iterations/neb0_image02_iter19_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 2024.09.29 21:20:56
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 0.469 0.238 0.474- 5 1.65 6 1.66
2 0.552 0.476 0.372- 6 1.65 8 1.66
3 0.332 0.376 0.660- 5 1.63 7 1.65
4 0.283 0.638 0.610- 18 1.02 7 1.64
5 0.329 0.246 0.562- 9 1.50 10 1.50 3 1.63 1 1.65
6 0.600 0.330 0.432- 11 1.50 12 1.51 2 1.65 1 1.66
7 0.271 0.517 0.720- 13 1.49 14 1.50 4 1.64 3 1.65
8 0.523 0.639 0.378- 16 1.47 17 1.48 15 1.50 2 1.66
9 0.321 0.122 0.645- 5 1.50
10 0.214 0.255 0.466- 5 1.50
11 0.672 0.247 0.329- 6 1.50
12 0.688 0.344 0.554- 6 1.51
13 0.124 0.495 0.736- 7 1.49
14 0.343 0.539 0.850- 7 1.50
15 0.387 0.696 0.352- 8 1.50
16 0.603 0.702 0.272- 8 1.47
17 0.565 0.685 0.513- 8 1.48
18 0.335 0.726 0.604- 4 1.02
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)
0.468729110 0.238102350 0.474391170
0.551826200 0.476180880 0.372023200
0.332353120 0.376483310 0.660263050
0.283051990 0.637779350 0.609677030
0.329054450 0.246206860 0.561724900
0.599999920 0.329913110 0.431984770
0.270501960 0.517012180 0.719797240
0.523409750 0.639286180 0.378187770
0.320638720 0.122215600 0.645278400
0.213682970 0.255108830 0.466267430
0.672196570 0.246903590 0.329296130
0.687523590 0.344262160 0.554161650
0.124120980 0.495486930 0.736322000
0.342543440 0.538911380 0.850069460
0.387074340 0.696223600 0.352298390
0.603215320 0.701696710 0.272005220
0.564921590 0.685141260 0.513147380
0.335242140 0.725603670 0.604162800
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)
0.46872911 0.23810235 0.47439117
0.55182620 0.47618088 0.37202320
0.33235312 0.37648331 0.66026305
0.28305199 0.63777935 0.60967703
0.32905445 0.24620686 0.56172490
0.59999992 0.32991311 0.43198477
0.27050196 0.51701218 0.71979724
0.52340975 0.63928618 0.37818777
0.32063872 0.12221560 0.64527840
0.21368297 0.25510883 0.46626743
0.67219657 0.24690359 0.32929613
0.68752359 0.34426216 0.55416165
0.12412098 0.49548693 0.73632200
0.34254344 0.53891138 0.85006946
0.38707434 0.69622360 0.35229839
0.60321532 0.70169671 0.27200522
0.56492159 0.68514126 0.51314738
0.33524214 0.72560367 0.60416280
position of ions in cartesian coordinates (Angst):
4.68729110 2.38102350 4.74391170
5.51826200 4.76180880 3.72023200
3.32353120 3.76483310 6.60263050
2.83051990 6.37779350 6.09677030
3.29054450 2.46206860 5.61724900
5.99999920 3.29913110 4.31984770
2.70501960 5.17012180 7.19797240
5.23409750 6.39286180 3.78187770
3.20638720 1.22215600 6.45278400
2.13682970 2.55108830 4.66267430
6.72196570 2.46903590 3.29296130
6.87523590 3.44262160 5.54161650
1.24120980 4.95486930 7.36322000
3.42543440 5.38911380 8.50069460
3.87074340 6.96223600 3.52298390
6.03215320 7.01696710 2.72005220
5.64921590 6.85141260 5.13147380
3.35242140 7.25603670 6.04162800
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 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 : 624
total energy-change (2. order) : 0.3649446E+03 (-0.1427312E+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 = 880.63342715
-Hartree energ DENC = -2679.48578894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.67562456
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00489130
eigenvalues EBANDS = -268.60842111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.94455095 eV
energy without entropy = 364.93965965 energy(sigma->0) = 364.94292051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3617081E+03 (-0.3484928E+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 = 880.63342715
-Hartree energ DENC = -2679.48578894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.67562456
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00322545
eigenvalues EBANDS = -630.31482755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23647865 eV
energy without entropy = 3.23325321 energy(sigma->0) = 3.23540350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9844642E+02 (-0.9810881E+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 = 880.63342715
-Hartree energ DENC = -2679.48578894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.67562456
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01949745
eigenvalues EBANDS = -728.77751952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.20994131 eV
energy without entropy = -95.22943876 energy(sigma->0) = -95.21644046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4569146E+01 (-0.4557038E+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 = 880.63342715
-Hartree energ DENC = -2679.48578894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.67562456
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02737053
eigenvalues EBANDS = -733.35453868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.77908738 eV
energy without entropy = -99.80645792 energy(sigma->0) = -99.78821090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9102895E-01 (-0.9097825E-01)
number of electron 50.0000001 magnetization
augmentation part 2.6707187 magnetization
Broyden mixing:
rms(total) = 0.22022E+01 rms(broyden)= 0.22012E+01
rms(prec ) = 0.27140E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2679.48578894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.67562456
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02692071
eigenvalues EBANDS = -733.44511780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.87011633 eV
energy without entropy = -99.89703704 energy(sigma->0) = -99.87908990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8550257E+01 (-0.3083639E+01)
number of electron 49.9999997 magnetization
augmentation part 2.1068865 magnetization
Broyden mixing:
rms(total) = 0.11528E+01 rms(broyden)= 0.11524E+01
rms(prec ) = 0.12866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2781.68329156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.36738746
PAW double counting = 3078.52895221 -3016.93010684
entropy T*S EENTRO = 0.01903034
eigenvalues EBANDS = -627.89040977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31985980 eV
energy without entropy = -91.33889015 energy(sigma->0) = -91.32620325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8044308E+00 (-0.1795706E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0213729 magnetization
Broyden mixing:
rms(total) = 0.48171E+00 rms(broyden)= 0.48164E+00
rms(prec ) = 0.58955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
1.1406 1.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2806.55842753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.36627748
PAW double counting = 4643.80828812 -4582.31748395
entropy T*S EENTRO = 0.01906208
eigenvalues EBANDS = -604.10172358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51542904 eV
energy without entropy = -90.53449112 energy(sigma->0) = -90.52178306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3837800E+00 (-0.5952993E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0453448 magnetization
Broyden mixing:
rms(total) = 0.16641E+00 rms(broyden)= 0.16640E+00
rms(prec ) = 0.22840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
2.1842 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2821.32243459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.59077000
PAW double counting = 5338.28120183 -5276.78887756
entropy T*S EENTRO = 0.01846460
eigenvalues EBANDS = -590.17935163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13164900 eV
energy without entropy = -90.15011360 energy(sigma->0) = -90.13780387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8640009E-01 (-0.1367334E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0475658 magnetization
Broyden mixing:
rms(total) = 0.44229E-01 rms(broyden)= 0.44205E-01
rms(prec ) = 0.87381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.3444 1.1032 1.1032 1.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2837.33440966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61192078
PAW double counting = 5624.58777290 -5563.15470909
entropy T*S EENTRO = 0.01843687
eigenvalues EBANDS = -575.04283906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04524892 eV
energy without entropy = -90.06368578 energy(sigma->0) = -90.05139454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7096164E-02 (-0.3736698E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0381919 magnetization
Broyden mixing:
rms(total) = 0.30099E-01 rms(broyden)= 0.30087E-01
rms(prec ) = 0.54585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.2507 2.2507 0.9003 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2845.30169430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95165317
PAW double counting = 5661.14662818 -5599.72644839
entropy T*S EENTRO = 0.01855594
eigenvalues EBANDS = -567.39542571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03815275 eV
energy without entropy = -90.05670870 energy(sigma->0) = -90.04433807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3783254E-02 (-0.6134512E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0394983 magnetization
Broyden mixing:
rms(total) = 0.15485E-01 rms(broyden)= 0.15484E-01
rms(prec ) = 0.34404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.6318 1.9978 1.0623 1.0623 1.1945 1.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2847.28251370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94998820
PAW double counting = 5615.11833746 -5553.66991653
entropy T*S EENTRO = 0.01856241
eigenvalues EBANDS = -565.44497219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04193601 eV
energy without entropy = -90.06049842 energy(sigma->0) = -90.04812348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3218675E-02 (-0.5638377E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0428112 magnetization
Broyden mixing:
rms(total) = 0.11499E-01 rms(broyden)= 0.11491E-01
rms(prec ) = 0.22640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
2.6302 2.6302 0.9499 1.1322 1.1322 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2849.63038056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01383048
PAW double counting = 5609.67225065 -5548.21157102
entropy T*S EENTRO = 0.01855688
eigenvalues EBANDS = -563.17641946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04515468 eV
energy without entropy = -90.06371156 energy(sigma->0) = -90.05134031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2954674E-02 (-0.9290353E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0429730 magnetization
Broyden mixing:
rms(total) = 0.77296E-02 rms(broyden)= 0.77292E-02
rms(prec ) = 0.15015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6770
3.5546 2.2837 2.2170 0.9390 1.0840 1.0840 1.1267 1.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2850.55473541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99888163
PAW double counting = 5589.22662127 -5527.76020540
entropy T*S EENTRO = 0.01858251
eigenvalues EBANDS = -562.24583230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04810936 eV
energy without entropy = -90.06669186 energy(sigma->0) = -90.05430352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3091490E-02 (-0.1873251E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0408500 magnetization
Broyden mixing:
rms(total) = 0.58916E-02 rms(broyden)= 0.58867E-02
rms(prec ) = 0.95837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6839
4.1810 2.5801 2.2504 1.0370 1.0370 1.1092 1.1092 0.9696 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2852.14661358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04145493
PAW double counting = 5603.23229420 -5541.76778006
entropy T*S EENTRO = 0.01858306
eigenvalues EBANDS = -560.69771773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05120085 eV
energy without entropy = -90.06978391 energy(sigma->0) = -90.05739520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1985022E-02 (-0.4403516E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0410945 magnetization
Broyden mixing:
rms(total) = 0.24188E-02 rms(broyden)= 0.24173E-02
rms(prec ) = 0.47648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7772
5.2890 2.6995 2.2460 1.4532 1.0717 1.0717 1.0866 1.0866 0.9327 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2852.35621747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03682415
PAW double counting = 5601.23867419 -5539.77374322
entropy T*S EENTRO = 0.01855026
eigenvalues EBANDS = -560.48585213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05318587 eV
energy without entropy = -90.07173613 energy(sigma->0) = -90.05936929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1473541E-02 (-0.2962574E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0415879 magnetization
Broyden mixing:
rms(total) = 0.28908E-02 rms(broyden)= 0.28892E-02
rms(prec ) = 0.41726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8537
6.0113 2.9946 2.3928 1.8965 1.1087 1.1087 0.9259 1.0063 1.0063 0.9698
0.9698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2852.50002188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03440030
PAW double counting = 5600.20476199 -5538.73853703
entropy T*S EENTRO = 0.01852673
eigenvalues EBANDS = -560.34236785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05465941 eV
energy without entropy = -90.07318614 energy(sigma->0) = -90.06083498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8880698E-03 (-0.9453953E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0419461 magnetization
Broyden mixing:
rms(total) = 0.20106E-02 rms(broyden)= 0.20104E-02
rms(prec ) = 0.27085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9323
6.7130 3.3074 2.6265 2.0720 1.0434 1.0434 1.4157 1.0957 1.0957 0.9235
0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2852.53937880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03121939
PAW double counting = 5600.47404560 -5539.00678644
entropy T*S EENTRO = 0.01851859
eigenvalues EBANDS = -560.30174416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05554748 eV
energy without entropy = -90.07406607 energy(sigma->0) = -90.06172034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3249194E-03 (-0.1787969E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0413917 magnetization
Broyden mixing:
rms(total) = 0.16035E-02 rms(broyden)= 0.16010E-02
rms(prec ) = 0.20894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9290
7.0454 3.6372 2.5908 2.2712 1.5802 1.0183 1.0183 1.0846 1.0846 1.0003
1.0003 0.9147 0.8313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2852.57885411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03328775
PAW double counting = 5602.99006548 -5541.52356108
entropy T*S EENTRO = 0.01852148
eigenvalues EBANDS = -560.26391026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05587240 eV
energy without entropy = -90.07439388 energy(sigma->0) = -90.06204622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9738501E-04 (-0.1984739E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0413935 magnetization
Broyden mixing:
rms(total) = 0.12512E-02 rms(broyden)= 0.12512E-02
rms(prec ) = 0.15622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9662
7.2712 4.0966 2.7584 2.4012 1.8500 1.0358 1.0358 1.1690 1.1690 1.0255
1.0255 0.9224 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2852.54170199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03160576
PAW double counting = 5602.44008657 -5540.97343495
entropy T*S EENTRO = 0.01851492
eigenvalues EBANDS = -560.29961843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05596978 eV
energy without entropy = -90.07448470 energy(sigma->0) = -90.06214142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.6261853E-04 (-0.3004837E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0414483 magnetization
Broyden mixing:
rms(total) = 0.37140E-03 rms(broyden)= 0.36980E-03
rms(prec ) = 0.44519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9163
7.4407 4.2684 2.5798 2.5798 1.8765 1.0402 1.0402 1.1443 1.1443 1.1185
0.9443 0.9443 0.8558 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2852.53269060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03159162
PAW double counting = 5602.26834744 -5540.80186293
entropy T*S EENTRO = 0.01850966
eigenvalues EBANDS = -560.30850594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05603240 eV
energy without entropy = -90.07454206 energy(sigma->0) = -90.06220229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1328100E-04 (-0.2565874E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0414379 magnetization
Broyden mixing:
rms(total) = 0.25445E-03 rms(broyden)= 0.25435E-03
rms(prec ) = 0.32729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
7.7039 4.5363 2.7579 2.5256 1.8702 1.5043 1.0359 1.0359 1.0714 1.0714
1.0979 1.0979 0.9462 0.9462 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2852.53186473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03152096
PAW double counting = 5601.96250446 -5540.49616109
entropy T*S EENTRO = 0.01851088
eigenvalues EBANDS = -560.30913451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05604568 eV
energy without entropy = -90.07455657 energy(sigma->0) = -90.06221598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1574096E-04 (-0.2342244E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0415071 magnetization
Broyden mixing:
rms(total) = 0.21538E-03 rms(broyden)= 0.21529E-03
rms(prec ) = 0.28396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9093
7.7336 4.6712 2.7617 2.1688 2.1688 1.9498 1.0349 1.0349 1.0265 1.0265
1.1271 1.1271 1.1087 0.9359 0.8934 0.8934 0.7952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2852.52366302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03103253
PAW double counting = 5601.55748375 -5540.09104380
entropy T*S EENTRO = 0.01851187
eigenvalues EBANDS = -560.31696110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05606142 eV
energy without entropy = -90.07457329 energy(sigma->0) = -90.06223205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5016622E-05 (-0.5860763E-07)
number of electron 49.9999998 magnetization
augmentation part 2.0415071 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.63342715
-Hartree energ DENC = -2852.52836549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03121948
PAW double counting = 5601.54453845 -5540.07815429
entropy T*S EENTRO = 0.01851251
eigenvalues EBANDS = -560.31239545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05606644 eV
energy without entropy = -90.07457895 energy(sigma->0) = -90.06223728
--------------------------------------------------------------------------------------------------------
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 -79.5284 2 -79.7416 3 -79.6427 4 -79.7093 5 -93.0950
6 -93.1761 7 -93.0514 8 -92.7972 9 -39.6324 10 -39.5803
11 -39.5462 12 -39.5155 13 -39.4546 14 -39.6100 15 -39.7224
16 -39.6430 17 -39.7853 18 -43.6087
E-fermi : -5.6872 XC(G=0): -2.6559 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0923 2.00000
2 -23.8454 2.00000
3 -23.5729 2.00000
4 -23.2284 2.00000
5 -14.0561 2.00000
6 -13.5085 2.00000
7 -12.6742 2.00000
8 -11.5799 2.00000
9 -10.5336 2.00000
10 -9.7983 2.00000
11 -9.3552 2.00000
12 -9.2373 2.00000
13 -8.9257 2.00000
14 -8.5046 2.00000
15 -8.4503 2.00000
16 -8.1495 2.00000
17 -7.7955 2.00000
18 -7.4521 2.00000
19 -7.1023 2.00000
20 -6.8715 2.00000
21 -6.8313 2.00000
22 -6.3934 2.00001
23 -6.2839 2.00020
24 -6.0579 2.02492
25 -5.8446 1.97339
26 -0.2265 0.00000
27 0.0386 0.00000
28 0.4933 0.00000
29 0.6258 0.00000
30 0.7096 0.00000
31 1.2147 0.00000
32 1.3091 0.00000
33 1.4889 0.00000
34 1.5730 0.00000
35 1.7950 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.0927 2.00000
2 -23.8459 2.00000
3 -23.5734 2.00000
4 -23.2289 2.00000
5 -14.0563 2.00000
6 -13.5088 2.00000
7 -12.6746 2.00000
8 -11.5804 2.00000
9 -10.5333 2.00000
10 -9.7979 2.00000
11 -9.3577 2.00000
12 -9.2378 2.00000
13 -8.9257 2.00000
14 -8.5046 2.00000
15 -8.4501 2.00000
16 -8.1498 2.00000
17 -7.7969 2.00000
18 -7.4527 2.00000
19 -7.1044 2.00000
20 -6.8728 2.00000
21 -6.8329 2.00000
22 -6.3947 2.00001
23 -6.2855 2.00020
24 -6.0522 2.02698
25 -5.8502 1.98761
26 -0.2037 0.00000
27 0.1212 0.00000
28 0.5320 0.00000
29 0.6762 0.00000
30 0.7664 0.00000
31 0.9361 0.00000
32 1.2962 0.00000
33 1.3889 0.00000
34 1.6168 0.00000
35 1.6916 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.0929 2.00000
2 -23.8459 2.00000
3 -23.5734 2.00000
4 -23.2289 2.00000
5 -14.0553 2.00000
6 -13.5086 2.00000
7 -12.6775 2.00000
8 -11.5805 2.00000
9 -10.5300 2.00000
10 -9.7970 2.00000
11 -9.3553 2.00000
12 -9.2418 2.00000
13 -8.9252 2.00000
14 -8.5064 2.00000
15 -8.4542 2.00000
16 -8.1509 2.00000
17 -7.7984 2.00000
18 -7.4513 2.00000
19 -7.1039 2.00000
20 -6.8687 2.00000
21 -6.8270 2.00000
22 -6.3993 2.00001
23 -6.2818 2.00022
24 -6.0587 2.02465
25 -5.8395 1.95925
26 -0.2271 0.00000
27 0.0568 0.00000
28 0.4467 0.00000
29 0.6256 0.00000
30 0.8901 0.00000
31 1.0102 0.00000
32 1.1604 0.00000
33 1.4286 0.00000
34 1.5317 0.00000
35 1.6739 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.0929 2.00000
2 -23.8459 2.00000
3 -23.5734 2.00000
4 -23.2288 2.00000
5 -14.0564 2.00000
6 -13.5086 2.00000
7 -12.6747 2.00000
8 -11.5806 2.00000
9 -10.5334 2.00000
10 -9.7989 2.00000
11 -9.3566 2.00000
12 -9.2374 2.00000
13 -8.9259 2.00000
14 -8.5039 2.00000
15 -8.4504 2.00000
16 -8.1508 2.00000
17 -7.7963 2.00000
18 -7.4530 2.00000
19 -7.1047 2.00000
20 -6.8699 2.00000
21 -6.8323 2.00000
22 -6.3943 2.00001
23 -6.2848 2.00020
24 -6.0591 2.02449
25 -5.8460 1.97703
26 -0.2067 0.00000
27 0.1362 0.00000
28 0.4616 0.00000
29 0.6734 0.00000
30 0.7119 0.00000
31 1.0497 0.00000
32 1.2576 0.00000
33 1.4467 0.00000
34 1.5551 0.00000
35 1.6589 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.0927 2.00000
2 -23.8458 2.00000
3 -23.5736 2.00000
4 -23.2289 2.00000
5 -14.0552 2.00000
6 -13.5086 2.00000
7 -12.6775 2.00000
8 -11.5804 2.00000
9 -10.5294 2.00000
10 -9.7963 2.00000
11 -9.3574 2.00000
12 -9.2419 2.00000
13 -8.9247 2.00000
14 -8.5057 2.00000
15 -8.4537 2.00000
16 -8.1505 2.00000
17 -7.7991 2.00000
18 -7.4510 2.00000
19 -7.1051 2.00000
20 -6.8694 2.00000
21 -6.8278 2.00000
22 -6.3998 2.00001
23 -6.2828 2.00021
24 -6.0519 2.02709
25 -5.8445 1.97311
26 -0.2154 0.00000
27 0.1128 0.00000
28 0.5649 0.00000
29 0.6602 0.00000
30 0.8704 0.00000
31 1.0094 0.00000
32 1.1784 0.00000
33 1.2784 0.00000
34 1.5364 0.00000
35 1.6075 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.0926 2.00000
2 -23.8458 2.00000
3 -23.5734 2.00000
4 -23.2291 2.00000
5 -14.0553 2.00000
6 -13.5084 2.00000
7 -12.6775 2.00000
8 -11.5806 2.00000
9 -10.5296 2.00000
10 -9.7974 2.00000
11 -9.3561 2.00000
12 -9.2417 2.00000
13 -8.9249 2.00000
14 -8.5052 2.00000
15 -8.4539 2.00000
16 -8.1517 2.00000
17 -7.7986 2.00000
18 -7.4514 2.00000
19 -7.1052 2.00000
20 -6.8666 2.00000
21 -6.8272 2.00000
22 -6.3995 2.00001
23 -6.2820 2.00022
24 -6.0588 2.02460
25 -5.8397 1.95971
26 -0.1884 0.00000
27 0.0829 0.00000
28 0.4609 0.00000
29 0.6898 0.00000
30 0.8340 0.00000
31 0.9981 0.00000
32 1.1601 0.00000
33 1.3176 0.00000
34 1.5293 0.00000
35 1.6877 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.0927 2.00000
2 -23.8459 2.00000
3 -23.5734 2.00000
4 -23.2290 2.00000
5 -14.0563 2.00000
6 -13.5086 2.00000
7 -12.6748 2.00000
8 -11.5806 2.00000
9 -10.5327 2.00000
10 -9.7982 2.00000
11 -9.3586 2.00000
12 -9.2376 2.00000
13 -8.9253 2.00000
14 -8.5033 2.00000
15 -8.4498 2.00000
16 -8.1505 2.00000
17 -7.7972 2.00000
18 -7.4528 2.00000
19 -7.1061 2.00000
20 -6.8704 2.00000
21 -6.8328 2.00000
22 -6.3950 2.00001
23 -6.2858 2.00019
24 -6.0526 2.02684
25 -5.8507 1.98884
26 -0.1907 0.00000
27 0.1812 0.00000
28 0.5947 0.00000
29 0.6502 0.00000
30 0.8745 0.00000
31 0.9559 0.00000
32 1.2040 0.00000
33 1.3001 0.00000
34 1.4807 0.00000
35 1.6270 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.0924 2.00000
2 -23.8455 2.00000
3 -23.5730 2.00000
4 -23.2286 2.00000
5 -14.0551 2.00000
6 -13.5082 2.00000
7 -12.6773 2.00000
8 -11.5802 2.00000
9 -10.5286 2.00000
10 -9.7964 2.00000
11 -9.3579 2.00000
12 -9.2414 2.00000
13 -8.9240 2.00000
14 -8.5042 2.00000
15 -8.4528 2.00000
16 -8.1510 2.00000
17 -7.7991 2.00000
18 -7.4506 2.00000
19 -7.1061 2.00000
20 -6.8668 2.00000
21 -6.8269 2.00000
22 -6.3998 2.00001
23 -6.2824 2.00021
24 -6.0519 2.02709
25 -5.8444 1.97268
26 -0.1832 0.00000
27 0.1334 0.00000
28 0.5830 0.00000
29 0.6084 0.00000
30 0.9564 0.00000
31 1.1023 0.00000
32 1.1814 0.00000
33 1.3242 0.00000
34 1.4852 0.00000
35 1.6043 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
13.653 -16.728 -0.046 -0.022 0.006 0.058 0.027 -0.007
-16.728 20.524 0.059 0.028 -0.007 -0.074 -0.035 0.009
-0.046 0.059 -10.221 0.011 -0.036 12.621 -0.015 0.048
-0.022 0.028 0.011 -10.220 0.059 -0.015 12.620 -0.079
0.006 -0.007 -0.036 0.059 -10.312 0.048 -0.079 12.743
0.058 -0.074 12.621 -0.015 0.048 -15.504 0.020 -0.065
0.027 -0.035 -0.015 12.620 -0.079 0.020 -15.501 0.106
-0.007 0.009 0.048 -0.079 12.743 -0.065 0.106 -15.668
total augmentation occupancy for first ion, spin component: 1
2.993 0.563 0.158 0.074 -0.019 0.064 0.030 -0.008
0.563 0.138 0.151 0.070 -0.018 0.030 0.014 -0.003
0.158 0.151 2.260 -0.017 0.067 0.280 -0.014 0.049
0.074 0.070 -0.017 2.278 -0.115 -0.014 0.282 -0.082
-0.019 -0.018 0.067 -0.115 2.444 0.049 -0.082 0.407
0.064 0.030 0.280 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.014 0.282 -0.082 -0.004 0.041 -0.023
-0.008 -0.003 0.049 -0.082 0.407 0.014 -0.023 0.076
------------------------ 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 -56.86963 1063.69412 -126.19315 -74.97675 -44.70755 -589.69749
Hartree 715.95997 1451.19213 685.38432 -61.88139 -23.24833 -431.15122
E(xc) -203.86991 -202.84756 -204.00279 0.07539 -0.04233 -0.31608
Local -1247.06212 -3057.74860 -1154.21337 143.23565 65.72688 1009.84014
n-local 15.92220 16.36188 15.86802 -0.82551 -0.97085 0.24500
augment 7.82552 5.99908 8.30438 -0.38502 0.22018 0.36049
Kinetic 756.34667 708.38739 763.87281 -4.68832 4.01451 9.80746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2142348 -7.4285005 -3.4467194 0.5540494 0.9924907 -0.9116946
in kB -6.7519515 -11.9017751 -5.5222557 0.8876855 1.5901461 -1.4606964
external PRESSURE = -8.0586608 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.184E+03 0.638E+02 0.357E+02 -.203E+03 -.727E+02 -.232E+01 0.191E+02 0.891E+01 0.242E-03 -.791E-04 0.207E-03
-.639E+02 -.422E+02 0.133E+03 0.611E+02 0.387E+02 -.146E+03 0.259E+01 0.335E+01 0.131E+02 0.249E-03 0.208E-03 0.565E-03
0.196E+02 0.514E+02 -.132E+03 -.714E+01 -.527E+02 0.140E+03 -.124E+02 0.139E+01 -.865E+01 -.184E-03 -.204E-03 0.860E-04
0.894E+02 -.146E+03 0.240E+02 -.108E+03 0.139E+03 -.455E+02 0.193E+02 0.957E+01 0.211E+02 -.218E-04 0.870E-04 0.270E-03
0.117E+03 0.134E+03 -.170E+01 -.119E+03 -.135E+03 0.136E+01 0.256E+01 0.159E+01 0.112E+00 -.343E-03 -.975E-04 0.325E-03
-.162E+03 0.585E+02 0.233E+02 0.166E+03 -.611E+02 -.220E+02 -.356E+01 0.227E+01 -.116E+01 0.549E-03 -.445E-03 0.217E-03
0.770E+02 -.367E+02 -.152E+03 -.795E+02 0.369E+02 0.155E+03 0.247E+01 -.418E+00 -.299E+01 -.189E-04 0.267E-04 -.151E-04
-.148E+02 -.135E+03 0.471E+02 0.163E+02 0.141E+03 -.472E+02 -.134E+01 -.578E+01 0.150E+00 -.286E-04 0.751E-03 0.568E-04
0.118E+02 0.421E+02 -.255E+02 -.120E+02 -.445E+02 0.272E+02 0.170E+00 0.256E+01 -.174E+01 -.392E-04 -.779E-05 -.135E-04
0.441E+02 0.128E+02 0.283E+02 -.463E+02 -.126E+02 -.302E+02 0.237E+01 -.181E+00 0.198E+01 -.185E-05 -.400E-04 0.814E-04
-.330E+02 0.273E+02 0.319E+02 0.343E+02 -.286E+02 -.340E+02 -.148E+01 0.177E+01 0.207E+01 0.214E-04 -.390E-04 0.302E-04
-.417E+02 0.344E+01 -.308E+02 0.433E+02 -.299E+01 0.330E+02 -.177E+01 -.225E+00 -.247E+01 0.127E-04 -.278E-04 -.216E-04
0.491E+02 0.133E+01 -.194E+02 -.522E+02 -.173E+01 0.199E+02 0.312E+01 0.452E+00 -.322E+00 0.144E-04 -.145E-04 0.161E-04
-.113E+02 -.110E+02 -.467E+02 0.127E+02 0.116E+02 0.491E+02 -.147E+01 -.384E+00 -.267E+01 -.166E-04 0.559E-05 -.203E-04
0.268E+02 -.263E+02 0.229E+02 -.296E+02 0.270E+02 -.234E+02 0.274E+01 -.126E+01 0.549E+00 0.766E-04 0.486E-04 0.260E-04
-.229E+02 -.267E+02 0.315E+02 0.251E+02 0.282E+02 -.341E+02 -.172E+01 -.139E+01 0.236E+01 -.192E-04 0.618E-04 0.258E-04
-.241E+02 -.285E+02 -.251E+02 0.251E+02 0.296E+02 0.281E+02 -.906E+00 -.925E+00 -.282E+01 -.332E-04 0.434E-04 -.366E-04
-.322E+02 -.870E+02 -.668E+00 0.346E+02 0.907E+02 0.551E+00 -.338E+01 -.595E+01 0.587E+00 -.202E-04 -.259E-04 0.232E-04
-----------------------------------------------------------------------------------------------
-.505E+01 -.255E+02 -.281E+02 -.426E-13 -.426E-13 0.140E-13 0.503E+01 0.255E+02 0.281E+02 0.439E-03 0.252E-03 0.182E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68729 2.38102 4.74391 -0.002652 0.220367 0.020711
5.51826 4.76181 3.72023 -0.191003 -0.201821 0.015442
3.32353 3.76483 6.60263 0.061453 0.151538 0.051447
2.83052 6.37779 6.09677 1.000857 2.072557 -0.366292
3.29054 2.46207 5.61725 0.091254 -0.171142 -0.230528
6.00000 3.29913 4.31985 -0.130118 -0.280607 0.143208
2.70502 5.17012 7.19797 -0.054385 -0.175976 0.223935
5.23410 6.39286 3.78188 0.184374 -0.049716 0.048488
3.20639 1.22216 6.45278 0.011238 0.123895 -0.081850
2.13683 2.55109 4.66267 0.108826 -0.001441 0.123188
6.72197 2.46904 3.29296 -0.174650 0.412100 0.048821
6.87524 3.44262 5.54162 -0.201784 0.216812 -0.271202
1.24121 4.95487 7.36322 0.027985 0.050558 0.106714
3.42543 5.38911 8.50069 -0.119017 0.169275 -0.273330
3.87074 6.96224 3.52298 -0.101414 -0.579263 0.061859
6.03215 7.01697 2.72005 0.439873 0.131851 -0.222501
5.64922 6.85141 5.13147 0.090916 0.165931 0.132179
3.35242 7.25604 6.04163 -1.041752 -2.254917 0.469712
-----------------------------------------------------------------------------------
total drift: -0.014675 0.002416 -0.002530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0560664402 eV
energy without entropy= -90.0745789523 energy(sigma->0) = -90.06223728
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.963 0.005 4.206
2 1.230 2.970 0.004 4.203
3 1.234 2.981 0.004 4.219
4 1.235 2.940 0.007 4.183
5 0.670 0.952 0.306 1.928
6 0.666 0.933 0.293 1.891
7 0.669 0.951 0.305 1.925
8 0.685 0.978 0.204 1.866
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.150 0.001 0.000 0.150
12 0.150 0.001 0.000 0.150
13 0.152 0.001 0.000 0.153
14 0.150 0.001 0.000 0.150
15 0.149 0.001 0.000 0.150
16 0.154 0.001 0.000 0.155
17 0.152 0.001 0.000 0.153
18 0.136 0.004 0.000 0.141
--------------------------------------------------
tot 9.12 15.68 1.13 25.93
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 161.874
User time (sec): 161.042
System time (sec): 0.832
Elapsed time (sec): 161.960
Maximum memory used (kb): 891280.
Average memory used (kb): N/A
Minor page faults: 172238
Major page faults: 0
Voluntary context switches: 3552