./iterations/neb0_image06_iter269_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 09:03:28
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 0.471 0.247 0.491- 6 1.64 5 1.64
2 0.582 0.488 0.517- 6 1.64 8 1.65
3 0.265 0.353 0.636- 5 1.64 7 1.65
4 0.328 0.577 0.508- 7 1.66 8 1.76
5 0.326 0.220 0.561- 10 1.48 9 1.49 1 1.64 3 1.64
6 0.608 0.333 0.469- 12 1.49 11 1.50 1 1.64 2 1.64
7 0.278 0.516 0.654- 14 1.49 13 1.51 3 1.65 4 1.66
8 0.493 0.613 0.457- 16 1.49 17 1.52 2 1.65 4 1.76
9 0.339 0.116 0.668- 5 1.49
10 0.235 0.179 0.452- 5 1.48
11 0.642 0.337 0.323- 6 1.50
12 0.717 0.279 0.554- 6 1.49
13 0.145 0.558 0.712- 7 1.51
14 0.382 0.565 0.749- 7 1.49
15 0.396 0.796 0.507-
16 0.475 0.619 0.310- 8 1.49
17 0.596 0.723 0.480- 8 1.52
18 0.333 0.754 0.483-
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)
0.470772300 0.247063450 0.490566670
0.582063000 0.488225610 0.517484710
0.265107100 0.353145580 0.636192140
0.328276930 0.576728070 0.508249480
0.325806120 0.219844680 0.561432250
0.607993300 0.333479280 0.468817460
0.277865890 0.516299500 0.654154980
0.493017080 0.613044360 0.457138620
0.339187230 0.116338030 0.667539550
0.234634170 0.178994630 0.452257720
0.642344320 0.336640060 0.323001770
0.717010480 0.278512090 0.553753360
0.144537950 0.558298040 0.711795650
0.382258270 0.564806920 0.748976290
0.395783430 0.795522420 0.507071020
0.475216020 0.618721960 0.309741750
0.595662950 0.723142860 0.479576720
0.332549500 0.753710560 0.483308160
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)
0.47077230 0.24706345 0.49056667
0.58206300 0.48822561 0.51748471
0.26510710 0.35314558 0.63619214
0.32827693 0.57672807 0.50824948
0.32580612 0.21984468 0.56143225
0.60799330 0.33347928 0.46881746
0.27786589 0.51629950 0.65415498
0.49301708 0.61304436 0.45713862
0.33918723 0.11633803 0.66753955
0.23463417 0.17899463 0.45225772
0.64234432 0.33664006 0.32300177
0.71701048 0.27851209 0.55375336
0.14453795 0.55829804 0.71179565
0.38225827 0.56480692 0.74897629
0.39578343 0.79552242 0.50707102
0.47521602 0.61872196 0.30974175
0.59566295 0.72314286 0.47957672
0.33254950 0.75371056 0.48330816
position of ions in cartesian coordinates (Angst):
4.70772300 2.47063450 4.90566670
5.82063000 4.88225610 5.17484710
2.65107100 3.53145580 6.36192140
3.28276930 5.76728070 5.08249480
3.25806120 2.19844680 5.61432250
6.07993300 3.33479280 4.68817460
2.77865890 5.16299500 6.54154980
4.93017080 6.13044360 4.57138620
3.39187230 1.16338030 6.67539550
2.34634170 1.78994630 4.52257720
6.42344320 3.36640060 3.23001770
7.17010480 2.78512090 5.53753360
1.44537950 5.58298040 7.11795650
3.82258270 5.64806920 7.48976290
3.95783430 7.95522420 5.07071020
4.75216020 6.18721960 3.09741750
5.95662950 7.23142860 4.79576720
3.32549500 7.53710560 4.83308160
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3733794E+03 (-0.1431348E+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 = 1169.50035899
-Hartree energ DENC = -2963.00230503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52771758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00454872
eigenvalues EBANDS = -266.37573986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.37939838 eV
energy without entropy = 373.37484967 energy(sigma->0) = 373.37788214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3672620E+03 (-0.3546365E+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 = 1169.50035899
-Hartree energ DENC = -2963.00230503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52771758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00462595
eigenvalues EBANDS = -633.63776819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.11744730 eV
energy without entropy = 6.11282135 energy(sigma->0) = 6.11590532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1009425E+03 (-0.1005307E+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 = 1169.50035899
-Hartree energ DENC = -2963.00230503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52771758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02466607
eigenvalues EBANDS = -734.60031399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.82505838 eV
energy without entropy = -94.84972446 energy(sigma->0) = -94.83328041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4682767E+01 (-0.4667152E+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 = 1169.50035899
-Hartree energ DENC = -2963.00230503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52771758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03357923
eigenvalues EBANDS = -739.29199399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.50782522 eV
energy without entropy = -99.54140446 energy(sigma->0) = -99.51901830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9633403E-01 (-0.9628552E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6768888 magnetization
Broyden mixing:
rms(total) = 0.22291E+01 rms(broyden)= 0.22282E+01
rms(prec ) = 0.27312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -2963.00230503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52771758
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03338934
eigenvalues EBANDS = -739.38813813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.60415926 eV
energy without entropy = -99.63754859 energy(sigma->0) = -99.61528904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8456431E+01 (-0.2987462E+01)
number of electron 49.9999999 magnetization
augmentation part 2.1068872 magnetization
Broyden mixing:
rms(total) = 0.11655E+01 rms(broyden)= 0.11652E+01
rms(prec ) = 0.12959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
1.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3063.69151931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15886979
PAW double counting = 3104.89401445 -3043.21837014
entropy T*S EENTRO = 0.01473062
eigenvalues EBANDS = -635.44096354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14772796 eV
energy without entropy = -91.16245858 energy(sigma->0) = -91.15263817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7999479E+00 (-0.1733798E+00)
number of electron 49.9999999 magnetization
augmentation part 2.0178565 magnetization
Broyden mixing:
rms(total) = 0.47961E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
1.1218 1.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3089.58913213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19258805
PAW double counting = 4736.90698308 -4675.32718074
entropy T*S EENTRO = 0.01390150
eigenvalues EBANDS = -610.68044999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34778005 eV
energy without entropy = -90.36168155 energy(sigma->0) = -90.35241388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3718783E+00 (-0.5522913E-01)
number of electron 49.9999999 magnetization
augmentation part 2.0414913 magnetization
Broyden mixing:
rms(total) = 0.16885E+00 rms(broyden)= 0.16884E+00
rms(prec ) = 0.23057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
2.1805 1.1043 1.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3104.86003538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39174596
PAW double counting = 5440.72064773 -5379.12574820
entropy T*S EENTRO = 0.01322472
eigenvalues EBANDS = -596.25124676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97590175 eV
energy without entropy = -89.98912647 energy(sigma->0) = -89.98030999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9067836E-01 (-0.1297631E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0416198 magnetization
Broyden mixing:
rms(total) = 0.43440E-01 rms(broyden)= 0.43419E-01
rms(prec ) = 0.87477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
2.3737 1.0819 1.0819 1.4919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3121.47746827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40226462
PAW double counting = 5733.13069683 -5671.58898398
entropy T*S EENTRO = 0.01318955
eigenvalues EBANDS = -580.50043232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88522339 eV
energy without entropy = -89.89841294 energy(sigma->0) = -89.88961991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.9675446E-02 (-0.3556088E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0330938 magnetization
Broyden mixing:
rms(total) = 0.29245E-01 rms(broyden)= 0.29235E-01
rms(prec ) = 0.55696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6606
2.5028 2.5028 0.9749 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3129.93791088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73443475
PAW double counting = 5749.72605777 -5688.19478583
entropy T*S EENTRO = 0.01323779
eigenvalues EBANDS = -572.35209172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87554794 eV
energy without entropy = -89.88878573 energy(sigma->0) = -89.87996054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4135424E-02 (-0.1323058E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0409071 magnetization
Broyden mixing:
rms(total) = 0.19267E-01 rms(broyden)= 0.19257E-01
rms(prec ) = 0.34681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
2.6041 2.1712 1.0810 1.0810 1.1146 1.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3132.80586459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70530674
PAW double counting = 5667.23347164 -5605.65717764
entropy T*S EENTRO = 0.01323279
eigenvalues EBANDS = -569.50416249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87968337 eV
energy without entropy = -89.89291615 energy(sigma->0) = -89.88409430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7959987E-03 (-0.3931315E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0366944 magnetization
Broyden mixing:
rms(total) = 0.99098E-02 rms(broyden)= 0.99057E-02
rms(prec ) = 0.23109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
2.9156 2.4985 1.3328 1.3328 0.9318 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3135.02283262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80276173
PAW double counting = 5693.47643861 -5631.90977980
entropy T*S EENTRO = 0.01326851
eigenvalues EBANDS = -567.37584598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88047937 eV
energy without entropy = -89.89374788 energy(sigma->0) = -89.88490220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.4718480E-02 (-0.3339583E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0372884 magnetization
Broyden mixing:
rms(total) = 0.89845E-02 rms(broyden)= 0.89784E-02
rms(prec ) = 0.14914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6075
3.2708 2.2675 2.2675 1.1313 1.1313 0.9445 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3136.91361041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80735593
PAW double counting = 5681.24098420 -5619.65934016
entropy T*S EENTRO = 0.01328855
eigenvalues EBANDS = -565.50938614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88519785 eV
energy without entropy = -89.89848639 energy(sigma->0) = -89.88962736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1444399E-02 (-0.4413882E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0372107 magnetization
Broyden mixing:
rms(total) = 0.51430E-02 rms(broyden)= 0.51425E-02
rms(prec ) = 0.95412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7571
4.5676 2.6395 2.1749 0.9596 0.9977 1.1194 1.1194 1.1180 1.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3137.67241009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82412517
PAW double counting = 5684.87457016 -5623.29427012
entropy T*S EENTRO = 0.01326918
eigenvalues EBANDS = -564.76743673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88664224 eV
energy without entropy = -89.89991143 energy(sigma->0) = -89.89106530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) :-0.3401685E-02 (-0.1152961E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0362327 magnetization
Broyden mixing:
rms(total) = 0.42715E-02 rms(broyden)= 0.42663E-02
rms(prec ) = 0.64673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
5.6598 2.7772 2.2063 1.6649 0.9355 0.9355 1.0953 1.0953 1.0451 1.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3138.35900636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82965142
PAW double counting = 5688.04292293 -5626.46521556
entropy T*S EENTRO = 0.01325887
eigenvalues EBANDS = -564.08716541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89004393 eV
energy without entropy = -89.90330280 energy(sigma->0) = -89.89446355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1754843E-02 (-0.2859032E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0363268 magnetization
Broyden mixing:
rms(total) = 0.17587E-02 rms(broyden)= 0.17578E-02
rms(prec ) = 0.28945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8585
6.2048 2.7880 2.4774 1.8250 1.0572 1.0572 1.0830 1.0830 0.9924 0.9924
0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3138.45709181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82621321
PAW double counting = 5688.60250590 -5627.02451779
entropy T*S EENTRO = 0.01327327
eigenvalues EBANDS = -563.98769173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89179877 eV
energy without entropy = -89.90507204 energy(sigma->0) = -89.89622320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.8647042E-03 (-0.1365249E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0364636 magnetization
Broyden mixing:
rms(total) = 0.14530E-02 rms(broyden)= 0.14519E-02
rms(prec ) = 0.21456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9523
7.0384 3.3164 2.5788 2.0506 1.0252 1.0252 1.3573 1.1071 1.1071 0.9301
0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3138.48203785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82488900
PAW double counting = 5688.73499212 -5627.15717584
entropy T*S EENTRO = 0.01327558
eigenvalues EBANDS = -563.96211667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89266348 eV
energy without entropy = -89.90593905 energy(sigma->0) = -89.89708867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.4968064E-03 (-0.5423834E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0366925 magnetization
Broyden mixing:
rms(total) = 0.12884E-02 rms(broyden)= 0.12881E-02
rms(prec ) = 0.16964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.2891 3.7902 2.6617 2.0954 1.6381 1.0433 1.0433 1.0992 1.0992 0.9124
0.9124 0.9441 0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3138.40510901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81997474
PAW double counting = 5687.17174316 -5625.59332310
entropy T*S EENTRO = 0.01327536
eigenvalues EBANDS = -564.03523161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89316028 eV
energy without entropy = -89.90643564 energy(sigma->0) = -89.89758540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1218516E-03 (-0.1813857E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0366849 magnetization
Broyden mixing:
rms(total) = 0.47399E-03 rms(broyden)= 0.47343E-03
rms(prec ) = 0.64487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9857
7.6333 4.0295 2.7106 2.2756 1.6477 1.0646 1.0646 1.1951 1.1951 1.0779
1.0779 0.9596 0.9596 0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3138.40593386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82021975
PAW double counting = 5687.32428974 -5625.74613600
entropy T*S EENTRO = 0.01327245
eigenvalues EBANDS = -564.03450440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89328213 eV
energy without entropy = -89.90655458 energy(sigma->0) = -89.89770628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.8877379E-04 (-0.1801676E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0365873 magnetization
Broyden mixing:
rms(total) = 0.36224E-03 rms(broyden)= 0.36183E-03
rms(prec ) = 0.47702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
7.7506 4.5150 2.7744 2.5383 1.8038 1.0607 1.0607 1.2824 1.1186 1.1186
1.0041 1.0041 0.9448 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3138.39925977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82027192
PAW double counting = 5687.52513739 -5625.94713431
entropy T*S EENTRO = 0.01327127
eigenvalues EBANDS = -564.04116759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89337091 eV
energy without entropy = -89.90664218 energy(sigma->0) = -89.89779466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2474650E-04 (-0.3199256E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0365721 magnetization
Broyden mixing:
rms(total) = 0.35262E-03 rms(broyden)= 0.35259E-03
rms(prec ) = 0.44886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9981
7.9052 4.7225 2.7086 2.7086 1.8764 1.5313 1.2441 1.2441 1.0776 1.0776
1.1013 1.1013 0.9469 0.9469 0.9315 0.8448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3138.38928003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81986129
PAW double counting = 5687.38518413 -5625.80709141
entropy T*S EENTRO = 0.01327132
eigenvalues EBANDS = -564.05085114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89339565 eV
energy without entropy = -89.90666698 energy(sigma->0) = -89.89781943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1146798E-04 (-0.2253323E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0365902 magnetization
Broyden mixing:
rms(total) = 0.11021E-03 rms(broyden)= 0.11007E-03
rms(prec ) = 0.14822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9865
7.9636 4.9472 3.0310 2.6473 2.1382 1.7376 1.1825 1.1825 1.0693 1.0693
1.0837 1.0837 0.9999 0.9999 0.9355 0.8493 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3138.38887844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81987112
PAW double counting = 5687.32405189 -5625.74588027
entropy T*S EENTRO = 0.01327200
eigenvalues EBANDS = -564.05135361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89340712 eV
energy without entropy = -89.90667912 energy(sigma->0) = -89.89783112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.3780965E-05 (-0.1481693E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0365902 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.50035899
-Hartree energ DENC = -3138.39433082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82013734
PAW double counting = 5687.37204976 -5625.79392006
entropy T*S EENTRO = 0.01327210
eigenvalues EBANDS = -564.04612941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89341090 eV
energy without entropy = -89.90668301 energy(sigma->0) = -89.89783494
--------------------------------------------------------------------------------------------------------
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 -79.7295 2 -79.6883 3 -79.6280 4 -79.4732 5 -93.0877
6 -93.1353 7 -93.1233 8 -93.4758 9 -39.6120 10 -39.6222
11 -39.6785 12 -39.7282 13 -39.6884 14 -39.5555 15 -40.7260
16 -39.6905 17 -39.6750 18 -41.1053
E-fermi : -5.6457 XC(G=0): -2.5623 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2984 2.00000
2 -23.7635 2.00000
3 -23.6582 2.00000
4 -23.0888 2.00000
5 -14.1659 2.00000
6 -13.0370 2.00000
7 -12.9677 2.00000
8 -11.2509 2.00000
9 -10.6022 2.00000
10 -10.0270 2.00000
11 -9.6910 2.00000
12 -9.3278 2.00000
13 -9.1423 2.00000
14 -8.7583 2.00000
15 -8.5844 2.00000
16 -8.3711 2.00000
17 -8.0151 2.00000
18 -7.5843 2.00000
19 -7.3338 2.00000
20 -7.0632 2.00000
21 -6.8114 2.00000
22 -6.3352 2.00001
23 -6.2031 2.00059
24 -6.1221 2.00386
25 -5.8048 1.97766
26 -0.1303 0.00000
27 0.1419 0.00000
28 0.4235 0.00000
29 0.5128 0.00000
30 0.6757 0.00000
31 1.0346 0.00000
32 1.4217 0.00000
33 1.4912 0.00000
34 1.6284 0.00000
35 1.6642 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2989 2.00000
2 -23.7641 2.00000
3 -23.6586 2.00000
4 -23.0892 2.00000
5 -14.1662 2.00000
6 -13.0373 2.00000
7 -12.9680 2.00000
8 -11.2512 2.00000
9 -10.6024 2.00000
10 -10.0266 2.00000
11 -9.6915 2.00000
12 -9.3274 2.00000
13 -9.1466 2.00000
14 -8.7591 2.00000
15 -8.5851 2.00000
16 -8.3699 2.00000
17 -8.0147 2.00000
18 -7.5848 2.00000
19 -7.3345 2.00000
20 -7.0649 2.00000
21 -6.8117 2.00000
22 -6.3353 2.00001
23 -6.2045 2.00056
24 -6.1228 2.00380
25 -5.8075 1.98457
26 -0.1095 0.00000
27 0.1789 0.00000
28 0.4330 0.00000
29 0.6349 0.00000
30 0.6954 0.00000
31 0.9971 0.00000
32 1.2140 0.00000
33 1.4774 0.00000
34 1.6112 0.00000
35 1.7137 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2989 2.00000
2 -23.7639 2.00000
3 -23.6588 2.00000
4 -23.0892 2.00000
5 -14.1640 2.00000
6 -13.0435 2.00000
7 -12.9678 2.00000
8 -11.2417 2.00000
9 -10.5921 2.00000
10 -10.0475 2.00000
11 -9.6934 2.00000
12 -9.3432 2.00000
13 -9.1398 2.00000
14 -8.7606 2.00000
15 -8.5818 2.00000
16 -8.3394 2.00000
17 -8.0220 2.00000
18 -7.5858 2.00000
19 -7.3358 2.00000
20 -7.0653 2.00000
21 -6.8046 2.00000
22 -6.3414 2.00001
23 -6.2133 2.00045
24 -6.1170 2.00429
25 -5.8166 2.00550
26 -0.0378 0.00000
27 0.1881 0.00000
28 0.4190 0.00000
29 0.5143 0.00000
30 0.9273 0.00000
31 0.9874 0.00000
32 1.0993 0.00000
33 1.2967 0.00000
34 1.6815 0.00000
35 1.7516 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2990 2.00000
2 -23.7640 2.00000
3 -23.6586 2.00000
4 -23.0893 2.00000
5 -14.1661 2.00000
6 -13.0374 2.00000
7 -12.9680 2.00000
8 -11.2514 2.00000
9 -10.6026 2.00000
10 -10.0272 2.00000
11 -9.6916 2.00000
12 -9.3281 2.00000
13 -9.1427 2.00000
14 -8.7586 2.00000
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18 -7.5852 2.00000
19 -7.3342 2.00000
20 -7.0642 2.00000
21 -6.8119 2.00000
22 -6.3359 2.00001
23 -6.2036 2.00058
24 -6.1232 2.00377
25 -5.8067 1.98265
26 -0.0856 0.00000
27 0.1438 0.00000
28 0.4970 0.00000
29 0.5659 0.00000
30 0.6737 0.00000
31 0.8193 0.00000
32 1.3435 0.00000
33 1.4078 0.00000
34 1.6141 0.00000
35 1.7716 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2988 2.00000
2 -23.7640 2.00000
3 -23.6586 2.00000
4 -23.0893 2.00000
5 -14.1640 2.00000
6 -13.0435 2.00000
7 -12.9678 2.00000
8 -11.2415 2.00000
9 -10.5917 2.00000
10 -10.0467 2.00000
11 -9.6934 2.00000
12 -9.3424 2.00000
13 -9.1437 2.00000
14 -8.7609 2.00000
15 -8.5820 2.00000
16 -8.3378 2.00000
17 -8.0208 2.00000
18 -7.5857 2.00000
19 -7.3354 2.00000
20 -7.0659 2.00000
21 -6.8046 2.00000
22 -6.3408 2.00001
23 -6.2141 2.00044
24 -6.1169 2.00430
25 -5.8185 2.00936
26 -0.0372 0.00000
27 0.2671 0.00000
28 0.4156 0.00000
29 0.6528 0.00000
30 0.8456 0.00000
31 1.0637 0.00000
32 1.1718 0.00000
33 1.3342 0.00000
34 1.4734 0.00000
35 1.6092 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2988 2.00000
2 -23.7639 2.00000
3 -23.6587 2.00000
4 -23.0893 2.00000
5 -14.1640 2.00000
6 -13.0435 2.00000
7 -12.9678 2.00000
8 -11.2416 2.00000
9 -10.5922 2.00000
10 -10.0473 2.00000
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12 -9.3431 2.00000
13 -9.1398 2.00000
14 -8.7606 2.00000
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16 -8.3392 2.00000
17 -8.0220 2.00000
18 -7.5858 2.00000
19 -7.3354 2.00000
20 -7.0654 2.00000
21 -6.8046 2.00000
22 -6.3416 2.00001
23 -6.2131 2.00045
24 -6.1175 2.00425
25 -5.8173 2.00694
26 -0.0299 0.00000
27 0.1992 0.00000
28 0.5154 0.00000
29 0.5966 0.00000
30 0.8247 0.00000
31 0.9707 0.00000
32 1.1129 0.00000
33 1.3081 0.00000
34 1.5639 0.00000
35 1.6007 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2989 2.00000
2 -23.7640 2.00000
3 -23.6587 2.00000
4 -23.0892 2.00000
5 -14.1661 2.00000
6 -13.0373 2.00000
7 -12.9680 2.00000
8 -11.2512 2.00000
9 -10.6022 2.00000
10 -10.0266 2.00000
11 -9.6916 2.00000
12 -9.3273 2.00000
13 -9.1465 2.00000
14 -8.7590 2.00000
15 -8.5852 2.00000
16 -8.3698 2.00000
17 -8.0145 2.00000
18 -7.5850 2.00000
19 -7.3338 2.00000
20 -7.0650 2.00000
21 -6.8117 2.00000
22 -6.3353 2.00001
23 -6.2043 2.00057
24 -6.1233 2.00376
25 -5.8085 1.98710
26 -0.1011 0.00000
27 0.1725 0.00000
28 0.5137 0.00000
29 0.6547 0.00000
30 0.8143 0.00000
31 0.9082 0.00000
32 1.2619 0.00000
33 1.3484 0.00000
34 1.4663 0.00000
35 1.7120 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2985 2.00000
2 -23.7637 2.00000
3 -23.6583 2.00000
4 -23.0888 2.00000
5 -14.1639 2.00000
6 -13.0433 2.00000
7 -12.9677 2.00000
8 -11.2410 2.00000
9 -10.5914 2.00000
10 -10.0463 2.00000
11 -9.6933 2.00000
12 -9.3419 2.00000
13 -9.1434 2.00000
14 -8.7606 2.00000
15 -8.5816 2.00000
16 -8.3374 2.00000
17 -8.0204 2.00000
18 -7.5847 2.00000
19 -7.3346 2.00000
20 -7.0655 2.00000
21 -6.8040 2.00000
22 -6.3404 2.00001
23 -6.2130 2.00045
24 -6.1170 2.00430
25 -5.8187 2.00972
26 -0.0510 0.00000
27 0.2627 0.00000
28 0.5114 0.00000
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30 0.9270 0.00000
31 1.0485 0.00000
32 1.2635 0.00000
33 1.3495 0.00000
34 1.3947 0.00000
35 1.5046 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 -0.028 -0.024 0.003 0.035 0.030 -0.003
-16.772 20.581 0.035 0.031 -0.003 -0.045 -0.039 0.004
-0.028 0.035 -10.257 0.012 -0.053 12.671 -0.015 0.070
-0.024 0.031 0.012 -10.244 0.048 -0.015 12.654 -0.064
0.003 -0.003 -0.053 0.048 -10.364 0.070 -0.064 12.814
0.035 -0.045 12.671 -0.015 0.070 -15.572 0.021 -0.095
0.030 -0.039 -0.015 12.654 -0.064 0.021 -15.549 0.087
-0.003 0.004 0.070 -0.064 12.814 -0.095 0.087 -15.764
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.102 0.083 -0.013 0.041 0.034 -0.005
0.584 0.142 0.091 0.078 -0.009 0.019 0.015 -0.002
0.102 0.091 2.282 -0.030 0.113 0.285 -0.017 0.073
0.083 0.078 -0.030 2.268 -0.086 -0.017 0.270 -0.064
-0.013 -0.009 0.113 -0.086 2.502 0.073 -0.064 0.432
0.041 0.019 0.285 -0.017 0.073 0.040 -0.005 0.021
0.034 0.015 -0.017 0.270 -0.064 -0.005 0.037 -0.018
-0.005 -0.002 0.073 -0.064 0.432 0.021 -0.018 0.083
------------------------ 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 575.18717 1219.53633 -625.22530 6.43756 -63.18774 -526.04014
Hartree 1188.03292 1674.05337 276.30895 -5.75865 -48.63181 -344.97553
E(xc) -204.01731 -203.62734 -204.88317 0.00095 0.03225 -0.42558
Local -2334.42375 -3454.28444 -245.30120 0.31897 113.64711 857.34741
n-local 15.48327 13.61746 16.08413 1.64861 -1.09670 0.17567
augment 6.99829 7.09442 7.83567 -0.22507 0.00849 0.43501
Kinetic 738.26632 737.96079 764.05371 -4.40472 -1.04358 14.93478
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9400234 1.8836554 -3.5941486 -1.9823372 -0.2719765 1.4516363
in kB -11.1191481 3.0179500 -5.7584634 -3.1760557 -0.4357547 2.3257787
external PRESSURE = -4.6198872 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
-----------------------------------------------------------------------------------------------
-.500E+02 0.182E+03 0.818E+02 0.511E+02 -.193E+03 -.917E+02 -.941E+00 0.113E+02 0.987E+01 0.313E-04 -.376E-03 -.164E-03
-.197E+03 -.708E+02 -.582E+02 0.210E+03 0.774E+02 0.788E+02 -.130E+02 -.672E+01 -.207E+02 -.105E-03 0.518E-04 -.286E-03
0.166E+03 0.766E+02 -.136E+03 -.181E+03 -.822E+02 0.146E+03 0.149E+02 0.576E+01 -.104E+02 -.860E-04 -.268E-04 0.186E-03
0.142E+03 -.119E+03 0.967E+02 -.156E+03 0.124E+03 -.117E+03 0.152E+02 -.454E+01 0.204E+02 0.243E-03 0.236E-03 0.202E-03
0.874E+02 0.164E+03 -.865E+01 -.892E+02 -.167E+03 0.847E+01 0.167E+01 0.292E+01 0.336E+00 0.151E-03 -.325E-03 -.121E-03
-.171E+03 0.801E+02 0.670E+02 0.174E+03 -.800E+02 -.678E+02 -.228E+01 -.197E+00 0.750E+00 0.972E-05 -.475E-03 -.145E-03
0.923E+02 -.908E+02 -.151E+03 -.909E+02 0.925E+02 0.154E+03 -.135E+01 -.199E+01 -.266E+01 0.148E-03 0.410E-03 -.188E-03
-.530E+02 -.151E+03 0.878E+02 0.592E+02 0.150E+03 -.940E+02 -.687E+01 0.316E+00 0.600E+01 -.569E-03 0.320E-03 -.123E-03
0.394E+01 0.403E+02 -.341E+02 -.362E+01 -.426E+02 0.363E+02 -.270E+00 0.218E+01 -.228E+01 -.433E-05 -.465E-04 -.982E-06
0.361E+02 0.266E+02 0.330E+02 -.382E+02 -.276E+02 -.354E+02 0.197E+01 0.879E+00 0.240E+01 0.298E-04 -.333E-04 0.142E-05
-.258E+02 0.868E+01 0.497E+02 0.265E+02 -.875E+01 -.526E+02 -.716E+00 -.888E-01 0.304E+01 0.676E-05 -.269E-04 -.228E-04
-.440E+02 0.229E+02 -.196E+02 0.464E+02 -.241E+02 0.214E+02 -.234E+01 0.116E+01 -.184E+01 0.131E-05 -.177E-04 -.778E-05
0.423E+02 -.196E+02 -.278E+02 -.447E+02 0.205E+02 0.285E+02 0.267E+01 -.786E+00 -.127E+01 0.222E-04 0.979E-05 0.477E-04
-.167E+02 -.221E+02 -.507E+02 0.189E+02 0.229E+02 0.529E+02 -.217E+01 -.107E+01 -.197E+01 -.236E-04 0.265E-04 0.246E-04
-.103E+02 -.432E+02 -.562E+01 0.129E+02 0.463E+02 0.664E+01 -.336E+01 -.258E+01 -.148E+01 -.623E-05 0.139E-04 -.102E-04
-.245E+01 -.161E+02 0.549E+02 0.200E+01 0.161E+02 -.581E+02 0.364E+00 -.179E+00 0.316E+01 -.349E-06 0.443E-04 -.104E-04
-.344E+02 -.400E+02 0.197E+01 0.358E+02 0.420E+02 -.112E+01 -.214E+01 -.204E+01 -.291E+00 -.700E-04 0.466E-04 -.422E-04
0.299E+02 -.354E+02 0.143E+02 -.330E+02 0.344E+02 -.153E+02 0.387E+01 0.231E+01 0.125E+01 0.408E-04 -.257E-04 0.164E-04
-----------------------------------------------------------------------------------------------
-.514E+01 -.662E+01 -.424E+01 0.426E-13 0.924E-13 -.515E-13 0.513E+01 0.662E+01 0.427E+01 -.180E-03 -.195E-03 -.645E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70772 2.47063 4.90567 0.147418 -0.152780 -0.045483
5.82063 4.88226 5.17485 0.040038 -0.121263 -0.110966
2.65107 3.53146 6.36192 0.108999 0.066819 0.218719
3.28277 5.76728 5.08249 1.106357 -0.335946 -0.053927
3.25806 2.19845 5.61432 -0.110795 0.023338 0.150346
6.07993 3.33479 4.68817 0.064205 -0.082602 -0.041778
2.77866 5.16300 6.54155 0.051450 -0.216559 0.158745
4.93017 6.13044 4.57139 -0.646248 -0.228232 -0.168496
3.39187 1.16338 6.67540 0.047752 -0.061447 -0.073626
2.34634 1.78995 4.52258 -0.149076 -0.062397 -0.021511
6.42344 3.36640 3.23002 -0.034978 -0.153140 0.149679
7.17010 2.78512 5.53753 -0.011331 -0.035282 -0.064902
1.44538 5.58298 7.11796 0.263523 0.094309 -0.591816
3.82258 5.64807 7.48976 0.046660 -0.312301 0.222771
3.95783 7.95522 5.07071 -0.769067 0.521103 -0.462624
4.75216 6.18722 3.09742 -0.093230 -0.223296 -0.062494
5.95663 7.23143 4.79577 -0.803908 -0.021048 0.548763
3.32549 7.53711 4.83308 0.742231 1.300723 0.248599
-----------------------------------------------------------------------------------
total drift: -0.014714 0.003317 0.028639
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8934109034 eV
energy without entropy= -89.9066830057 energy(sigma->0) = -89.89783494
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.005 4.223
2 1.243 2.963 0.006 4.213
3 1.236 2.972 0.005 4.213
4 1.249 2.922 0.006 4.177
5 0.673 0.957 0.310 1.940
6 0.674 0.960 0.309 1.944
7 0.670 0.951 0.296 1.917
8 0.669 0.905 0.266 1.839
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.151
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.149
14 0.153 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.146 0.002 0.000 0.147
--------------------------------------------------
tot 9.16 15.62 1.20 25.98
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 161.362
User time (sec): 160.466
System time (sec): 0.896
Elapsed time (sec): 161.537
Maximum memory used (kb): 893292.
Average memory used (kb): N/A
Minor page faults: 165815
Major page faults: 0
Voluntary context switches: 3160