-0.5152224E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0426888 magnetization
Broyden mixing:
rms(total) = 0.29063E-03 rms(broyden)= 0.29046E-03
rms(prec ) = 0.36535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9215
7.6347 4.6195 2.7733 2.7733 2.1318 1.6326 1.1080 1.1080 1.0639 1.0639
1.1202 1.1202 0.9776 0.9776 0.8894 0.8894 0.7825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2819.52873313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34377612
PAW double counting = 5700.14401885 -5638.68694343
entropy T*S EENTRO = 0.01669453
eigenvalues EBANDS = -563.71729894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43052631 eV
energy without entropy = -90.44722084 energy(sigma->0) = -90.43609115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2133025E-05 (-0.3983792E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0426888 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.36280850
-Hartree energ DENC = -2819.52265614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34333843
PAW double counting = 5700.13391877 -5638.67672884
entropy T*S EENTRO = 0.01668845
eigenvalues EBANDS = -563.72304880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43052844 eV
energy without entropy = -90.44721689 energy(sigma->0) = -90.43609126
--------------------------------------------------------------------------------------------------------
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 -79.6769 2 -79.7334 3 -79.6494 4 -79.6196 5 -93.1274
6 -93.1308 7 -92.9787 8 -92.8918 9 -39.6544 10 -39.6501
11 -39.6633 12 -39.6384 13 -39.6154 14 -39.5564 15 -39.7935
16 -39.8140 17 -39.9230 18 -43.9634
E-fermi : -5.8008 XC(G=0): -2.6576 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2024 2.00000
2 -24.0186 2.00000
3 -23.6744 2.00000
4 -23.3324 2.00000
5 -14.0982 2.00000
6 -13.4323 2.00000
7 -12.6547 2.00000
8 -11.6094 2.00000
9 -10.5917 2.00000
10 -9.7386 2.00000
11 -9.4505 2.00000
12 -9.2584 2.00000
13 -9.0189 2.00000
14 -8.5947 2.00000
15 -8.4586 2.00000
16 -8.2204 2.00000
17 -7.9214 2.00000
18 -7.7422 2.00000
19 -7.1217 2.00000
20 -6.9153 2.00000
21 -6.7362 2.00000
22 -6.5639 2.00000
23 -6.3302 2.00117
24 -6.2027 2.01549
25 -5.9622 1.98383
26 -0.0137 0.00000
27 0.0390 0.00000
28 0.5361 0.00000
29 0.6481 0.00000
30 0.7180 0.00000
31 1.0960 0.00000
32 1.3700 0.00000
33 1.4877 0.00000
34 1.6258 0.00000
35 1.6527 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0192 2.00000
3 -23.6748 2.00000
4 -23.3328 2.00000
5 -14.0984 2.00000
6 -13.4326 2.00000
7 -12.6553 2.00000
8 -11.6097 2.00000
9 -10.5913 2.00000
10 -9.7384 2.00000
11 -9.4530 2.00000
12 -9.2589 2.00000
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14 -8.5952 2.00000
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16 -8.2202 2.00000
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18 -7.7429 2.00000
19 -7.1241 2.00000
20 -6.9171 2.00000
21 -6.7368 2.00000
22 -6.5647 2.00000
23 -6.3325 2.00111
24 -6.1976 2.01681
25 -5.9671 1.99545
26 0.0095 0.00000
27 0.1552 0.00000
28 0.5740 0.00000
29 0.6633 0.00000
30 0.7593 0.00000
31 0.9208 0.00000
32 1.2461 0.00000
33 1.4246 0.00000
34 1.6297 0.00000
35 1.6874 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0192 2.00000
3 -23.6748 2.00000
4 -23.3328 2.00000
5 -14.0980 2.00000
6 -13.4324 2.00000
7 -12.6564 2.00000
8 -11.6100 2.00000
9 -10.5895 2.00000
10 -9.7393 2.00000
11 -9.4511 2.00000
12 -9.2596 2.00000
13 -9.0186 2.00000
14 -8.5938 2.00000
15 -8.4623 2.00000
16 -8.2224 2.00000
17 -7.9253 2.00000
18 -7.7422 2.00000
19 -7.1210 2.00000
20 -6.9171 2.00000
21 -6.7396 2.00000
22 -6.5637 2.00000
23 -6.3266 2.00127
24 -6.2033 2.01534
25 -5.9573 1.97085
26 0.0092 0.00000
27 0.0537 0.00000
28 0.4927 0.00000
29 0.6608 0.00000
30 0.9468 0.00000
31 0.9731 0.00000
32 1.0897 0.00000
33 1.4332 0.00000
34 1.5524 0.00000
35 1.6962 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2030 2.00000
2 -24.0192 2.00000
3 -23.6748 2.00000
4 -23.3328 2.00000
5 -14.0985 2.00000
6 -13.4323 2.00000
7 -12.6552 2.00000
8 -11.6101 2.00000
9 -10.5915 2.00000
10 -9.7392 2.00000
11 -9.4518 2.00000
12 -9.2598 2.00000
13 -9.0176 2.00000
14 -8.5938 2.00000
15 -8.4592 2.00000
16 -8.2218 2.00000
17 -7.9226 2.00000
18 -7.7428 2.00000
19 -7.1231 2.00000
20 -6.9142 2.00000
21 -6.7370 2.00000
22 -6.5639 2.00000
23 -6.3322 2.00111
24 -6.2045 2.01504
25 -5.9631 1.98603
26 0.0068 0.00000
27 0.1682 0.00000
28 0.4616 0.00000
29 0.6849 0.00000
30 0.7755 0.00000
31 0.9986 0.00000
32 1.1859 0.00000
33 1.4120 0.00000
34 1.5671 0.00000
35 1.6690 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0192 2.00000
3 -23.6748 2.00000
4 -23.3327 2.00000
5 -14.0980 2.00000
6 -13.4324 2.00000
7 -12.6565 2.00000
8 -11.6098 2.00000
9 -10.5888 2.00000
10 -9.7386 2.00000
11 -9.4532 2.00000
12 -9.2597 2.00000
13 -9.0180 2.00000
14 -8.5937 2.00000
15 -8.4620 2.00000
16 -8.2216 2.00000
17 -7.9257 2.00000
18 -7.7422 2.00000
19 -7.1229 2.00000
20 -6.9179 2.00000
21 -6.7392 2.00000
22 -6.5639 2.00000
23 -6.3282 2.00123
24 -6.1974 2.01688
25 -5.9613 1.98157
26 0.0275 0.00000
27 0.1332 0.00000
28 0.5825 0.00000
29 0.7092 0.00000
30 0.8401 0.00000
31 1.0213 0.00000
32 1.1950 0.00000
33 1.2650 0.00000
34 1.4869 0.00000
35 1.5394 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2029 2.00000
2 -24.0191 2.00000
3 -23.6747 2.00000
4 -23.3329 2.00000
5 -14.0982 2.00000
6 -13.4320 2.00000
7 -12.6567 2.00000
8 -11.6101 2.00000
9 -10.5891 2.00000
10 -9.7395 2.00000
11 -9.4519 2.00000
12 -9.2607 2.00000
13 -9.0169 2.00000
14 -8.5923 2.00000
15 -8.4626 2.00000
16 -8.2233 2.00000
17 -7.9258 2.00000
18 -7.7423 2.00000
19 -7.1216 2.00000
20 -6.9152 2.00000
21 -6.7396 2.00000
22 -6.5630 2.00000
23 -6.3279 2.00124
24 -6.2042 2.01511
25 -5.9570 1.97014
26 0.0484 0.00000
27 0.1270 0.00000
28 0.5044 0.00000
29 0.6921 0.00000
30 0.8235 0.00000
31 1.0141 0.00000
32 1.1232 0.00000
33 1.2966 0.00000
34 1.4605 0.00000
35 1.7331 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2028 2.00000
2 -24.0192 2.00000
3 -23.6747 2.00000
4 -23.3329 2.00000
5 -14.0985 2.00000
6 -13.4323 2.00000
7 -12.6554 2.00000
8 -11.6099 2.00000
9 -10.5908 2.00000
10 -9.7385 2.00000
11 -9.4537 2.00000
12 -9.2600 2.00000
13 -9.0171 2.00000
14 -8.5936 2.00000
15 -8.4588 2.00000
16 -8.2210 2.00000
17 -7.9231 2.00000
18 -7.7429 2.00000
19 -7.1249 2.00000
20 -6.9152 2.00000
21 -6.7366 2.00000
22 -6.5642 2.00000
23 -6.3338 2.00107
24 -6.1986 2.01656
25 -5.9669 1.99509
26 0.0208 0.00000
27 0.2564 0.00000
28 0.6055 0.00000
29 0.6675 0.00000
30 0.8087 0.00000
31 0.9761 0.00000
32 1.1944 0.00000
33 1.2643 0.00000
34 1.4053 0.00000
35 1.5583 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2025 2.00000
2 -24.0188 2.00000
3 -23.6743 2.00000
4 -23.3324 2.00000
5 -14.0980 2.00000
6 -13.4319 2.00000
7 -12.6564 2.00000
8 -11.6095 2.00000
9 -10.5882 2.00000
10 -9.7385 2.00000
11 -9.4535 2.00000
12 -9.2604 2.00000
13 -9.0159 2.00000
14 -8.5916 2.00000
15 -8.4617 2.00000
16 -8.2221 2.00000
17 -7.9259 2.00000
18 -7.7418 2.00000
19 -7.1230 2.00000
20 -6.9154 2.00000
21 -6.7387 2.00000
22 -6.5631 2.00000
23 -6.3288 2.00121
24 -6.1978 2.01677
25 -5.9606 1.97961
26 0.0636 0.00000
27 0.1983 0.00000
28 0.5749 0.00000
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30 0.9372 0.00000
31 1.0878 0.00000
32 1.1499 0.00000
33 1.2857 0.00000
34 1.4493 0.00000
35 1.5443 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
13.678 -16.759 -0.042 -0.019 0.003 0.053 0.024 -0.004
-16.759 20.564 0.053 0.025 -0.004 -0.067 -0.031 0.006
-0.042 0.053 -10.245 0.013 -0.037 12.655 -0.018 0.050
-0.019 0.025 0.013 -10.250 0.063 -0.018 12.661 -0.084
0.003 -0.004 -0.037 0.063 -10.343 0.050 -0.084 12.786
0.053 -0.067 12.655 -0.018 0.050 -15.550 0.024 -0.067
0.024 -0.031 -0.018 12.661 -0.084 0.024 -15.559 0.113
-0.004 0.006 0.050 -0.084 12.786 -0.067 0.113 -15.727
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.146 0.067 -0.011 0.059 0.027 -0.004
0.574 0.140 0.136 0.063 -0.011 0.027 0.012 -0.002
0.146 0.136 2.266 -0.025 0.074 0.278 -0.018 0.051
0.067 0.063 -0.025 2.292 -0.125 -0.018 0.288 -0.086
-0.011 -0.011 0.074 -0.125 2.463 0.051 -0.086 0.413
0.059 0.027 0.278 -0.018 0.051 0.038 -0.005 0.015
0.027 0.012 -0.018 0.288 -0.086 -0.005 0.042 -0.024
-0.004 -0.002 0.051 -0.086 0.413 0.015 -0.024 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 3.48414 924.98152 -78.10485 -56.29326 -48.81035 -596.16221
Hartree 729.59355 1362.70490 727.23753 -56.31608 -23.16829 -425.07987
E(xc) -204.05837 -203.48291 -204.37306 0.05378 -0.04498 -0.35680
Local -1307.16072 -2843.73537 -1244.54736 119.46352 68.10732 1006.05631
n-local 16.94316 16.29021 15.83072 0.50685 -0.69184 -0.22667
augment 6.89602 6.65976 8.24241 -0.53936 0.29590 0.62977
Kinetic 743.54144 725.77161 764.88641 -6.83076 4.22342 15.03263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2277340 -3.2772080 -3.2951524 0.0446990 -0.0888175 -0.1068373
in kB -5.1714022 -5.2506683 -5.2794184 0.0716158 -0.1423014 -0.1711723
external PRESSURE = -5.2338297 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
-----------------------------------------------------------------------------------------------
-.303E+02 0.176E+03 0.578E+02 0.317E+02 -.193E+03 -.657E+02 -.142E+01 0.171E+02 0.791E+01 -.284E-03 -.392E-03 0.339E-03
-.564E+02 -.390E+02 0.139E+03 0.520E+02 0.342E+02 -.154E+03 0.451E+01 0.481E+01 0.158E+02 0.265E-03 0.132E-03 -.403E-03
0.130E+02 0.500E+02 -.126E+03 0.539E+00 -.510E+02 0.134E+03 -.136E+02 0.947E+00 -.843E+01 -.271E-03 -.267E-03 0.150E-03
0.107E+03 -.161E+03 0.193E+02 -.142E+03 0.169E+03 -.329E+02 0.343E+02 -.761E+01 0.136E+02 -.938E-03 0.719E-03 0.177E-03
0.113E+03 0.133E+03 -.346E+00 -.116E+03 -.135E+03 0.144E+00 0.276E+01 0.222E+01 0.234E+00 -.422E-03 -.361E-03 0.297E-03
-.159E+03 0.647E+02 0.172E+02 0.163E+03 -.657E+02 -.165E+02 -.359E+01 0.960E+00 -.706E+00 0.570E-03 -.579E-03 0.273E-03
0.817E+02 -.258E+02 -.145E+03 -.830E+02 0.270E+02 0.147E+03 0.133E+01 -.131E+01 -.283E+01 -.259E-03 0.777E-03 -.124E-03
-.200E+02 -.145E+03 0.410E+02 0.193E+02 0.148E+03 -.412E+02 0.661E+00 -.311E+01 0.154E+00 -.109E-03 0.101E-02 -.539E-04
0.104E+02 0.432E+02 -.244E+02 -.105E+02 -.458E+02 0.261E+02 0.924E-01 0.267E+01 -.172E+01 -.586E-04 -.774E-04 0.493E-04
0.440E+02 0.128E+02 0.281E+02 -.464E+02 -.126E+02 -.300E+02 0.244E+01 -.199E+00 0.198E+01 -.432E-04 -.399E-04 0.716E-04
-.328E+02 0.286E+02 0.319E+02 0.343E+02 -.303E+02 -.341E+02 -.152E+01 0.175E+01 0.222E+01 0.711E-04 -.928E-04 -.557E-04
-.417E+02 0.254E+00 -.313E+02 0.435E+02 0.330E+00 0.337E+02 -.179E+01 -.600E+00 -.250E+01 0.876E-04 -.154E-04 0.912E-04
0.478E+02 0.270E+01 -.197E+02 -.508E+02 -.314E+01 0.201E+02 0.311E+01 0.456E+00 -.449E+00 -.242E-04 0.413E-04 0.222E-04
-.118E+02 -.114E+02 -.464E+02 0.134E+02 0.119E+02 0.491E+02 -.156E+01 -.537E+00 -.268E+01 -.168E-04 0.604E-04 0.489E-04
0.299E+02 -.232E+02 0.229E+02 -.329E+02 0.239E+02 -.237E+02 0.298E+01 -.695E+00 0.769E+00 -.920E-05 0.863E-04 -.130E-04
-.258E+02 -.269E+02 0.268E+02 0.278E+02 0.283E+02 -.288E+02 -.200E+01 -.140E+01 0.195E+01 -.441E-05 0.839E-04 -.477E-04
-.197E+02 -.286E+02 -.247E+02 0.202E+02 0.296E+02 0.274E+02 -.615E+00 -.980E+00 -.273E+01 -.225E-04 0.966E-04 0.465E-04
-.687E+02 -.612E+02 0.918E+01 0.762E+02 0.652E+02 -.107E+02 -.727E+01 -.392E+01 0.153E+01 -.504E-03 -.130E-03 0.126E-03
-----------------------------------------------------------------------------------------------
-.188E+02 -.105E+02 -.242E+02 -.142E-13 0.128E-12 -.675E-13 0.188E+02 0.105E+02 0.242E+02 -.197E-02 0.105E-02 0.995E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66448 2.48325 4.75659 -0.010300 0.012583 -0.017796
5.54793 4.76212 3.58854 0.025102 -0.043361 0.011868
3.28268 3.78795 6.65750 -0.049450 -0.019996 -0.024457
2.67860 6.43751 6.26369 -0.239113 -0.108108 0.027687
3.27551 2.50313 5.63389 0.018265 0.058582 0.031894
5.98360 3.33932 4.28377 -0.009185 0.020609 -0.006164
2.59056 5.14493 7.28787 0.035567 -0.054903 0.027156
5.34821 6.39209 3.67710 0.020162 0.004362 -0.002329
3.23113 1.25078 6.43796 -0.001857 0.025774 -0.025532
2.11642 2.59889 4.69911 0.030236 -0.005887 0.022625
6.69013 2.52723 3.25838 -0.017557 0.018517 0.043238
6.83559 3.62850 5.47443 -0.001392 -0.016952 -0.025390
1.13216 4.92331 7.49667 0.076417 0.020794 -0.021116
3.32999 5.40635 8.55535 -0.041169 0.024164 -0.009382
3.94395 6.72843 3.31296 0.006184 0.024540 -0.017842
6.30251 7.06166 2.74676 -0.019029 -0.003995 0.020871
5.61776 6.88129 5.07420 -0.033903 -0.028217 -0.038907
3.52965 6.86844 6.10580 0.211021 0.071492 0.003577
-----------------------------------------------------------------------------------
total drift: 0.006280 0.008483 0.015694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4305284414 eV
energy without entropy= -90.4472168928 energy(sigma->0) = -90.43609126
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.215
2 1.233 2.977 0.005 4.214
3 1.235 2.975 0.004 4.214
4 1.245 2.949 0.010 4.204
5 0.671 0.954 0.306 1.931
6 0.670 0.955 0.307 1.932
7 0.673 0.958 0.299 1.931
8 0.686 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.536
User time (sec): 160.108
System time (sec): 1.428
Elapsed time (sec): 161.820
Maximum memory used (kb): 889272.
Average memory used (kb): N/A
Minor page faults: 179555
Major page faults: 0
Voluntary context switches: 5220