iterations/neb0_image05_iter280_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 09:34:26
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 0.273 0.493- 6 1.63 5 1.64
2 0.607 0.505 0.528- 6 1.65 8 1.65
3 0.249 0.364 0.622- 5 1.63 7 1.64
4 0.172 0.606 0.520- 18 0.97 7 1.65
5 0.325 0.235 0.557- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.614 0.349 0.475- 12 1.49 11 1.49 1 1.63 2 1.65
7 0.233 0.526 0.651- 13 1.48 14 1.50 3 1.64 4 1.65
8 0.580 0.655 0.464- 17 1.48 15 1.49 16 1.50 2 1.65
9 0.343 0.139 0.668- 5 1.48
10 0.243 0.178 0.447- 5 1.49
11 0.646 0.350 0.329- 6 1.49
12 0.715 0.278 0.558- 6 1.49
13 0.129 0.548 0.754- 7 1.48
14 0.365 0.574 0.702- 7 1.50
15 0.542 0.747 0.575- 8 1.49
16 0.470 0.648 0.363- 8 1.50
17 0.701 0.702 0.393- 8 1.48
18 0.205 0.593 0.430- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470709830 0.273319730 0.492795860
0.607033840 0.505200530 0.527998510
0.249111210 0.364474000 0.622267050
0.171567030 0.606269630 0.520387570
0.325128380 0.235450940 0.557250410
0.614322740 0.349390290 0.475264160
0.232788670 0.525550940 0.651018920
0.580305380 0.655282880 0.464163680
0.343068110 0.139483070 0.668436860
0.242931070 0.178068740 0.447267070
0.645712710 0.349507060 0.329096970
0.714656680 0.277608870 0.558073150
0.129076320 0.547946930 0.753535370
0.365157840 0.573912150 0.701815610
0.542161260 0.747364970 0.574789140
0.469881290 0.648408150 0.363252740
0.701461970 0.702009080 0.393195340
0.205011720 0.593270180 0.430449800
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)
0.47070983 0.27331973 0.49279586
0.60703384 0.50520053 0.52799851
0.24911121 0.36447400 0.62226705
0.17156703 0.60626963 0.52038757
0.32512838 0.23545094 0.55725041
0.61432274 0.34939029 0.47526416
0.23278867 0.52555094 0.65101892
0.58030538 0.65528288 0.46416368
0.34306811 0.13948307 0.66843686
0.24293107 0.17806874 0.44726707
0.64571271 0.34950706 0.32909697
0.71465668 0.27760887 0.55807315
0.12907632 0.54794693 0.75353537
0.36515784 0.57391215 0.70181561
0.54216126 0.74736497 0.57478914
0.46988129 0.64840815 0.36325274
0.70146197 0.70200908 0.39319534
0.20501172 0.59327018 0.43044980
position of ions in cartesian coordinates (Angst):
4.70709830 2.73319730 4.92795860
6.07033840 5.05200530 5.27998510
2.49111210 3.64474000 6.22267050
1.71567030 6.06269630 5.20387570
3.25128380 2.35450940 5.57250410
6.14322740 3.49390290 4.75264160
2.32788670 5.25550940 6.51018920
5.80305380 6.55282880 4.64163680
3.43068110 1.39483070 6.68436860
2.42931070 1.78068740 4.47267070
6.45712710 3.49507060 3.29096970
7.14656680 2.77608870 5.58073150
1.29076320 5.47946930 7.53535370
3.65157840 5.73912150 7.01815610
5.42161260 7.47364970 5.74789140
4.69881290 6.48408150 3.63252740
7.01461970 7.02009080 3.93195340
2.05011720 5.93270180 4.30449800
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4066 (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) : 0.3681926E+03 (-0.1431306E+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 = 895.32881989
-Hartree energ DENC = -2689.11141612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91250489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01324700
eigenvalues EBANDS = -270.64888374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.19259592 eV
energy without entropy = 368.20584291 energy(sigma->0) = 368.19701158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639745E+03 (-0.3508774E+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 = 895.32881989
-Hartree energ DENC = -2689.11141612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91250489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00992915
eigenvalues EBANDS = -634.64660640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.21804941 eV
energy without entropy = 4.20812025 energy(sigma->0) = 4.21473969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9948428E+02 (-0.9913465E+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 = 895.32881989
-Hartree energ DENC = -2689.11141612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91250489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02184823
eigenvalues EBANDS = -734.14280672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26623184 eV
energy without entropy = -95.28808007 energy(sigma->0) = -95.27351458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4917225E+01 (-0.4904781E+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 = 895.32881989
-Hartree energ DENC = -2689.11141612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91250489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02502323
eigenvalues EBANDS = -739.06320649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18345661 eV
energy without entropy = -100.20847984 energy(sigma->0) = -100.19179768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9878231E-01 (-0.9873743E-01)
number of electron 49.9999973 magnetization
augmentation part 2.6743080 magnetization
Broyden mixing:
rms(total) = 0.22271E+01 rms(broyden)= 0.22260E+01
rms(prec ) = 0.27383E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2689.11141612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91250489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02471411
eigenvalues EBANDS = -739.16167968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28223891 eV
energy without entropy = -100.30695302 energy(sigma->0) = -100.29047695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8672891E+01 (-0.3106792E+01)
number of electron 49.9999976 magnetization
augmentation part 2.1098271 magnetization
Broyden mixing:
rms(total) = 0.11760E+01 rms(broyden)= 0.11756E+01
rms(prec ) = 0.13095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2792.03725495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68775111
PAW double counting = 3111.33996121 -3049.76026411
entropy T*S EENTRO = 0.02642760
eigenvalues EBANDS = -632.82993945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60934750 eV
energy without entropy = -91.63577510 energy(sigma->0) = -91.61815670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8304175E+00 (-0.1753068E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0247522 magnetization
Broyden mixing:
rms(total) = 0.48416E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.59090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
1.1271 1.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2817.94815118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76801687
PAW double counting = 4746.22621131 -4684.75687710
entropy T*S EENTRO = 0.02536183
eigenvalues EBANDS = -608.05746279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77892998 eV
energy without entropy = -90.80429180 energy(sigma->0) = -90.78738392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3808947E+00 (-0.5469495E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0458683 magnetization
Broyden mixing:
rms(total) = 0.17007E+00 rms(broyden)= 0.17005E+00
rms(prec ) = 0.23142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.1864 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2833.19127105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01833121
PAW double counting = 5472.06870567 -5410.60655559
entropy T*S EENTRO = 0.02363840
eigenvalues EBANDS = -593.67485503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39803531 eV
energy without entropy = -90.42167372 energy(sigma->0) = -90.40591478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8680300E-01 (-0.1258953E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0498261 magnetization
Broyden mixing:
rms(total) = 0.45968E-01 rms(broyden)= 0.45934E-01
rms(prec ) = 0.91802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
2.2956 1.1538 1.1538 1.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2848.81351157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02038931
PAW double counting = 5774.64568640 -5713.23881671
entropy T*S EENTRO = 0.02533167
eigenvalues EBANDS = -578.91428250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31123231 eV
energy without entropy = -90.33656398 energy(sigma->0) = -90.31967620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7877753E-02 (-0.2517000E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0432055 magnetization
Broyden mixing:
rms(total) = 0.30769E-01 rms(broyden)= 0.30744E-01
rms(prec ) = 0.63289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
2.3025 1.8074 1.0686 1.0686 0.7306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2854.47215820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26881694
PAW double counting = 5803.90458943 -5742.50919912
entropy T*S EENTRO = 0.02370438
eigenvalues EBANDS = -573.48307908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30335456 eV
energy without entropy = -90.32705894 energy(sigma->0) = -90.31125602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9131039E-03 (-0.7259959E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0406551 magnetization
Broyden mixing:
rms(total) = 0.18590E-01 rms(broyden)= 0.18585E-01
rms(prec ) = 0.42079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
2.3753 2.3753 1.1310 1.1310 0.9017 0.7507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2858.36343558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37945925
PAW double counting = 5788.73972053 -5727.33051508
entropy T*S EENTRO = 0.02404607
eigenvalues EBANDS = -569.71751394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30426766 eV
energy without entropy = -90.32831373 energy(sigma->0) = -90.31228302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3420171E-02 (-0.4712228E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0451247 magnetization
Broyden mixing:
rms(total) = 0.11054E-01 rms(broyden)= 0.11047E-01
rms(prec ) = 0.26110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
2.6299 2.4590 1.1135 1.1135 0.9939 0.9939 0.7120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2860.57541990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39935825
PAW double counting = 5755.88344601 -5694.45010915
entropy T*S EENTRO = 0.02406195
eigenvalues EBANDS = -567.55299606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30768783 eV
energy without entropy = -90.33174978 energy(sigma->0) = -90.31570848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2726603E-02 (-0.1055432E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0446005 magnetization
Broyden mixing:
rms(total) = 0.85536E-02 rms(broyden)= 0.85532E-02
rms(prec ) = 0.18328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
3.3889 2.4954 1.7079 1.1068 1.1068 1.0220 0.9349 0.7444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2862.37941259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44209657
PAW double counting = 5754.11292266 -5692.67742716
entropy T*S EENTRO = 0.02399397
eigenvalues EBANDS = -565.79655897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31041443 eV
energy without entropy = -90.33440840 energy(sigma->0) = -90.31841242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.4681775E-02 (-0.2280909E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0425043 magnetization
Broyden mixing:
rms(total) = 0.57316E-02 rms(broyden)= 0.57264E-02
rms(prec ) = 0.10148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
4.2699 2.6441 2.1301 1.0209 1.0209 1.0848 1.0848 0.8668 0.7582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2864.23107211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47127237
PAW double counting = 5757.39069586 -5695.95397675
entropy T*S EENTRO = 0.02407097
eigenvalues EBANDS = -563.98005762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31509621 eV
energy without entropy = -90.33916718 energy(sigma->0) = -90.32311987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.2548906E-02 (-0.4259023E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0429769 magnetization
Broyden mixing:
rms(total) = 0.30491E-02 rms(broyden)= 0.30472E-02
rms(prec ) = 0.57328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7354
5.1192 2.6059 2.4284 1.0958 1.0958 1.1995 1.1995 1.0169 0.7964 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2864.48267837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46236380
PAW double counting = 5754.51169250 -5693.07308175
entropy T*S EENTRO = 0.02398663
eigenvalues EBANDS = -563.72389900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31764512 eV
energy without entropy = -90.34163174 energy(sigma->0) = -90.32564066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2299363E-02 (-0.6700748E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0437572 magnetization
Broyden mixing:
rms(total) = 0.33768E-02 rms(broyden)= 0.33740E-02
rms(prec ) = 0.48863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7980
6.0570 2.8099 2.2643 1.8551 1.0080 1.0080 1.1175 1.1175 0.9542 0.7929
0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2864.69434041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46197178
PAW double counting = 5755.15001735 -5693.71175991
entropy T*S EENTRO = 0.02402372
eigenvalues EBANDS = -563.51382808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31994448 eV
energy without entropy = -90.34396819 energy(sigma->0) = -90.32795238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7376218E-03 (-0.9952563E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0436085 magnetization
Broyden mixing:
rms(total) = 0.16190E-02 rms(broyden)= 0.16186E-02
rms(prec ) = 0.25190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
6.6053 3.0810 2.5088 1.9449 1.0839 1.0839 1.1641 1.1641 1.0710 0.9840
0.7778 0.7778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2864.64975313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45533037
PAW double counting = 5753.85497535 -5692.41640873
entropy T*S EENTRO = 0.02399978
eigenvalues EBANDS = -563.55279683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32068210 eV
energy without entropy = -90.34468188 energy(sigma->0) = -90.32868203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.5324016E-03 (-0.1343166E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0433798 magnetization
Broyden mixing:
rms(total) = 0.99502E-03 rms(broyden)= 0.99285E-03
rms(prec ) = 0.14259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
7.0968 3.3983 2.5499 2.1333 1.0332 1.0332 1.3412 1.1121 1.1121 0.9819
0.9819 0.7803 0.7803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2864.69368926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45634584
PAW double counting = 5756.34303221 -5694.90460754
entropy T*S EENTRO = 0.02402344
eigenvalues EBANDS = -563.51029027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32121450 eV
energy without entropy = -90.34523794 energy(sigma->0) = -90.32922231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1839248E-03 (-0.1661561E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0433414 magnetization
Broyden mixing:
rms(total) = 0.91048E-03 rms(broyden)= 0.91041E-03
rms(prec ) = 0.12120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9163
7.4537 3.8647 2.6336 2.3469 1.5893 1.0825 1.0825 1.1349 1.1349 1.0075
1.0075 0.9368 0.7764 0.7764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2864.68702664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45578488
PAW double counting = 5756.41059085 -5694.97226746
entropy T*S EENTRO = 0.02401619
eigenvalues EBANDS = -563.51646733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32139843 eV
energy without entropy = -90.34541462 energy(sigma->0) = -90.32940382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.8619301E-04 (-0.1562604E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0432686 magnetization
Broyden mixing:
rms(total) = 0.41412E-03 rms(broyden)= 0.41388E-03
rms(prec ) = 0.57691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9314
7.6569 4.3630 2.5769 2.5164 1.7822 1.1008 1.1008 1.1179 1.1179 1.1683
0.7748 0.7748 0.9398 0.9901 0.9901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2864.67853292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45555392
PAW double counting = 5756.23809855 -5694.79981098
entropy T*S EENTRO = 0.02401522
eigenvalues EBANDS = -563.52477950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32148462 eV
energy without entropy = -90.34549984 energy(sigma->0) = -90.32948969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3103678E-04 (-0.1291565E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0433857 magnetization
Broyden mixing:
rms(total) = 0.42464E-03 rms(broyden)= 0.42414E-03
rms(prec ) = 0.54451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9224
7.7931 4.5445 2.5965 2.5965 2.0684 1.0933 1.0933 1.0569 1.0569 1.2797
1.0836 1.0836 0.7785 0.7785 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2864.66275787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45485623
PAW double counting = 5755.78318337 -5694.34470706
entropy T*S EENTRO = 0.02401295
eigenvalues EBANDS = -563.54007436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32151566 eV
energy without entropy = -90.34552861 energy(sigma->0) = -90.32951997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1066575E-04 (-0.2179271E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0433845 magnetization
Broyden mixing:
rms(total) = 0.31599E-03 rms(broyden)= 0.31597E-03
rms(prec ) = 0.40239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9376
7.9633 4.7143 2.9160 2.5690 1.9852 1.7114 1.1794 1.1794 1.0991 1.0991
1.1029 1.1029 0.7737 0.7737 0.9217 0.9217 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2864.66701580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45519568
PAW double counting = 5755.69997699 -5694.26156048
entropy T*S EENTRO = 0.02401556
eigenvalues EBANDS = -563.53610936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32152632 eV
energy without entropy = -90.34554188 energy(sigma->0) = -90.32953151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3409747E-05 (-0.2783895E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0433845 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.32881989
-Hartree energ DENC = -2864.66665633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45516102
PAW double counting = 5755.63968989 -5694.20125451
entropy T*S EENTRO = 0.02401566
eigenvalues EBANDS = -563.53645654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32152973 eV
energy without entropy = -90.34554539 energy(sigma->0) = -90.32953495
--------------------------------------------------------------------------------------------------------
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 -79.8147 2 -79.7047 3 -79.6541 4 -79.5401 5 -93.1201
6 -93.1890 7 -92.8841 8 -92.8012 9 -39.6454 10 -39.6875
11 -39.7206 12 -39.7531 13 -39.4181 14 -39.4170 15 -39.8123
16 -39.7910 17 -39.7865 18 -43.9194
E-fermi : -5.7771 XC(G=0): -2.6383 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2214 2.00000
2 -23.9955 2.00000
3 -23.6698 2.00000
4 -23.3837 2.00000
5 -14.1509 2.00000
6 -13.4172 2.00000
7 -12.6286 2.00000
8 -11.7446 2.00000
9 -10.5569 2.00000
10 -9.6387 2.00000
11 -9.5340 2.00000
12 -9.2538 2.00000
13 -8.8890 2.00000
14 -8.7728 2.00000
15 -8.4109 2.00000
16 -8.0754 2.00000
17 -7.8158 2.00000
18 -7.7303 2.00000
19 -7.3292 2.00000
20 -6.9460 2.00000
21 -6.8476 2.00000
22 -6.4786 2.00001
23 -6.3680 2.00024
24 -5.9678 2.03928
25 -5.9301 1.96125
26 -0.0509 0.00000
27 0.0774 0.00000
28 0.3723 0.00000
29 0.6397 0.00000
30 0.6885 0.00000
31 1.3151 0.00000
32 1.4132 0.00000
33 1.5484 0.00000
34 1.6029 0.00000
35 1.7315 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2219 2.00000
2 -23.9960 2.00000
3 -23.6703 2.00000
4 -23.3842 2.00000
5 -14.1511 2.00000
6 -13.4177 2.00000
7 -12.6289 2.00000
8 -11.7449 2.00000
9 -10.5574 2.00000
10 -9.6371 2.00000
11 -9.5339 2.00000
12 -9.2533 2.00000
13 -8.8950 2.00000
14 -8.7739 2.00000
15 -8.4086 2.00000
16 -8.0810 2.00000
17 -7.8139 2.00000
18 -7.7261 2.00000
19 -7.3306 2.00000
20 -6.9502 2.00000
21 -6.8478 2.00000
22 -6.4798 2.00001
23 -6.3689 2.00023
24 -5.9688 2.04059
25 -5.9311 1.96391
26 0.0382 0.00000
27 0.1695 0.00000
28 0.3663 0.00000
29 0.5729 0.00000
30 0.8703 0.00000
31 1.0103 0.00000
32 1.2964 0.00000
33 1.4659 0.00000
34 1.6395 0.00000
35 1.7450 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2220 2.00000
2 -23.9959 2.00000
3 -23.6703 2.00000
4 -23.3842 2.00000
5 -14.1509 2.00000
6 -13.4176 2.00000
7 -12.6297 2.00000
8 -11.7446 2.00000
9 -10.5542 2.00000
10 -9.6447 2.00000
11 -9.5322 2.00000
12 -9.2535 2.00000
13 -8.8876 2.00000
14 -8.7739 2.00000
15 -8.4158 2.00000
16 -8.0793 2.00000
17 -7.8131 2.00000
18 -7.7319 2.00000
19 -7.3287 2.00000
20 -6.9439 2.00000
21 -6.8491 2.00000
22 -6.4778 2.00001
23 -6.3722 2.00021
24 -5.9670 2.03817
25 -5.9290 1.95800
26 -0.0392 0.00000
27 0.2075 0.00000
28 0.5092 0.00000
29 0.5647 0.00000
30 0.6915 0.00000
31 1.0086 0.00000
32 1.4106 0.00000
33 1.4994 0.00000
34 1.5577 0.00000
35 1.6551 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2219 2.00000
2 -23.9960 2.00000
3 -23.6703 2.00000
4 -23.3842 2.00000
5 -14.1511 2.00000
6 -13.4176 2.00000
7 -12.6290 2.00000
8 -11.7450 2.00000
9 -10.5573 2.00000
10 -9.6390 2.00000
11 -9.5344 2.00000
12 -9.2542 2.00000
13 -8.8894 2.00000
14 -8.7733 2.00000
15 -8.4115 2.00000
16 -8.0758 2.00000
17 -7.8165 2.00000
18 -7.7308 2.00000
19 -7.3300 2.00000
20 -6.9468 2.00000
21 -6.8485 2.00000
22 -6.4795 2.00001
23 -6.3686 2.00024
24 -5.9684 2.04008
25 -5.9311 1.96395
26 -0.0399 0.00000
27 0.0788 0.00000
28 0.4789 0.00000
29 0.6745 0.00000
30 0.7432 0.00000
31 1.0311 0.00000
32 1.3989 0.00000
33 1.4345 0.00000
34 1.6058 0.00000
35 1.6530 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2218 2.00000
2 -23.9961 2.00000
3 -23.6703 2.00000
4 -23.3842 2.00000
5 -14.1508 2.00000
6 -13.4178 2.00000
7 -12.6295 2.00000
8 -11.7445 2.00000
9 -10.5543 2.00000
10 -9.6426 2.00000
11 -9.5316 2.00000
12 -9.2525 2.00000
13 -8.8930 2.00000
14 -8.7745 2.00000
15 -8.4130 2.00000
16 -8.0843 2.00000
17 -7.8107 2.00000
18 -7.7268 2.00000
19 -7.3294 2.00000
20 -6.9472 2.00000
21 -6.8489 2.00000
22 -6.4782 2.00001
23 -6.3723 2.00021
24 -5.9671 2.03832
25 -5.9292 1.95858
26 0.0533 0.00000
27 0.2248 0.00000
28 0.5680 0.00000
29 0.6437 0.00000
30 0.7144 0.00000
31 1.1163 0.00000
32 1.2782 0.00000
33 1.3118 0.00000
34 1.4175 0.00000
35 1.5007 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2217 2.00000
2 -23.9959 2.00000
3 -23.6703 2.00000
4 -23.3844 2.00000
5 -14.1509 2.00000
6 -13.4176 2.00000
7 -12.6297 2.00000
8 -11.7446 2.00000
9 -10.5542 2.00000
10 -9.6446 2.00000
11 -9.5323 2.00000
12 -9.2534 2.00000
13 -8.8875 2.00000
14 -8.7738 2.00000
15 -8.4159 2.00000
16 -8.0793 2.00000
17 -7.8129 2.00000
18 -7.7318 2.00000
19 -7.3286 2.00000
20 -6.9439 2.00000
21 -6.8496 2.00000
22 -6.4777 2.00001
23 -6.3721 2.00021
24 -5.9668 2.03791
25 -5.9290 1.95801
26 -0.0299 0.00000
27 0.1682 0.00000
28 0.5697 0.00000
29 0.7169 0.00000
30 0.8016 0.00000
31 1.0180 0.00000
32 1.1174 0.00000
33 1.4013 0.00000
34 1.4564 0.00000
35 1.6023 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2219 2.00000
2 -23.9960 2.00000
3 -23.6703 2.00000
4 -23.3842 2.00000
5 -14.1511 2.00000
6 -13.4176 2.00000
7 -12.6289 2.00000
8 -11.7449 2.00000
9 -10.5574 2.00000
10 -9.6370 2.00000
11 -9.5340 2.00000
12 -9.2532 2.00000
13 -8.8949 2.00000
14 -8.7739 2.00000
15 -8.4087 2.00000
16 -8.0810 2.00000
17 -7.8136 2.00000
18 -7.7261 2.00000
19 -7.3306 2.00000
20 -6.9501 2.00000
21 -6.8480 2.00000
22 -6.4799 2.00001
23 -6.3688 2.00023
24 -5.9685 2.04014
25 -5.9314 1.96483
26 0.0387 0.00000
27 0.1501 0.00000
28 0.5061 0.00000
29 0.5864 0.00000
30 0.9566 0.00000
31 1.0128 0.00000
32 1.1907 0.00000
33 1.2899 0.00000
34 1.5870 0.00000
35 1.6444 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2215 2.00000
2 -23.9955 2.00000
3 -23.6699 2.00000
4 -23.3839 2.00000
5 -14.1507 2.00000
6 -13.4176 2.00000
7 -12.6294 2.00000
8 -11.7441 2.00000
9 -10.5540 2.00000
10 -9.6423 2.00000
11 -9.5315 2.00000
12 -9.2521 2.00000
13 -8.8927 2.00000
14 -8.7740 2.00000
15 -8.4126 2.00000
16 -8.0840 2.00000
17 -7.8100 2.00000
18 -7.7263 2.00000
19 -7.3289 2.00000
20 -6.9465 2.00000
21 -6.8485 2.00000
22 -6.4777 2.00001
23 -6.3715 2.00022
24 -5.9664 2.03728
25 -5.9290 1.95782
26 0.0681 0.00000
27 0.1758 0.00000
28 0.6230 0.00000
29 0.7323 0.00000
30 0.8938 0.00000
31 1.0888 0.00000
32 1.2068 0.00000
33 1.2453 0.00000
34 1.3020 0.00000
35 1.5130 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
13.702 -16.790 -0.019 -0.023 0.001 0.024 0.029 -0.001
-16.790 20.605 0.025 0.029 -0.001 -0.031 -0.037 0.001
-0.019 0.025 -10.273 0.012 -0.055 12.693 -0.015 0.074
-0.023 0.029 0.012 -10.257 0.042 -0.015 12.672 -0.056
0.001 -0.001 -0.055 0.042 -10.387 0.074 -0.056 12.846
0.024 -0.031 12.693 -0.015 0.074 -15.603 0.021 -0.099
0.029 -0.037 -0.015 12.672 -0.056 0.021 -15.575 0.075
-0.001 0.001 0.074 -0.056 12.846 -0.099 0.075 -15.809
total augmentation occupancy for first ion, spin component: 1
3.031 0.585 0.068 0.079 -0.003 0.027 0.032 -0.001
0.585 0.141 0.063 0.074 -0.003 0.012 0.014 -0.001
0.068 0.063 2.269 -0.028 0.117 0.281 -0.016 0.076
0.079 0.074 -0.028 2.261 -0.081 -0.016 0.264 -0.057
-0.003 -0.003 0.117 -0.081 2.518 0.076 -0.057 0.440
0.027 0.012 0.281 -0.016 0.076 0.039 -0.005 0.022
0.032 0.014 -0.016 0.264 -0.057 -0.005 0.035 -0.016
-0.001 -0.001 0.076 -0.057 0.440 0.022 -0.016 0.085
------------------------ 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 743.94048 870.84970 -719.46331 -65.78641 -34.28857 -301.82063
Hartree 1415.95674 1336.40949 112.30793 -33.96362 -28.58269 -205.33069
E(xc) -204.29208 -203.70031 -204.33668 -0.07501 0.02293 -0.27078
Local -2746.22707 -2768.98373 29.36248 95.06144 64.58656 494.19893
n-local 16.18626 15.77420 17.79644 -0.53861 -0.11214 0.19554
augment 7.77961 7.08292 6.86763 0.27917 -0.13853 0.61601
Kinetic 756.82244 732.80039 746.56722 5.14192 -1.82368 11.67270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3005597 -2.2342788 -3.3652306 0.1188814 -0.3361319 -0.7389231
in kB -3.6859046 -3.5797108 -5.3916962 0.1904691 -0.5385430 -1.1838858
external PRESSURE = -4.2191039 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
-----------------------------------------------------------------------------------------------
-.386E+02 0.142E+03 0.778E+02 0.389E+02 -.150E+03 -.873E+02 -.358E+00 0.798E+01 0.942E+01 0.195E-03 -.923E-04 0.201E-03
-.111E+03 -.663E+02 -.740E+02 0.115E+03 0.672E+02 0.968E+02 -.410E+01 -.114E+01 -.228E+02 -.207E-05 -.250E-03 -.153E-03
0.119E+03 0.751E+02 -.101E+03 -.131E+03 -.807E+02 0.109E+03 0.122E+02 0.566E+01 -.808E+01 -.159E-03 0.564E-04 0.446E-03
0.128E+03 -.148E+03 0.632E+02 -.156E+03 0.169E+03 -.506E+02 0.276E+02 -.210E+02 -.125E+02 0.442E-03 -.581E-03 0.520E-03
0.652E+02 0.162E+03 -.296E+01 -.667E+02 -.165E+03 0.373E+01 0.145E+01 0.318E+01 -.691E+00 -.577E-03 0.724E-04 0.551E-03
-.141E+03 0.769E+02 0.605E+02 0.144E+03 -.780E+02 -.619E+02 -.283E+01 0.116E+01 0.136E+01 0.401E-03 0.305E-03 0.324E-04
0.197E+02 -.783E+02 -.135E+03 -.198E+02 0.803E+02 0.139E+03 0.177E-01 -.189E+01 -.303E+01 0.289E-03 -.480E-03 0.601E-03
-.219E+02 -.144E+03 0.552E+02 0.216E+02 0.147E+03 -.569E+02 0.103E+00 -.270E+01 0.167E+01 -.139E-03 -.756E-05 0.507E-04
0.769E+00 0.400E+02 -.352E+02 -.314E+00 -.422E+02 0.377E+02 -.368E+00 0.207E+01 -.244E+01 -.267E-04 -.181E-04 0.833E-04
0.293E+02 0.304E+02 0.329E+02 -.311E+02 -.316E+02 -.353E+02 0.175E+01 0.124E+01 0.234E+01 0.108E-04 -.149E-06 0.311E-04
-.212E+02 0.931E+01 0.495E+02 0.219E+02 -.937E+01 -.525E+02 -.642E+00 0.932E-02 0.306E+01 -.257E-05 0.126E-05 -.231E-04
-.383E+02 0.277E+02 -.195E+02 0.405E+02 -.292E+02 0.213E+02 -.216E+01 0.155E+01 -.180E+01 -.279E-05 0.355E-04 0.269E-04
0.307E+02 -.125E+02 -.430E+02 -.331E+02 0.130E+02 0.454E+02 0.231E+01 -.519E+00 -.225E+01 0.485E-04 -.295E-04 0.444E-04
-.224E+02 -.248E+02 -.363E+02 0.251E+02 0.258E+02 0.371E+02 -.272E+01 -.976E+00 -.111E+01 -.431E-04 -.523E-05 0.767E-04
-.305E+00 -.357E+02 -.234E+02 -.468E+00 0.377E+02 0.257E+02 0.823E+00 -.194E+01 -.235E+01 -.587E-04 0.380E-04 0.259E-04
0.164E+02 -.175E+02 0.378E+02 -.186E+02 0.174E+02 -.398E+02 0.219E+01 0.108E+00 0.207E+01 -.160E-04 0.378E-04 -.301E-04
-.300E+02 -.242E+02 0.238E+02 0.328E+02 0.253E+02 -.254E+02 -.260E+01 -.996E+00 0.154E+01 -.631E-04 0.593E-05 -.298E-04
-.140E+02 -.460E+01 0.978E+02 0.168E+02 0.365E+01 -.106E+03 -.268E+01 0.965E+00 0.785E+01 0.188E-03 -.968E-04 -.356E-03
-----------------------------------------------------------------------------------------------
-.299E+02 0.726E+01 0.277E+02 -.355E-14 0.826E-13 -.426E-13 0.299E+02 -.724E+01 -.277E+02 0.485E-03 -.101E-02 0.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70710 2.73320 4.92796 -0.069081 0.047744 -0.021888
6.07034 5.05201 5.27999 0.008914 -0.169690 -0.001308
2.49111 3.64474 6.22267 -0.046693 0.075883 -0.122712
1.71567 6.06270 5.20388 0.045973 0.001929 0.064314
3.25128 2.35451 5.57250 -0.072331 -0.085475 0.082375
6.14323 3.49390 4.75264 0.055863 0.056217 -0.031968
2.32789 5.25551 6.51019 -0.093360 0.071395 0.072225
5.80305 6.55283 4.64164 -0.154181 0.014864 -0.021753
3.43068 1.39483 6.68437 0.086770 -0.182859 0.049912
2.42931 1.78069 4.47267 -0.030889 0.040229 0.005752
6.45713 3.49507 3.29097 0.052312 -0.044738 0.086702
7.14657 2.77609 5.58073 0.049063 0.028948 -0.040422
1.29076 5.47947 7.53535 -0.098554 -0.060918 0.134348
3.65158 5.73912 7.01816 -0.071861 0.058562 -0.253086
5.42161 7.47365 5.74789 0.049478 0.004462 -0.039710
4.69881 6.48408 3.63253 -0.068391 0.011153 0.037615
7.01462 7.02009 3.93195 0.192239 0.120215 -0.029146
2.05012 5.93270 4.30450 0.164727 0.012079 0.028751
-----------------------------------------------------------------------------------
total drift: 0.004491 0.010071 -0.028937
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3215297319 eV
energy without entropy= -90.3455453883 energy(sigma->0) = -90.32953495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.986 0.004 4.223
2 1.238 2.964 0.006 4.207
3 1.234 2.980 0.005 4.219
4 1.243 2.950 0.010 4.203
5 0.671 0.961 0.316 1.948
6 0.672 0.957 0.309 1.938
7 0.673 0.959 0.302 1.934
8 0.690 0.982 0.202 1.874
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.18 15.75 1.15 26.08
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): 162.251
User time (sec): 161.460
System time (sec): 0.792
Elapsed time (sec): 162.462
Maximum memory used (kb): 886088.
Average memory used (kb): N/A
Minor page faults: 121701
Major page faults: 0
Voluntary context switches: 3717