iterations/neb0_image05_iter201_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 05:52:14
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 0.474 0.244 0.490- 6 1.63 5 1.65
2 0.559 0.499 0.498- 6 1.64 8 1.65
3 0.281 0.363 0.640- 5 1.63 7 1.65
4 0.189 0.597 0.525- 18 0.98 7 1.67
5 0.327 0.227 0.562- 9 1.48 10 1.48 3 1.63 1 1.65
6 0.602 0.344 0.468- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.244 0.522 0.663- 13 1.49 14 1.51 3 1.65 4 1.67
8 0.564 0.655 0.443- 17 1.48 15 1.51 16 1.51 2 1.65
9 0.338 0.116 0.661- 5 1.48
10 0.226 0.192 0.459- 5 1.48
11 0.645 0.336 0.326- 6 1.49
12 0.710 0.307 0.564- 6 1.50
13 0.134 0.522 0.764- 7 1.49
14 0.369 0.597 0.705- 7 1.51
15 0.477 0.732 0.539- 8 1.51
16 0.510 0.665 0.302- 8 1.51
17 0.703 0.706 0.441- 8 1.48
18 0.259 0.650 0.483- 4 0.98
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)
0.474328370 0.244077770 0.489503880
0.558692540 0.498906200 0.498042600
0.280874230 0.362689190 0.640170610
0.188683930 0.596995530 0.524753640
0.326973050 0.226932290 0.562439190
0.601552450 0.343537520 0.467552230
0.244460250 0.522160250 0.662649680
0.563691180 0.654626900 0.442902630
0.338379320 0.116494440 0.660974380
0.225727040 0.192400160 0.459451060
0.644654200 0.336328160 0.325591360
0.710303130 0.306722860 0.563934660
0.134204530 0.522255910 0.763514420
0.369143380 0.596866190 0.704639410
0.476593640 0.731671100 0.538555600
0.509652080 0.664687770 0.302445260
0.702982870 0.705590200 0.441263250
0.259189840 0.649575560 0.482674310
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)
0.47432837 0.24407777 0.48950388
0.55869254 0.49890620 0.49804260
0.28087423 0.36268919 0.64017061
0.18868393 0.59699553 0.52475364
0.32697305 0.22693229 0.56243919
0.60155245 0.34353752 0.46755223
0.24446025 0.52216025 0.66264968
0.56369118 0.65462690 0.44290263
0.33837932 0.11649444 0.66097438
0.22572704 0.19240016 0.45945106
0.64465420 0.33632816 0.32559136
0.71030313 0.30672286 0.56393466
0.13420453 0.52225591 0.76351442
0.36914338 0.59686619 0.70463941
0.47659364 0.73167110 0.53855560
0.50965208 0.66468777 0.30244526
0.70298287 0.70559020 0.44126325
0.25918984 0.64957556 0.48267431
position of ions in cartesian coordinates (Angst):
4.74328370 2.44077770 4.89503880
5.58692540 4.98906200 4.98042600
2.80874230 3.62689190 6.40170610
1.88683930 5.96995530 5.24753640
3.26973050 2.26932290 5.62439190
6.01552450 3.43537520 4.67552230
2.44460250 5.22160250 6.62649680
5.63691180 6.54626900 4.42902630
3.38379320 1.16494440 6.60974380
2.25727040 1.92400160 4.59451060
6.44654200 3.36328160 3.25591360
7.10303130 3.06722860 5.63934660
1.34204530 5.22255910 7.63514420
3.69143380 5.96866190 7.04639410
4.76593640 7.31671100 5.38555600
5.09652080 6.64687770 3.02445260
7.02982870 7.05590200 4.41263250
2.59189840 6.49575560 4.82674310
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3678942E+03 (-0.1429744E+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 = 939.63421430
-Hartree energ DENC = -2735.11256235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92644313
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00585841
eigenvalues EBANDS = -269.27288708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.89416758 eV
energy without entropy = 367.90002599 energy(sigma->0) = 367.89612038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3637260E+03 (-0.3498241E+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 = 939.63421430
-Hartree energ DENC = -2735.11256235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92644313
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00810384
eigenvalues EBANDS = -633.01281092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.16820599 eV
energy without entropy = 4.16010215 energy(sigma->0) = 4.16550471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9957939E+02 (-0.9924299E+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 = 939.63421430
-Hartree energ DENC = -2735.11256235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92644313
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02033928
eigenvalues EBANDS = -732.60443989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41118754 eV
energy without entropy = -95.43152682 energy(sigma->0) = -95.41796730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4541019E+01 (-0.4530782E+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 = 939.63421430
-Hartree energ DENC = -2735.11256235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92644313
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02723654
eigenvalues EBANDS = -737.15235598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95220638 eV
energy without entropy = -99.97944292 energy(sigma->0) = -99.96128522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9031340E-01 (-0.9027078E-01)
number of electron 50.0000063 magnetization
augmentation part 2.6640476 magnetization
Broyden mixing:
rms(total) = 0.22090E+01 rms(broyden)= 0.22080E+01
rms(prec ) = 0.27165E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2735.11256235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92644313
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02703196
eigenvalues EBANDS = -737.24246480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04251978 eV
energy without entropy = -100.06955173 energy(sigma->0) = -100.05153043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8502990E+01 (-0.3071413E+01)
number of electron 50.0000053 magnetization
augmentation part 2.1021072 magnetization
Broyden mixing:
rms(total) = 0.11633E+01 rms(broyden)= 0.11629E+01
rms(prec ) = 0.12952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2837.04158604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62925966
PAW double counting = 3091.61431400 -3030.00311230
entropy T*S EENTRO = 0.02517820
eigenvalues EBANDS = -632.03294927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53953026 eV
energy without entropy = -91.56470846 energy(sigma->0) = -91.54792299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7894031E+00 (-0.1791675E+00)
number of electron 50.0000050 magnetization
augmentation part 2.0163710 magnetization
Broyden mixing:
rms(total) = 0.48071E+00 rms(broyden)= 0.48065E+00
rms(prec ) = 0.58572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
1.1356 1.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2862.59733494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66907982
PAW double counting = 4688.68624051 -4627.17102102
entropy T*S EENTRO = 0.02217172
eigenvalues EBANDS = -607.62862879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75012721 eV
energy without entropy = -90.77229893 energy(sigma->0) = -90.75751778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3686062E+00 (-0.5252641E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0392502 magnetization
Broyden mixing:
rms(total) = 0.16905E+00 rms(broyden)= 0.16903E+00
rms(prec ) = 0.22963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2128 1.0964 1.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2877.45912210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87997953
PAW double counting = 5387.79803499 -5326.28564643
entropy T*S EENTRO = 0.01839301
eigenvalues EBANDS = -593.60252547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38152098 eV
energy without entropy = -90.39991400 energy(sigma->0) = -90.38765199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8612508E-01 (-0.1375032E-01)
number of electron 50.0000052 magnetization
augmentation part 2.0419527 magnetization
Broyden mixing:
rms(total) = 0.43404E-01 rms(broyden)= 0.43381E-01
rms(prec ) = 0.85569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
2.3548 1.1028 1.1028 1.4855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2893.53268374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90785586
PAW double counting = 5704.76312343 -5643.31013616
entropy T*S EENTRO = 0.01704170
eigenvalues EBANDS = -578.40996248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29539590 eV
energy without entropy = -90.31243760 energy(sigma->0) = -90.30107647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.6336146E-02 (-0.4308370E-02)
number of electron 50.0000052 magnetization
augmentation part 2.0314893 magnetization
Broyden mixing:
rms(total) = 0.31044E-01 rms(broyden)= 0.31029E-01
rms(prec ) = 0.54238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.2480 2.2480 0.9288 1.1242 1.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2901.99372780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25350935
PAW double counting = 5733.29523111 -5671.85438685
entropy T*S EENTRO = 0.01723736
eigenvalues EBANDS = -570.27628842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28905976 eV
energy without entropy = -90.30629712 energy(sigma->0) = -90.29480554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3128921E-02 (-0.6806424E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0338775 magnetization
Broyden mixing:
rms(total) = 0.13963E-01 rms(broyden)= 0.13960E-01
rms(prec ) = 0.33758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.6507 1.9744 1.0830 1.0830 1.2197 1.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2903.15616361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21549470
PAW double counting = 5685.32542281 -5623.85277543
entropy T*S EENTRO = 0.01746197
eigenvalues EBANDS = -569.11099462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29218868 eV
energy without entropy = -90.30965065 energy(sigma->0) = -90.29800933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2551776E-02 (-0.6222557E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0373437 magnetization
Broyden mixing:
rms(total) = 0.11576E-01 rms(broyden)= 0.11566E-01
rms(prec ) = 0.23387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
2.6403 2.6403 0.9632 1.1363 1.1363 1.1081 1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2905.75275605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29317912
PAW double counting = 5684.12495632 -5622.64140023
entropy T*S EENTRO = 0.01732867
eigenvalues EBANDS = -566.60541378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29474045 eV
energy without entropy = -90.31206912 energy(sigma->0) = -90.30051667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.2841893E-02 (-0.1294625E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0367115 magnetization
Broyden mixing:
rms(total) = 0.79287E-02 rms(broyden)= 0.79278E-02
rms(prec ) = 0.15172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6847
3.5647 2.5938 1.9901 0.9164 1.0817 1.0817 1.1245 1.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2906.90663599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28229922
PAW double counting = 5661.86810547 -5600.37933023
entropy T*S EENTRO = 0.01760642
eigenvalues EBANDS = -565.44899273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29758235 eV
energy without entropy = -90.31518877 energy(sigma->0) = -90.30345115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.3212303E-02 (-0.1509532E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0353513 magnetization
Broyden mixing:
rms(total) = 0.60325E-02 rms(broyden)= 0.60294E-02
rms(prec ) = 0.94574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
4.4013 2.5517 2.3311 1.0240 1.0240 1.1350 1.1350 1.0126 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2908.43392412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31726269
PAW double counting = 5673.62249511 -5612.13452171
entropy T*S EENTRO = 0.01784552
eigenvalues EBANDS = -563.95931764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30079465 eV
energy without entropy = -90.31864017 energy(sigma->0) = -90.30674315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2348551E-02 (-0.4656861E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0344341 magnetization
Broyden mixing:
rms(total) = 0.37591E-02 rms(broyden)= 0.37574E-02
rms(prec ) = 0.58918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8133
5.3237 2.7331 2.2666 1.5504 1.0966 1.0966 1.0887 1.0887 0.9444 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2908.93763345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32942017
PAW double counting = 5677.61495862 -5616.12979188
entropy T*S EENTRO = 0.01792284
eigenvalues EBANDS = -563.46738499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30314320 eV
energy without entropy = -90.32106604 energy(sigma->0) = -90.30911748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1793910E-02 (-0.8247374E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0362754 magnetization
Broyden mixing:
rms(total) = 0.44271E-02 rms(broyden)= 0.44232E-02
rms(prec ) = 0.59129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
6.1782 3.0868 2.5238 1.7784 1.0204 1.0204 1.1301 1.1301 1.0160 1.0160
0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2908.83960744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31162271
PAW double counting = 5671.63935215 -5610.14940637
entropy T*S EENTRO = 0.01805482
eigenvalues EBANDS = -563.55431847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30493711 eV
energy without entropy = -90.32299193 energy(sigma->0) = -90.31095538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.6422601E-03 (-0.2372633E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0358545 magnetization
Broyden mixing:
rms(total) = 0.19731E-02 rms(broyden)= 0.19719E-02
rms(prec ) = 0.25656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7871
6.3653 2.9945 2.4618 1.8601 0.9790 0.9790 1.1001 1.1001 1.0216 1.0216
0.9129 0.6499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2908.95082194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31470468
PAW double counting = 5675.00874617 -5613.52010259
entropy T*S EENTRO = 0.01821324
eigenvalues EBANDS = -563.44568442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30557937 eV
energy without entropy = -90.32379261 energy(sigma->0) = -90.31165045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.7575096E-04 (-0.5288057E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0356985 magnetization
Broyden mixing:
rms(total) = 0.11795E-02 rms(broyden)= 0.11788E-02
rms(prec ) = 0.17117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7806
6.5529 3.0490 2.5074 2.0029 1.0928 1.0928 1.0986 1.0986 0.9514 0.9926
0.9926 0.8580 0.8580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2908.94188278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31435318
PAW double counting = 5675.00626236 -5613.51775899
entropy T*S EENTRO = 0.01820189
eigenvalues EBANDS = -563.45419627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30565512 eV
energy without entropy = -90.32385701 energy(sigma->0) = -90.31172242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.2716496E-03 (-0.4020780E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0354487 magnetization
Broyden mixing:
rms(total) = 0.86298E-03 rms(broyden)= 0.86233E-03
rms(prec ) = 0.12198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
7.5189 3.7742 2.5849 2.2757 1.5241 0.9262 0.9262 1.0698 1.0698 1.0638
1.0638 0.9257 0.9257 0.8183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2908.94228893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31427454
PAW double counting = 5675.78301338 -5614.29475986
entropy T*S EENTRO = 0.01821166
eigenvalues EBANDS = -563.45374304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30592677 eV
energy without entropy = -90.32413843 energy(sigma->0) = -90.31199732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1413320E-03 (-0.1312018E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0354792 magnetization
Broyden mixing:
rms(total) = 0.59198E-03 rms(broyden)= 0.59188E-03
rms(prec ) = 0.79468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8703
7.5484 4.0328 2.6190 2.4026 1.7076 1.0581 1.0581 0.8949 0.8949 1.0868
1.0868 0.9671 0.9671 0.9084 0.8215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2908.90391091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31207249
PAW double counting = 5675.23012674 -5613.74138987
entropy T*S EENTRO = 0.01823472
eigenvalues EBANDS = -563.49056676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30606810 eV
energy without entropy = -90.32430282 energy(sigma->0) = -90.31214634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.4263885E-04 (-0.1958836E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0356725 magnetization
Broyden mixing:
rms(total) = 0.54370E-03 rms(broyden)= 0.54308E-03
rms(prec ) = 0.73073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
7.6627 4.4984 2.7101 2.4919 1.6207 0.9895 0.9895 1.1419 1.1419 1.2115
1.2115 1.0931 0.9257 0.9257 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2908.87870082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31095988
PAW double counting = 5674.67710954 -5613.18799335
entropy T*S EENTRO = 0.01826936
eigenvalues EBANDS = -563.51512085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30611074 eV
energy without entropy = -90.32438010 energy(sigma->0) = -90.31220053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.2015394E-04 (-0.7856218E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0355967 magnetization
Broyden mixing:
rms(total) = 0.26876E-03 rms(broyden)= 0.26837E-03
rms(prec ) = 0.34751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8767
7.8779 4.5747 2.8622 2.5142 1.9290 1.0132 1.0132 1.1254 1.1254 1.1435
1.1435 1.0556 1.0556 0.9000 0.9000 0.8352 0.8352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2908.89342957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31184709
PAW double counting = 5675.07572320 -5613.58707672
entropy T*S EENTRO = 0.01833355
eigenvalues EBANDS = -563.50089394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30613090 eV
energy without entropy = -90.32446445 energy(sigma->0) = -90.31224208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.3595594E-05 (-0.3182816E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0355967 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.63421430
-Hartree energ DENC = -2908.89326181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31193998
PAW double counting = 5675.00032135 -5613.51168330
entropy T*S EENTRO = 0.01834114
eigenvalues EBANDS = -563.50115734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30613449 eV
energy without entropy = -90.32447563 energy(sigma->0) = -90.31224820
--------------------------------------------------------------------------------------------------------
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 -79.7428 2 -79.7600 3 -79.6074 4 -79.5688 5 -93.1052
6 -93.1409 7 -92.9670 8 -92.9686 9 -39.6223 10 -39.6261
11 -39.7094 12 -39.6272 13 -39.5139 14 -39.4500 15 -39.9636
16 -39.8424 17 -39.9445 18 -43.8511
E-fermi : -5.7427 XC(G=0): -2.6340 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0164 2.00000
3 -23.6744 2.00000
4 -23.3518 2.00000
5 -14.0747 2.00000
6 -13.4381 2.00000
7 -12.4766 2.00000
8 -11.4782 2.00000
9 -10.5952 2.00000
10 -9.7697 2.00000
11 -9.6716 2.00000
12 -9.2753 2.00000
13 -8.8652 2.00000
14 -8.7929 2.00000
15 -8.4448 2.00000
16 -8.0420 2.00000
17 -7.9066 2.00000
18 -7.8102 2.00000
19 -7.2110 2.00000
20 -6.9485 2.00000
21 -6.7078 2.00000
22 -6.6172 2.00000
23 -6.3432 2.00018
24 -6.1136 2.02484
25 -5.9003 1.97395
26 -0.1491 0.00000
27 0.0905 0.00000
28 0.3524 0.00000
29 0.6330 0.00000
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31 1.3249 0.00000
32 1.3660 0.00000
33 1.5248 0.00000
34 1.5674 0.00000
35 1.8354 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2126 2.00000
2 -24.0168 2.00000
3 -23.6748 2.00000
4 -23.3524 2.00000
5 -14.0749 2.00000
6 -13.4385 2.00000
7 -12.4773 2.00000
8 -11.4779 2.00000
9 -10.5961 2.00000
10 -9.7691 2.00000
11 -9.6708 2.00000
12 -9.2761 2.00000
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14 -8.7940 2.00000
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16 -8.0448 2.00000
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18 -7.8081 2.00000
19 -7.2135 2.00000
20 -6.9507 2.00000
21 -6.7102 2.00000
22 -6.6167 2.00000
23 -6.3442 2.00018
24 -6.1135 2.02487
25 -5.9035 1.98219
26 -0.0685 0.00000
27 0.2966 0.00000
28 0.3382 0.00000
29 0.5598 0.00000
30 0.8080 0.00000
31 0.9620 0.00000
32 1.2265 0.00000
33 1.3994 0.00000
34 1.5684 0.00000
35 1.6941 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0169 2.00000
3 -23.6750 2.00000
4 -23.3523 2.00000
5 -14.0744 2.00000
6 -13.4386 2.00000
7 -12.4783 2.00000
8 -11.4788 2.00000
9 -10.5912 2.00000
10 -9.7683 2.00000
11 -9.6792 2.00000
12 -9.2750 2.00000
13 -8.8619 2.00000
14 -8.7938 2.00000
15 -8.4477 2.00000
16 -8.0503 2.00000
17 -7.9019 2.00000
18 -7.8115 2.00000
19 -7.2117 2.00000
20 -6.9451 2.00000
21 -6.7096 2.00000
22 -6.6182 2.00000
23 -6.3450 2.00017
24 -6.1128 2.02511
25 -5.8981 1.96804
26 -0.1111 0.00000
27 0.1341 0.00000
28 0.5650 0.00000
29 0.5799 0.00000
30 0.6100 0.00000
31 1.0429 0.00000
32 1.3373 0.00000
33 1.4031 0.00000
34 1.5111 0.00000
35 1.7600 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2127 2.00000
2 -24.0168 2.00000
3 -23.6750 2.00000
4 -23.3522 2.00000
5 -14.0750 2.00000
6 -13.4384 2.00000
7 -12.4770 2.00000
8 -11.4787 2.00000
9 -10.5954 2.00000
10 -9.7702 2.00000
11 -9.6719 2.00000
12 -9.2759 2.00000
13 -8.8657 2.00000
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17 -7.9074 2.00000
18 -7.8108 2.00000
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20 -6.9496 2.00000
21 -6.7082 2.00000
22 -6.6178 2.00000
23 -6.3444 2.00018
24 -6.1138 2.02477
25 -5.9014 1.97694
26 -0.1525 0.00000
27 0.1171 0.00000
28 0.5458 0.00000
29 0.6171 0.00000
30 0.7370 0.00000
31 0.9573 0.00000
32 1.3340 0.00000
33 1.5082 0.00000
34 1.6275 0.00000
35 1.6795 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2124 2.00000
2 -24.0169 2.00000
3 -23.6750 2.00000
4 -23.3523 2.00000
5 -14.0743 2.00000
6 -13.4387 2.00000
7 -12.4787 2.00000
8 -11.4778 2.00000
9 -10.5916 2.00000
10 -9.7673 2.00000
11 -9.6780 2.00000
12 -9.2754 2.00000
13 -8.8644 2.00000
14 -8.7944 2.00000
15 -8.4477 2.00000
16 -8.0526 2.00000
17 -7.8986 2.00000
18 -7.8090 2.00000
19 -7.2135 2.00000
20 -6.9464 2.00000
21 -6.7115 2.00000
22 -6.6167 2.00000
23 -6.3455 2.00017
24 -6.1119 2.02543
25 -5.9002 1.97362
26 -0.0151 0.00000
27 0.2751 0.00000
28 0.4627 0.00000
29 0.6308 0.00000
30 0.7285 0.00000
31 0.9809 0.00000
32 1.2097 0.00000
33 1.2824 0.00000
34 1.4355 0.00000
35 1.4838 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2126 2.00000
2 -24.0168 2.00000
3 -23.6750 2.00000
4 -23.3522 2.00000
5 -14.0743 2.00000
6 -13.4386 2.00000
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14 -8.7937 2.00000
15 -8.4478 2.00000
16 -8.0502 2.00000
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18 -7.8115 2.00000
19 -7.2113 2.00000
20 -6.9454 2.00000
21 -6.7093 2.00000
22 -6.6181 2.00000
23 -6.3455 2.00017
24 -6.1123 2.02529
25 -5.8982 1.96823
26 -0.1139 0.00000
27 0.1352 0.00000
28 0.5752 0.00000
29 0.7196 0.00000
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31 1.0190 0.00000
32 1.0893 0.00000
33 1.3008 0.00000
34 1.4379 0.00000
35 1.5691 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0168 2.00000
3 -23.6749 2.00000
4 -23.3524 2.00000
5 -14.0749 2.00000
6 -13.4384 2.00000
7 -12.4773 2.00000
8 -11.4779 2.00000
9 -10.5959 2.00000
10 -9.7691 2.00000
11 -9.6709 2.00000
12 -9.2762 2.00000
13 -8.8680 2.00000
14 -8.7940 2.00000
15 -8.4456 2.00000
16 -8.0447 2.00000
17 -7.9041 2.00000
18 -7.8080 2.00000
19 -7.2129 2.00000
20 -6.9512 2.00000
21 -6.7103 2.00000
22 -6.6164 2.00000
23 -6.3449 2.00018
24 -6.1128 2.02514
25 -5.9033 1.98172
26 -0.0698 0.00000
27 0.2616 0.00000
28 0.4917 0.00000
29 0.5935 0.00000
30 0.8908 0.00000
31 1.0038 0.00000
32 1.0981 0.00000
33 1.2906 0.00000
34 1.5106 0.00000
35 1.6087 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0163 2.00000
3 -23.6745 2.00000
4 -23.3520 2.00000
5 -14.0742 2.00000
6 -13.4385 2.00000
7 -12.4784 2.00000
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9 -10.5912 2.00000
10 -9.7671 2.00000
11 -9.6777 2.00000
12 -9.2752 2.00000
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14 -8.7940 2.00000
15 -8.4475 2.00000
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19 -7.2125 2.00000
20 -6.9461 2.00000
21 -6.7107 2.00000
22 -6.6159 2.00000
23 -6.3456 2.00017
24 -6.1107 2.02587
25 -5.8998 1.97259
26 -0.0119 0.00000
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31 1.0278 0.00000
32 1.1163 0.00000
33 1.2276 0.00000
34 1.2845 0.00000
35 1.5866 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
13.688 -16.772 -0.041 -0.023 0.006 0.051 0.029 -0.007
-16.772 20.581 0.052 0.029 -0.007 -0.065 -0.037 0.009
-0.041 0.052 -10.269 0.010 -0.052 12.688 -0.013 0.070
-0.023 0.029 0.010 -10.249 0.046 -0.013 12.661 -0.062
0.006 -0.007 -0.052 0.046 -10.361 0.070 -0.062 12.810
0.051 -0.065 12.688 -0.013 0.070 -15.597 0.018 -0.094
0.029 -0.037 -0.013 12.661 -0.062 0.018 -15.559 0.083
-0.007 0.009 0.070 -0.062 12.810 -0.094 0.083 -15.760
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.145 0.078 -0.017 0.058 0.032 -0.007
0.575 0.140 0.132 0.074 -0.020 0.026 0.015 -0.004
0.145 0.132 2.291 -0.027 0.108 0.294 -0.015 0.072
0.078 0.074 -0.027 2.261 -0.088 -0.015 0.268 -0.063
-0.017 -0.020 0.108 -0.088 2.472 0.072 -0.063 0.419
0.058 0.026 0.294 -0.015 0.072 0.042 -0.005 0.020
0.032 0.015 -0.015 0.268 -0.063 -0.005 0.037 -0.017
-0.007 -0.004 0.072 -0.063 0.419 0.020 -0.017 0.079
------------------------ 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 569.31008 1047.79432 -677.47225 -37.50807 -99.28754 -428.30130
Hartree 1248.42507 1460.45772 200.01136 -41.48824 -55.55119 -293.75194
E(xc) -203.98992 -203.33511 -204.35319 0.06821 -0.11438 -0.34047
Local -2397.22578 -3060.54208 -116.61399 85.33725 147.44283 706.89762
n-local 16.76754 16.19162 16.73657 0.95438 -1.50062 -0.43974
augment 7.21905 6.48303 7.90706 -0.52771 0.60211 0.72121
Kinetic 748.32402 722.27961 762.83627 -6.83778 8.53833 15.01585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6368844 -3.1378394 -3.4151126 -0.0019551 0.1295294 -0.1987642
in kB -5.8269338 -5.0273752 -5.4716160 -0.0031324 0.2075290 -0.3184554
external PRESSURE = -5.4419750 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
-----------------------------------------------------------------------------------------------
-.517E+02 0.179E+03 0.782E+02 0.539E+02 -.196E+03 -.875E+02 -.266E+01 0.165E+02 0.938E+01 0.449E-03 -.210E-02 -.743E-03
-.832E+02 -.722E+02 -.224E+02 0.742E+02 0.724E+02 0.395E+02 0.897E+01 0.120E+00 -.171E+02 0.894E-03 -.167E-02 -.578E-03
0.889E+02 0.651E+02 -.135E+03 -.918E+02 -.682E+02 0.147E+03 0.284E+01 0.341E+01 -.117E+02 0.314E-03 -.274E-02 -.147E-03
0.167E+03 -.105E+03 0.881E+02 -.206E+03 0.988E+02 -.968E+02 0.390E+02 0.631E+01 0.884E+01 -.483E-03 -.118E-03 -.134E-02
0.841E+02 0.156E+03 -.362E+01 -.867E+02 -.159E+03 0.384E+01 0.266E+01 0.300E+01 -.257E+00 -.253E-03 -.810E-03 0.130E-03
-.161E+03 0.637E+02 0.549E+02 0.164E+03 -.641E+02 -.562E+02 -.265E+01 0.426E+00 0.136E+01 0.388E-03 -.299E-03 -.184E-03
0.425E+02 -.747E+02 -.143E+03 -.424E+02 0.778E+02 0.145E+03 0.580E-01 -.315E+01 -.204E+01 0.872E-04 -.139E-02 -.401E-03
-.449E+02 -.145E+03 0.604E+02 0.454E+02 0.147E+03 -.615E+02 -.665E+00 -.272E+01 0.108E+01 0.279E-03 -.369E-03 -.227E-03
0.427E+01 0.413E+02 -.315E+02 -.399E+01 -.437E+02 0.337E+02 -.237E+00 0.238E+01 -.212E+01 0.571E-04 -.985E-04 0.344E-05
0.364E+02 0.251E+02 0.311E+02 -.386E+02 -.258E+02 -.334E+02 0.219E+01 0.743E+00 0.219E+01 0.379E-04 -.142E-03 -.528E-04
-.256E+02 0.105E+02 0.478E+02 0.266E+02 -.107E+02 -.510E+02 -.913E+00 0.141E+00 0.304E+01 0.461E-04 -.228E-03 -.674E-04
-.424E+02 0.174E+02 -.237E+02 0.445E+02 -.182E+02 0.255E+02 -.226E+01 0.751E+00 -.202E+01 0.545E-04 -.192E-03 -.322E-04
0.343E+02 -.734E+01 -.411E+02 -.365E+02 0.742E+01 0.431E+02 0.233E+01 0.187E-01 -.213E+01 -.217E-03 -.179E-03 0.157E-03
-.217E+02 -.296E+02 -.364E+02 0.238E+02 0.308E+02 0.373E+02 -.250E+01 -.149E+01 -.818E+00 0.259E-03 0.117E-03 0.967E-04
0.483E+01 -.370E+02 -.165E+02 -.637E+01 0.386E+02 0.183E+02 0.170E+01 -.153E+01 -.199E+01 0.953E-05 0.384E-03 -.406E-04
0.508E+01 -.170E+02 0.436E+02 -.613E+01 0.172E+02 -.462E+02 0.104E+01 -.210E+00 0.282E+01 0.256E-04 0.987E-04 -.135E-03
-.361E+02 -.247E+02 0.635E+01 0.392E+02 0.259E+02 -.631E+01 -.299E+01 -.108E+01 0.523E-01 0.511E-04 0.119E-03 -.970E-04
-.418E+02 -.646E+02 0.506E+02 0.473E+02 0.691E+02 -.543E+02 -.572E+01 -.449E+01 0.367E+01 0.767E-04 0.172E-03 -.218E-03
-----------------------------------------------------------------------------------------------
-.402E+02 -.191E+02 0.774E+01 -.142E-13 0.284E-13 0.426E-13 0.401E+02 0.191E+02 -.772E+01 0.207E-02 -.945E-02 -.387E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74328 2.44078 4.89504 -0.377256 -0.096822 0.081790
5.58693 4.98906 4.98043 -0.035074 0.266403 -0.041198
2.80874 3.62689 6.40171 -0.022564 0.232388 0.028742
1.88684 5.96996 5.24754 0.226810 -0.076404 0.135091
3.26973 2.26932 5.62439 0.090702 -0.026691 -0.035465
6.01552 3.43538 4.67552 0.361996 0.077981 0.069270
2.44460 5.22160 6.62650 0.124851 -0.060885 0.159140
5.63691 6.54627 4.42903 -0.217971 -0.099538 -0.020969
3.38379 1.16494 6.60974 0.036379 -0.000681 0.089754
2.25727 1.92400 4.59451 0.021735 0.026133 -0.124783
6.44654 3.36328 3.25591 0.063571 -0.150307 -0.065608
7.10303 3.06723 5.63935 -0.119261 -0.011958 -0.159780
1.34205 5.22256 7.63514 0.139112 0.095622 -0.142004
3.69143 5.96866 7.04639 -0.363460 -0.287419 0.073981
4.76594 7.31671 5.38556 0.161772 0.043369 -0.257001
5.09652 6.64688 3.02445 -0.000459 -0.043093 0.227624
7.02983 7.05590 4.41263 0.097680 0.096670 0.087434
2.59190 6.49576 4.82674 -0.188565 0.015231 -0.106019
-----------------------------------------------------------------------------------
total drift: -0.019854 0.016860 0.024183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3061344909 eV
energy without entropy= -90.3244756284 energy(sigma->0) = -90.31224820
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.216
2 1.235 2.973 0.005 4.213
3 1.232 2.982 0.004 4.218
4 1.250 2.931 0.011 4.191
5 0.670 0.956 0.309 1.935
6 0.672 0.962 0.313 1.948
7 0.672 0.946 0.290 1.908
8 0.687 0.974 0.200 1.860
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 0.151 0.001 0.000 0.151
13 0.151 0.001 0.000 0.152
14 0.149 0.001 0.000 0.150
15 0.149 0.001 0.000 0.150
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.71 1.14 26.01
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.527
User time (sec): 161.679
System time (sec): 0.848
Elapsed time (sec): 162.713
Maximum memory used (kb): 884284.
Average memory used (kb): N/A
Minor page faults: 146942
Major page faults: 0
Voluntary context switches: 3882