./iterations/neb0_image01_iter200_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 05:49:25
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 0.256 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.324 0.375 0.675- 5 1.64 7 1.65
4 0.269 0.639 0.627- 18 0.97 7 1.65
5 0.327 0.251 0.568- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.539 0.640 0.361- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.328 0.124 0.644- 5 1.48
10 0.210 0.259 0.476- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.368 0.543- 6 1.49
13 0.109 0.494 0.751- 7 1.48
14 0.324 0.542 0.861- 7 1.49
15 0.403 0.679 0.315- 8 1.49
16 0.642 0.707 0.277- 8 1.49
17 0.555 0.685 0.504- 8 1.50
18 0.357 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)
0.464037020 0.256199390 0.477617620
0.556380160 0.476853330 0.351410550
0.323796650 0.374671920 0.675479280
0.268926970 0.638766970 0.626979150
0.327328360 0.251245590 0.568276310
0.597029390 0.336855640 0.426606050
0.255048200 0.512940470 0.733334920
0.538975950 0.640222860 0.361164840
0.328327600 0.123620580 0.644141410
0.210438070 0.259312900 0.476428400
0.665850740 0.250390430 0.327920070
0.683836240 0.368025770 0.543469280
0.108993090 0.494139920 0.750817860
0.324437380 0.541986800 0.861463950
0.402648280 0.678582400 0.314752400
0.641723660 0.707327950 0.276966020
0.555229480 0.684974030 0.503577880
0.357078680 0.676400900 0.610651910
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)
0.46403702 0.25619939 0.47761762
0.55638016 0.47685333 0.35141055
0.32379665 0.37467192 0.67547928
0.26892697 0.63876697 0.62697915
0.32732836 0.25124559 0.56827631
0.59702939 0.33685564 0.42660605
0.25504820 0.51294047 0.73333492
0.53897595 0.64022286 0.36116484
0.32832760 0.12362058 0.64414141
0.21043807 0.25931290 0.47642840
0.66585074 0.25039043 0.32792007
0.68383624 0.36802577 0.54346928
0.10899309 0.49413992 0.75081786
0.32443738 0.54198680 0.86146395
0.40264828 0.67858240 0.31475240
0.64172366 0.70732795 0.27696602
0.55522948 0.68497403 0.50357788
0.35707868 0.67640090 0.61065191
position of ions in cartesian coordinates (Angst):
4.64037020 2.56199390 4.77617620
5.56380160 4.76853330 3.51410550
3.23796650 3.74671920 6.75479280
2.68926970 6.38766970 6.26979150
3.27328360 2.51245590 5.68276310
5.97029390 3.36855640 4.26606050
2.55048200 5.12940470 7.33334920
5.38975950 6.40222860 3.61164840
3.28327600 1.23620580 6.44141410
2.10438070 2.59312900 4.76428400
6.65850740 2.50390430 3.27920070
6.83836240 3.68025770 5.43469280
1.08993090 4.94139920 7.50817860
3.24437380 5.41986800 8.61463950
4.02648280 6.78582400 3.14752400
6.41723660 7.07327950 2.76966020
5.55229480 6.84974030 5.03577880
3.57078680 6.76400900 6.10651910
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4068 (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) : 0.3658563E+03 (-0.1430056E+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 = 839.01494520
-Hartree energ DENC = -2633.17461710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86810874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00120602
eigenvalues EBANDS = -272.57813539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.85632546 eV
energy without entropy = 365.85511945 energy(sigma->0) = 365.85592346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3626109E+03 (-0.3496100E+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 = 839.01494520
-Hartree energ DENC = -2633.17461710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86810874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00198643
eigenvalues EBANDS = -635.18984345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24539780 eV
energy without entropy = 3.24341138 energy(sigma->0) = 3.24473566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9873590E+02 (-0.9839167E+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 = 839.01494520
-Hartree energ DENC = -2633.17461710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86810874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02073569
eigenvalues EBANDS = -733.94449348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49050296 eV
energy without entropy = -95.51123865 energy(sigma->0) = -95.49741486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4746793E+01 (-0.4735143E+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 = 839.01494520
-Hartree energ DENC = -2633.17461710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86810874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03062997
eigenvalues EBANDS = -738.70118117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23729637 eV
energy without entropy = -100.26792634 energy(sigma->0) = -100.24750636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9516461E-01 (-0.9511320E-01)
number of electron 49.9999898 magnetization
augmentation part 2.6720056 magnetization
Broyden mixing:
rms(total) = 0.22247E+01 rms(broyden)= 0.22237E+01
rms(prec ) = 0.27344E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2633.17461710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86810874
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03018615
eigenvalues EBANDS = -738.79590197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33246099 eV
energy without entropy = -100.36264714 energy(sigma->0) = -100.34252304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8636639E+01 (-0.3091404E+01)
number of electron 49.9999912 magnetization
augmentation part 2.1092793 magnetization
Broyden mixing:
rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2736.11728372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64331459
PAW double counting = 3109.71766489 -3048.13310713
entropy T*S EENTRO = 0.02360309
eigenvalues EBANDS = -632.48010992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69582179 eV
energy without entropy = -91.71942488 energy(sigma->0) = -91.70368948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8095497E+00 (-0.1829649E+00)
number of electron 49.9999914 magnetization
augmentation part 2.0223503 magnetization
Broyden mixing:
rms(total) = 0.48417E+00 rms(broyden)= 0.48410E+00
rms(prec ) = 0.58919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
1.1404 1.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2762.31581630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74170314
PAW double counting = 4741.27853260 -4679.80646655
entropy T*S EENTRO = 0.02103783
eigenvalues EBANDS = -607.45535926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88627213 eV
energy without entropy = -90.90730997 energy(sigma->0) = -90.89328474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3766033E+00 (-0.5540490E-01)
number of electron 49.9999914 magnetization
augmentation part 2.0453683 magnetization
Broyden mixing:
rms(total) = 0.16690E+00 rms(broyden)= 0.16688E+00
rms(prec ) = 0.22600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2035 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2777.18823659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98321679
PAW double counting = 5462.87719016 -5401.40734481
entropy T*S EENTRO = 0.01879352
eigenvalues EBANDS = -593.44338427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50966881 eV
energy without entropy = -90.52846233 energy(sigma->0) = -90.51593332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8221819E-01 (-0.1331709E-01)
number of electron 49.9999914 magnetization
augmentation part 2.0488047 magnetization
Broyden mixing:
rms(total) = 0.42272E-01 rms(broyden)= 0.42249E-01
rms(prec ) = 0.83319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
2.3875 1.1102 1.1102 1.5222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2792.95608682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00709374
PAW double counting = 5770.45089739 -5709.03660576
entropy T*S EENTRO = 0.01774747
eigenvalues EBANDS = -578.56059304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42745062 eV
energy without entropy = -90.44519810 energy(sigma->0) = -90.43336645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4555864E-02 (-0.4691167E-02)
number of electron 49.9999914 magnetization
augmentation part 2.0376628 magnetization
Broyden mixing:
rms(total) = 0.32119E-01 rms(broyden)= 0.32104E-01
rms(prec ) = 0.53625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5541
2.2939 2.2939 0.9236 1.1295 1.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2801.67786605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38029274
PAW double counting = 5808.45006398 -5747.05092354
entropy T*S EENTRO = 0.01707916
eigenvalues EBANDS = -570.19163744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42289476 eV
energy without entropy = -90.43997391 energy(sigma->0) = -90.42858781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4061742E-02 (-0.7686332E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0410142 magnetization
Broyden mixing:
rms(total) = 0.12279E-01 rms(broyden)= 0.12276E-01
rms(prec ) = 0.30548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
2.6637 1.9500 1.0044 1.2406 1.2265 1.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2802.35230818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31179127
PAW double counting = 5751.28150349 -5689.84707864
entropy T*S EENTRO = 0.01676877
eigenvalues EBANDS = -569.48772962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42695650 eV
energy without entropy = -90.44372527 energy(sigma->0) = -90.43254609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3417288E-02 (-0.6501414E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0449138 magnetization
Broyden mixing:
rms(total) = 0.13096E-01 rms(broyden)= 0.13087E-01
rms(prec ) = 0.22946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
2.6427 2.5591 0.9483 1.1225 1.1225 1.0836 1.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2804.78699681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38893572
PAW double counting = 5753.66585152 -5692.22098287
entropy T*S EENTRO = 0.01638957
eigenvalues EBANDS = -567.14366731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43037379 eV
energy without entropy = -90.44676335 energy(sigma->0) = -90.43583698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2414915E-02 (-0.1587534E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0430021 magnetization
Broyden mixing:
rms(total) = 0.74177E-02 rms(broyden)= 0.74161E-02
rms(prec ) = 0.14468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
3.2452 2.5647 1.9622 0.9275 1.0886 1.0886 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2805.72309661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38533834
PAW double counting = 5738.72157320 -5677.27566443
entropy T*S EENTRO = 0.01632821
eigenvalues EBANDS = -566.20736381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43278870 eV
energy without entropy = -90.44911691 energy(sigma->0) = -90.43823144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3175206E-02 (-0.1431175E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0416570 magnetization
Broyden mixing:
rms(total) = 0.65987E-02 rms(broyden)= 0.65955E-02
rms(prec ) = 0.98214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
4.3687 2.4195 2.4195 1.1498 1.1498 1.0577 0.8842 0.9579 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2807.13951427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41877594
PAW double counting = 5747.07200450 -5685.62606223
entropy T*S EENTRO = 0.01616082
eigenvalues EBANDS = -564.82742507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43596391 eV
energy without entropy = -90.45212473 energy(sigma->0) = -90.44135085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1655495E-02 (-0.3070279E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0407727 magnetization
Broyden mixing:
rms(total) = 0.53038E-02 rms(broyden)= 0.53029E-02
rms(prec ) = 0.75702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
4.8982 2.5300 2.4756 1.0671 1.0671 1.1789 1.1025 1.1025 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2807.64117666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43286312
PAW double counting = 5750.58121625 -5689.13755359
entropy T*S EENTRO = 0.01606920
eigenvalues EBANDS = -564.33913412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43761940 eV
energy without entropy = -90.45368860 energy(sigma->0) = -90.44297580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1394358E-02 (-0.1032250E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0429487 magnetization
Broyden mixing:
rms(total) = 0.37669E-02 rms(broyden)= 0.37611E-02
rms(prec ) = 0.52664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8467
5.9626 2.8834 2.5673 1.7991 1.0228 1.0228 1.1164 1.1164 0.9784 0.9784
0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2807.55081316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41762847
PAW double counting = 5744.53210779 -5683.08405112
entropy T*S EENTRO = 0.01605944
eigenvalues EBANDS = -564.42004158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43901376 eV
energy without entropy = -90.45507321 energy(sigma->0) = -90.44436691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.7968783E-03 (-0.1376249E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0429352 magnetization
Broyden mixing:
rms(total) = 0.32982E-02 rms(broyden)= 0.32979E-02
rms(prec ) = 0.41251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8642
6.4526 3.0723 2.3373 2.2932 1.0245 1.0245 1.1358 1.1358 1.0058 1.0058
0.9922 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2807.59673165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41544597
PAW double counting = 5745.35288607 -5683.90550856
entropy T*S EENTRO = 0.01607773
eigenvalues EBANDS = -564.37207660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43981064 eV
energy without entropy = -90.45588837 energy(sigma->0) = -90.44516988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3065939E-03 (-0.8636176E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0428109 magnetization
Broyden mixing:
rms(total) = 0.16867E-02 rms(broyden)= 0.16860E-02
rms(prec ) = 0.21617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
6.9320 3.5069 2.4297 2.4297 1.7121 1.0625 1.0625 1.1336 1.1336 1.0041
1.0041 0.8799 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2807.55291431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41160203
PAW double counting = 5746.05311610 -5684.60509288
entropy T*S EENTRO = 0.01606293
eigenvalues EBANDS = -564.41298750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44011723 eV
energy without entropy = -90.45618017 energy(sigma->0) = -90.44547154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1820275E-03 (-0.7779444E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0421071 magnetization
Broyden mixing:
rms(total) = 0.84153E-03 rms(broyden)= 0.83985E-03
rms(prec ) = 0.10509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9256
7.2027 4.0119 2.6420 2.1926 1.7559 1.0448 1.0448 1.1121 1.1121 1.1037
1.1037 0.9841 0.8241 0.8241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2807.61097370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41587633
PAW double counting = 5749.65796129 -5688.21098536
entropy T*S EENTRO = 0.01605184
eigenvalues EBANDS = -564.35832605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44029926 eV
energy without entropy = -90.45635110 energy(sigma->0) = -90.44564987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3036933E-04 (-0.7398690E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0421012 magnetization
Broyden mixing:
rms(total) = 0.93481E-03 rms(broyden)= 0.93469E-03
rms(prec ) = 0.11308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9159
7.4329 4.0324 2.6229 2.0935 2.0935 1.0865 1.0865 1.1631 1.1631 1.2064
1.2064 0.9896 0.8869 0.8376 0.8376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2807.60661314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41569604
PAW double counting = 5749.28983856 -5687.84295947
entropy T*S EENTRO = 0.01606302
eigenvalues EBANDS = -564.36245105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44032963 eV
energy without entropy = -90.45639265 energy(sigma->0) = -90.44568397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3644271E-04 (-0.6623761E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0421267 magnetization
Broyden mixing:
rms(total) = 0.70640E-03 rms(broyden)= 0.70633E-03
rms(prec ) = 0.89306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9239
7.5384 4.2988 2.7326 2.7326 2.0822 1.0788 1.0788 1.0960 1.0960 1.2566
1.1621 1.1621 0.9154 0.8820 0.8820 0.7878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2807.60290282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41581592
PAW double counting = 5748.16227201 -5686.71550086
entropy T*S EENTRO = 0.01607170
eigenvalues EBANDS = -564.36621842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44036607 eV
energy without entropy = -90.45643777 energy(sigma->0) = -90.44572331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1207318E-04 (-0.4834126E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0421919 magnetization
Broyden mixing:
rms(total) = 0.30394E-03 rms(broyden)= 0.30378E-03
rms(prec ) = 0.38277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9321
7.6365 4.6422 2.7604 2.7604 2.0221 1.7233 1.2188 1.2188 1.0769 1.0769
1.1348 1.1348 0.9553 0.9553 0.8898 0.8898 0.7495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2807.58787156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41501062
PAW double counting = 5747.59351156 -5686.14652169
entropy T*S EENTRO = 0.01606414
eigenvalues EBANDS = -564.38066763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44037815 eV
energy without entropy = -90.45644229 energy(sigma->0) = -90.44573286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2941805E-05 (-0.6091282E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0421919 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.01494520
-Hartree energ DENC = -2807.57987700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41445929
PAW double counting = 5747.47629101 -5686.02912539
entropy T*S EENTRO = 0.01605675
eigenvalues EBANDS = -564.38828214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44038109 eV
energy without entropy = -90.45643784 energy(sigma->0) = -90.44573334
--------------------------------------------------------------------------------------------------------
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 -79.6904 2 -79.7534 3 -79.6754 4 -79.6099 5 -93.0909
6 -93.1103 7 -92.9773 8 -92.9125 9 -39.6250 10 -39.6196
11 -39.6611 12 -39.6458 13 -39.6505 14 -39.6001 15 -39.7969
16 -39.8611 17 -39.9708 18 -43.8825
E-fermi : -5.8069 XC(G=0): -2.6574 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2111 2.00000
2 -24.0211 2.00000
3 -23.6955 2.00000
4 -23.3604 2.00000
5 -14.1266 2.00000
6 -13.4208 2.00000
7 -12.6526 2.00000
8 -11.6211 2.00000
9 -10.6175 2.00000
10 -9.7294 2.00000
11 -9.4720 2.00000
12 -9.2699 2.00000
13 -9.0571 2.00000
14 -8.6185 2.00000
15 -8.4665 2.00000
16 -8.2213 2.00000
17 -7.9414 2.00000
18 -7.7712 2.00000
19 -7.1544 2.00000
20 -6.8973 2.00000
21 -6.7617 2.00000
22 -6.5744 2.00000
23 -6.3307 2.00134
24 -6.2207 2.01271
25 -5.9694 1.98632
26 -0.0238 0.00000
27 0.0378 0.00000
28 0.5359 0.00000
29 0.6568 0.00000
30 0.7161 0.00000
31 1.0889 0.00000
32 1.3660 0.00000
33 1.5016 0.00000
34 1.6415 0.00000
35 1.6472 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0216 2.00000
3 -23.6959 2.00000
4 -23.3609 2.00000
5 -14.1269 2.00000
6 -13.4211 2.00000
7 -12.6531 2.00000
8 -11.6214 2.00000
9 -10.6171 2.00000
10 -9.7291 2.00000
11 -9.4746 2.00000
12 -9.2703 2.00000
13 -9.0569 2.00000
14 -8.6189 2.00000
15 -8.4665 2.00000
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18 -7.7719 2.00000
19 -7.1566 2.00000
20 -6.8991 2.00000
21 -6.7623 2.00000
22 -6.5754 2.00000
23 -6.3335 2.00125
24 -6.2150 2.01401
25 -5.9747 1.99871
26 0.0091 0.00000
27 0.1283 0.00000
28 0.5796 0.00000
29 0.6737 0.00000
30 0.7718 0.00000
31 0.9273 0.00000
32 1.2440 0.00000
33 1.4328 0.00000
34 1.6122 0.00000
35 1.6939 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0216 2.00000
3 -23.6959 2.00000
4 -23.3609 2.00000
5 -14.1265 2.00000
6 -13.4209 2.00000
7 -12.6540 2.00000
8 -11.6217 2.00000
9 -10.6155 2.00000
10 -9.7302 2.00000
11 -9.4726 2.00000
12 -9.2708 2.00000
13 -9.0569 2.00000
14 -8.6174 2.00000
15 -8.4700 2.00000
16 -8.2232 2.00000
17 -7.9455 2.00000
18 -7.7713 2.00000
19 -7.1535 2.00000
20 -6.8994 2.00000
21 -6.7661 2.00000
22 -6.5736 2.00000
23 -6.3272 2.00145
24 -6.2216 2.01253
25 -5.9645 1.97365
26 -0.0073 0.00000
27 0.0718 0.00000
28 0.5057 0.00000
29 0.6546 0.00000
30 0.9586 0.00000
31 0.9723 0.00000
32 1.0716 0.00000
33 1.4002 0.00000
34 1.5748 0.00000
35 1.7132 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0216 2.00000
3 -23.6959 2.00000
4 -23.3608 2.00000
5 -14.1270 2.00000
6 -13.4208 2.00000
7 -12.6531 2.00000
8 -11.6219 2.00000
9 -10.6174 2.00000
10 -9.7301 2.00000
11 -9.4732 2.00000
12 -9.2718 2.00000
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14 -8.6173 2.00000
15 -8.4671 2.00000
16 -8.2230 2.00000
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18 -7.7717 2.00000
19 -7.1560 2.00000
20 -6.8957 2.00000
21 -6.7629 2.00000
22 -6.5740 2.00000
23 -6.3335 2.00125
24 -6.2225 2.01234
25 -5.9700 1.98769
26 0.0037 0.00000
27 0.1504 0.00000
28 0.4775 0.00000
29 0.6694 0.00000
30 0.7725 0.00000
31 1.0072 0.00000
32 1.1679 0.00000
33 1.4008 0.00000
34 1.5961 0.00000
35 1.6814 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2115 2.00000
2 -24.0216 2.00000
3 -23.6960 2.00000
4 -23.3608 2.00000
5 -14.1265 2.00000
6 -13.4209 2.00000
7 -12.6541 2.00000
8 -11.6215 2.00000
9 -10.6149 2.00000
10 -9.7295 2.00000
11 -9.4748 2.00000
12 -9.2708 2.00000
13 -9.0561 2.00000
14 -8.6173 2.00000
15 -8.4697 2.00000
16 -8.2225 2.00000
17 -7.9459 2.00000
18 -7.7713 2.00000
19 -7.1553 2.00000
20 -6.9001 2.00000
21 -6.7656 2.00000
22 -6.5739 2.00000
23 -6.3293 2.00138
24 -6.2152 2.01396
25 -5.9688 1.98473
26 0.0266 0.00000
27 0.1248 0.00000
28 0.5916 0.00000
29 0.7161 0.00000
30 0.8469 0.00000
31 1.0270 0.00000
32 1.2005 0.00000
33 1.2696 0.00000
34 1.4669 0.00000
35 1.5379 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0215 2.00000
3 -23.6959 2.00000
4 -23.3608 2.00000
5 -14.1267 2.00000
6 -13.4206 2.00000
7 -12.6542 2.00000
8 -11.6218 2.00000
9 -10.6151 2.00000
10 -9.7303 2.00000
11 -9.4733 2.00000
12 -9.2725 2.00000
13 -9.0547 2.00000
14 -8.6157 2.00000
15 -8.4702 2.00000
16 -8.2244 2.00000
17 -7.9462 2.00000
18 -7.7712 2.00000
19 -7.1544 2.00000
20 -6.8966 2.00000
21 -6.7663 2.00000
22 -6.5724 2.00000
23 -6.3295 2.00138
24 -6.2226 2.01231
25 -5.9640 1.97254
26 0.0292 0.00000
27 0.1426 0.00000
28 0.5296 0.00000
29 0.6801 0.00000
30 0.8177 0.00000
31 1.0112 0.00000
32 1.1033 0.00000
33 1.2925 0.00000
34 1.4492 0.00000
35 1.7759 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2114 2.00000
2 -24.0216 2.00000
3 -23.6959 2.00000
4 -23.3610 2.00000
5 -14.1270 2.00000
6 -13.4208 2.00000
7 -12.6532 2.00000
8 -11.6216 2.00000
9 -10.6167 2.00000
10 -9.7293 2.00000
11 -9.4751 2.00000
12 -9.2718 2.00000
13 -9.0547 2.00000
14 -8.6171 2.00000
15 -8.4668 2.00000
16 -8.2222 2.00000
17 -7.9431 2.00000
18 -7.7720 2.00000
19 -7.1577 2.00000
20 -6.8965 2.00000
21 -6.7624 2.00000
22 -6.5743 2.00000
23 -6.3356 2.00119
24 -6.2159 2.01378
25 -5.9742 1.99761
26 0.0212 0.00000
27 0.2252 0.00000
28 0.6201 0.00000
29 0.6635 0.00000
30 0.8099 0.00000
31 0.9880 0.00000
32 1.1807 0.00000
33 1.2665 0.00000
34 1.3943 0.00000
35 1.5720 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2112 2.00000
2 -24.0211 2.00000
3 -23.6954 2.00000
4 -23.3605 2.00000
5 -14.1265 2.00000
6 -13.4204 2.00000
7 -12.6540 2.00000
8 -11.6212 2.00000
9 -10.6142 2.00000
10 -9.7293 2.00000
11 -9.4751 2.00000
12 -9.2720 2.00000
13 -9.0537 2.00000
14 -8.6151 2.00000
15 -8.4695 2.00000
16 -8.2232 2.00000
17 -7.9462 2.00000
18 -7.7708 2.00000
19 -7.1556 2.00000
20 -6.8968 2.00000
21 -6.7656 2.00000
22 -6.5723 2.00000
23 -6.3308 2.00134
24 -6.2156 2.01386
25 -5.9679 1.98263
26 0.0581 0.00000
27 0.1924 0.00000
28 0.5876 0.00000
29 0.6638 0.00000
30 0.9520 0.00000
31 1.0813 0.00000
32 1.1345 0.00000
33 1.2888 0.00000
34 1.4092 0.00000
35 1.5280 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
13.681 -16.763 -0.037 -0.019 0.001 0.047 0.024 -0.002
-16.763 20.569 0.047 0.024 -0.002 -0.059 -0.031 0.002
-0.037 0.047 -10.244 0.016 -0.039 12.653 -0.021 0.052
-0.019 0.024 0.016 -10.255 0.066 -0.021 12.668 -0.088
0.001 -0.002 -0.039 0.066 -10.344 0.052 -0.088 12.787
0.047 -0.059 12.653 -0.021 0.052 -15.549 0.028 -0.070
0.024 -0.031 -0.021 12.668 -0.088 0.028 -15.569 0.118
-0.002 0.002 0.052 -0.088 12.787 -0.070 0.118 -15.729
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.128 0.065 -0.003 0.052 0.026 -0.001
0.579 0.140 0.120 0.062 -0.004 0.023 0.012 -0.001
0.128 0.120 2.265 -0.031 0.079 0.276 -0.021 0.053
0.065 0.062 -0.031 2.301 -0.132 -0.021 0.294 -0.090
-0.003 -0.004 0.079 -0.132 2.469 0.053 -0.090 0.413
0.052 0.023 0.276 -0.021 0.053 0.038 -0.006 0.015
0.026 0.012 -0.021 0.294 -0.090 -0.006 0.043 -0.025
-0.001 -0.001 0.053 -0.090 0.413 0.015 -0.025 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 -6.06183 866.52714 -21.45238 -46.34201 -69.51896 -603.25351
Hartree 720.76420 1320.61268 766.22031 -48.95107 -36.29766 -426.14455
E(xc) -204.14475 -203.64070 -204.43866 0.05636 -0.07300 -0.37653
Local -1288.08878 -2745.93884 -1338.51295 101.78863 101.39451 1013.21693
n-local 17.03019 16.50866 16.17086 0.41836 -0.61850 -0.28563
augment 6.82706 6.78005 8.13181 -0.48752 0.31171 0.67507
Kinetic 743.23131 728.88699 763.45930 -6.36473 4.87508 16.17335
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9095652 -2.7309741 -2.8886745 0.1180117 0.0731697 0.0051301
in kB -4.6616394 -4.3755047 -4.6281688 0.1890756 0.1172309 0.0082193
external PRESSURE = -4.5551043 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
-----------------------------------------------------------------------------------------------
-.270E+02 0.166E+03 0.560E+02 0.275E+02 -.181E+03 -.638E+02 -.544E+00 0.152E+02 0.783E+01 -.164E-03 -.150E-03 0.540E-03
-.538E+02 -.359E+02 0.142E+03 0.493E+02 0.307E+02 -.159E+03 0.445E+01 0.527E+01 0.171E+02 0.267E-03 0.201E-03 0.702E-04
0.134E+02 0.563E+02 -.133E+03 -.912E+00 -.583E+02 0.144E+03 -.125E+02 0.220E+01 -.105E+02 -.190E-04 -.241E-03 0.139E-03
0.103E+03 -.164E+03 0.245E+02 -.137E+03 0.173E+03 -.387E+02 0.340E+02 -.927E+01 0.142E+02 -.554E-03 0.593E-03 0.101E-03
0.107E+03 0.135E+03 0.143E+01 -.110E+03 -.137E+03 -.160E+01 0.292E+01 0.226E+01 0.685E-01 -.326E-03 -.743E-04 0.517E-03
-.156E+03 0.658E+02 0.155E+02 0.160E+03 -.668E+02 -.148E+02 -.365E+01 0.106E+01 -.708E+00 0.666E-03 -.977E-03 0.620E-03
0.838E+02 -.297E+02 -.143E+03 -.853E+02 0.311E+02 0.145E+03 0.156E+01 -.148E+01 -.276E+01 -.495E-04 0.381E-03 -.176E-03
-.202E+02 -.144E+03 0.394E+02 0.196E+02 0.147E+03 -.395E+02 0.499E+00 -.316E+01 0.629E-01 -.139E-03 0.150E-02 0.633E-04
0.852E+01 0.444E+02 -.232E+02 -.849E+01 -.471E+02 0.249E+02 -.196E-01 0.275E+01 -.164E+01 -.432E-04 -.608E-04 0.593E-04
0.441E+02 0.134E+02 0.277E+02 -.466E+02 -.132E+02 -.296E+02 0.247E+01 -.163E+00 0.196E+01 -.402E-04 -.250E-04 0.814E-04
-.323E+02 0.303E+02 0.309E+02 0.338E+02 -.322E+02 -.331E+02 -.150E+01 0.189E+01 0.215E+01 0.704E-04 -.105E-03 -.282E-04
-.418E+02 -.368E+00 -.308E+02 0.436E+02 0.103E+01 0.333E+02 -.184E+01 -.643E+00 -.247E+01 0.675E-04 -.280E-04 0.989E-04
0.482E+02 0.158E+01 -.186E+02 -.514E+02 -.198E+01 0.190E+02 0.317E+01 0.390E+00 -.384E+00 -.215E-04 0.260E-04 0.206E-04
-.104E+02 -.124E+02 -.462E+02 0.119E+02 0.130E+02 0.489E+02 -.147E+01 -.613E+00 -.274E+01 -.469E-05 0.459E-04 0.224E-04
0.290E+02 -.237E+02 0.233E+02 -.319E+02 0.245E+02 -.243E+02 0.288E+01 -.803E+00 0.977E+00 0.111E-04 0.942E-04 0.447E-05
-.276E+02 -.270E+02 0.247E+02 0.298E+02 0.284E+02 -.264E+02 -.217E+01 -.142E+01 0.179E+01 -.132E-04 0.966E-04 -.343E-04
-.175E+02 -.285E+02 -.249E+02 0.179E+02 0.294E+02 0.277E+02 -.405E+00 -.905E+00 -.280E+01 -.320E-04 0.934E-04 0.427E-04
-.710E+02 -.562E+02 0.985E+01 0.784E+02 0.596E+02 -.114E+02 -.735E+01 -.336E+01 0.155E+01 -.368E-03 -.658E-04 0.102E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.914E+01 -.237E+02 0.142E-13 0.213E-13 -.586E-13 0.205E+02 0.915E+01 0.236E+02 -.692E-03 0.130E-02 0.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64037 2.56199 4.77618 -0.046576 -0.006804 0.027660
5.56380 4.76853 3.51411 -0.005373 0.063029 -0.033545
3.23797 3.74672 6.75479 -0.020818 0.138068 0.120425
2.68927 6.38767 6.26979 0.006432 -0.023492 0.021992
3.27328 2.51246 5.68276 0.009182 -0.115964 -0.105756
5.97029 3.36856 4.26606 0.042369 -0.029763 0.002686
2.55048 5.12940 7.33335 0.046664 -0.015889 -0.091323
5.38976 6.40223 3.61165 -0.075264 0.002438 -0.016980
3.28328 1.23621 6.44141 0.005634 -0.033836 0.015841
2.10438 2.59313 4.76428 -0.026816 0.013561 -0.004128
6.65851 2.50390 3.27920 0.011590 -0.022904 -0.036398
6.83836 3.68026 5.43469 0.015731 0.021691 0.043650
1.08993 4.94140 7.50818 -0.041947 -0.009584 -0.014331
3.24437 5.41987 8.61464 0.029959 0.015663 0.044640
4.02648 6.78582 3.14752 0.014631 -0.017008 -0.007662
6.41724 7.07328 2.76966 0.038082 0.005662 0.009012
5.55229 6.84974 5.03578 0.000754 0.010505 0.005348
3.57079 6.76401 6.10652 -0.004233 0.004626 0.018870
-----------------------------------------------------------------------------------
total drift: 0.017904 0.006978 -0.003138
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4403810880 eV
energy without entropy= -90.4564378353 energy(sigma->0) = -90.44573334
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.979 0.005 4.219
2 1.234 2.976 0.005 4.214
3 1.235 2.977 0.005 4.217
4 1.245 2.944 0.010 4.200
5 0.671 0.960 0.311 1.942
6 0.671 0.961 0.311 1.943
7 0.675 0.961 0.299 1.935
8 0.687 0.978 0.205 1.869
9 0.153 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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 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 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.013
User time (sec): 160.165
System time (sec): 0.848
Elapsed time (sec): 161.273
Maximum memory used (kb): 890580.
Average memory used (kb): N/A
Minor page faults: 181245
Major page faults: 0
Voluntary context switches: 3263