./iterations/neb0_image05_iter222_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 06:51:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.251 0.491- 6 1.64 5 1.65
2 0.570 0.503 0.508- 8 1.65 6 1.65
3 0.273 0.366 0.632- 5 1.64 7 1.64
4 0.172 0.603 0.530- 18 1.03 7 1.67
5 0.326 0.229 0.560- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.346 0.470- 12 1.48 11 1.49 1 1.64 2 1.65
7 0.237 0.523 0.662- 14 1.48 13 1.50 3 1.64 4 1.67
8 0.572 0.656 0.449- 17 1.51 15 1.51 16 1.51 2 1.65
9 0.338 0.122 0.661- 5 1.48
10 0.229 0.184 0.455- 5 1.49
11 0.647 0.338 0.327- 6 1.49
12 0.713 0.298 0.560- 6 1.48
13 0.136 0.524 0.773- 7 1.50
14 0.364 0.594 0.691- 7 1.48
15 0.495 0.739 0.549- 8 1.51
16 0.498 0.658 0.317- 8 1.51
17 0.712 0.707 0.428- 8 1.51
18 0.248 0.632 0.467- 4 1.03
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)
0.474321390 0.250781360 0.490989050
0.569949700 0.502684490 0.508190750
0.272685380 0.365825880 0.632438710
0.171720940 0.602739390 0.530281070
0.326006170 0.229389300 0.559768820
0.605783530 0.346289020 0.470079180
0.236946420 0.523313650 0.661994200
0.571927350 0.656157740 0.448640260
0.338221320 0.122091910 0.661377120
0.229437310 0.183874650 0.455428440
0.646641840 0.338250220 0.326925860
0.712582270 0.297707380 0.560423810
0.136347080 0.523806260 0.772661240
0.363704520 0.594319630 0.690825120
0.495487970 0.738711070 0.548889400
0.497964880 0.657726780 0.317299900
0.712029470 0.706993380 0.427724920
0.248328480 0.631855920 0.467120340
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)
0.47432139 0.25078136 0.49098905
0.56994970 0.50268449 0.50819075
0.27268538 0.36582588 0.63243871
0.17172094 0.60273939 0.53028107
0.32600617 0.22938930 0.55976882
0.60578353 0.34628902 0.47007918
0.23694642 0.52331365 0.66199420
0.57192735 0.65615774 0.44864026
0.33822132 0.12209191 0.66137712
0.22943731 0.18387465 0.45542844
0.64664184 0.33825022 0.32692586
0.71258227 0.29770738 0.56042381
0.13634708 0.52380626 0.77266124
0.36370452 0.59431963 0.69082512
0.49548797 0.73871107 0.54888940
0.49796488 0.65772678 0.31729990
0.71202947 0.70699338 0.42772492
0.24832848 0.63185592 0.46712034
position of ions in cartesian coordinates (Angst):
4.74321390 2.50781360 4.90989050
5.69949700 5.02684490 5.08190750
2.72685380 3.65825880 6.32438710
1.71720940 6.02739390 5.30281070
3.26006170 2.29389300 5.59768820
6.05783530 3.46289020 4.70079180
2.36946420 5.23313650 6.61994200
5.71927350 6.56157740 4.48640260
3.38221320 1.22091910 6.61377120
2.29437310 1.83874650 4.55428440
6.46641840 3.38250220 3.26925860
7.12582270 2.97707380 5.60423810
1.36347080 5.23806260 7.72661240
3.63704520 5.94319630 6.90825120
4.95487970 7.38711070 5.48889400
4.97964880 6.57726780 3.17299900
7.12029470 7.06993380 4.27724920
2.48328480 6.31855920 4.67120340
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1344
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3659261E+03 (-0.1428356E+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 = 906.27207848
-Hartree energ DENC = -2704.74334304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75775602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00568717
eigenvalues EBANDS = -268.09085160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.92614503 eV
energy without entropy = 365.92045786 energy(sigma->0) = 365.92424930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3632857E+03 (-0.3499501E+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 = 906.27207848
-Hartree energ DENC = -2704.74334304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75775602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00227679
eigenvalues EBANDS = -631.37315284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.64043340 eV
energy without entropy = 2.63815661 energy(sigma->0) = 2.63967447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9808597E+02 (-0.9774377E+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 = 906.27207848
-Hartree energ DENC = -2704.74334304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75775602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01779072
eigenvalues EBANDS = -729.47463970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44553953 eV
energy without entropy = -95.46333024 energy(sigma->0) = -95.45146977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4368443E+01 (-0.4358389E+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 = 906.27207848
-Hartree energ DENC = -2704.74334304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75775602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02410253
eigenvalues EBANDS = -733.84939447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.81398249 eV
energy without entropy = -99.83808501 energy(sigma->0) = -99.82201666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8760994E-01 (-0.8756795E-01)
number of electron 50.0000085 magnetization
augmentation part 2.6492061 magnetization
Broyden mixing:
rms(total) = 0.21999E+01 rms(broyden)= 0.21989E+01
rms(prec ) = 0.27075E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2704.74334304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75775602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02372002
eigenvalues EBANDS = -733.93662190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90159243 eV
energy without entropy = -99.92531245 energy(sigma->0) = -99.90949910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8439616E+01 (-0.3058374E+01)
number of electron 50.0000070 magnetization
augmentation part 2.0826287 magnetization
Broyden mixing:
rms(total) = 0.11594E+01 rms(broyden)= 0.11590E+01
rms(prec ) = 0.12922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
1.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2806.14491441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.42871101
PAW double counting = 3083.70378374 -3022.07474709
entropy T*S EENTRO = 0.03266854
eigenvalues EBANDS = -629.31470807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.46197660 eV
energy without entropy = -91.49464514 energy(sigma->0) = -91.47286611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8034660E+00 (-0.1708873E+00)
number of electron 50.0000069 magnetization
augmentation part 2.0031836 magnetization
Broyden mixing:
rms(total) = 0.48188E+00 rms(broyden)= 0.48182E+00
rms(prec ) = 0.58748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
1.1245 1.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2831.00494968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.42460763
PAW double counting = 4654.72626550 -4593.17321085
entropy T*S EENTRO = 0.02893986
eigenvalues EBANDS = -605.56739276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65851062 eV
energy without entropy = -90.68745048 energy(sigma->0) = -90.66815724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3757039E+00 (-0.5514040E-01)
number of electron 50.0000070 magnetization
augmentation part 2.0252384 magnetization
Broyden mixing:
rms(total) = 0.16452E+00 rms(broyden)= 0.16450E+00
rms(prec ) = 0.22508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.2010 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2846.21003837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.66828500
PAW double counting = 5376.01951767 -5314.47006807
entropy T*S EENTRO = 0.02442181
eigenvalues EBANDS = -591.22215440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28280669 eV
energy without entropy = -90.30722850 energy(sigma->0) = -90.29094729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8319036E-01 (-0.1315226E-01)
number of electron 50.0000070 magnetization
augmentation part 2.0282976 magnetization
Broyden mixing:
rms(total) = 0.43402E-01 rms(broyden)= 0.43377E-01
rms(prec ) = 0.86322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
2.3510 1.1107 1.1107 1.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2861.86144934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66779776
PAW double counting = 5674.85970062 -5613.36745293
entropy T*S EENTRO = 0.02546190
eigenvalues EBANDS = -576.43090402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19961633 eV
energy without entropy = -90.22507823 energy(sigma->0) = -90.20810363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7569577E-02 (-0.4034159E-02)
number of electron 50.0000069 magnetization
augmentation part 2.0179713 magnetization
Broyden mixing:
rms(total) = 0.31150E-01 rms(broyden)= 0.31131E-01
rms(prec ) = 0.56107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
2.2721 2.2721 0.9355 1.1351 1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2869.99332131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00783292
PAW double counting = 5708.50130182 -5647.02277323
entropy T*S EENTRO = 0.02750548
eigenvalues EBANDS = -568.61982209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19204675 eV
energy without entropy = -90.21955223 energy(sigma->0) = -90.20121524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3065257E-02 (-0.7249978E-03)
number of electron 50.0000069 magnetization
augmentation part 2.0213396 magnetization
Broyden mixing:
rms(total) = 0.14582E-01 rms(broyden)= 0.14565E-01
rms(prec ) = 0.33917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
2.4685 2.2113 1.0122 1.0122 1.1186 1.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2871.48262484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97337993
PAW double counting = 5656.78808194 -5595.27570231
entropy T*S EENTRO = 0.02650743
eigenvalues EBANDS = -567.13198382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19511201 eV
energy without entropy = -90.22161944 energy(sigma->0) = -90.20394782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1592391E-02 (-0.3404331E-03)
number of electron 50.0000069 magnetization
augmentation part 2.0223509 magnetization
Broyden mixing:
rms(total) = 0.98610E-02 rms(broyden)= 0.98563E-02
rms(prec ) = 0.24537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
2.6050 2.6050 0.9536 1.1340 1.1340 1.0489 1.0489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2873.46062450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04121614
PAW double counting = 5660.80019477 -5599.28456063
entropy T*S EENTRO = 0.02662443
eigenvalues EBANDS = -565.22678427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19670440 eV
energy without entropy = -90.22332883 energy(sigma->0) = -90.20557921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.3146197E-02 (-0.1457074E-03)
number of electron 50.0000069 magnetization
augmentation part 2.0227424 magnetization
Broyden mixing:
rms(total) = 0.83424E-02 rms(broyden)= 0.83408E-02
rms(prec ) = 0.16599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
2.9105 2.5740 1.6028 0.8929 1.0657 1.0657 1.0401 1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2875.09117466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05587814
PAW double counting = 5643.97482061 -5582.44995211
entropy T*S EENTRO = 0.02636575
eigenvalues EBANDS = -563.62301799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19985060 eV
energy without entropy = -90.22621634 energy(sigma->0) = -90.20863918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.3069235E-02 (-0.5095894E-04)
number of electron 50.0000069 magnetization
augmentation part 2.0221826 magnetization
Broyden mixing:
rms(total) = 0.46101E-02 rms(broyden)= 0.46095E-02
rms(prec ) = 0.99630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7074
4.3224 2.5516 2.3855 1.0149 1.0149 1.1334 1.1334 0.9816 0.8288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2876.13444205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07172706
PAW double counting = 5647.08970147 -5585.56367701
entropy T*S EENTRO = 0.02643429
eigenvalues EBANDS = -562.59989326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20291983 eV
energy without entropy = -90.22935412 energy(sigma->0) = -90.21173126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2900348E-02 (-0.6005418E-04)
number of electron 50.0000069 magnetization
augmentation part 2.0212635 magnetization
Broyden mixing:
rms(total) = 0.32394E-02 rms(broyden)= 0.32372E-02
rms(prec ) = 0.56418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
4.7366 2.5374 2.3851 1.0692 1.0692 1.2741 1.0829 1.0829 0.9444 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2877.15027646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09229752
PAW double counting = 5652.66431834 -5591.14032465
entropy T*S EENTRO = 0.02657668
eigenvalues EBANDS = -561.60564127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20582018 eV
energy without entropy = -90.23239686 energy(sigma->0) = -90.21467907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1821856E-02 (-0.2526962E-04)
number of electron 50.0000069 magnetization
augmentation part 2.0215566 magnetization
Broyden mixing:
rms(total) = 0.17554E-02 rms(broyden)= 0.17545E-02
rms(prec ) = 0.32022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8438
6.1286 2.8385 2.4530 1.6723 1.0137 1.0137 1.1232 1.1232 1.0058 1.0058
0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2877.21720194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08333420
PAW double counting = 5649.39800555 -5587.87354687
entropy T*S EENTRO = 0.02649173
eigenvalues EBANDS = -561.53195437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20764203 eV
energy without entropy = -90.23413376 energy(sigma->0) = -90.21647261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8272425E-03 (-0.8040184E-05)
number of electron 50.0000069 magnetization
augmentation part 2.0217829 magnetization
Broyden mixing:
rms(total) = 0.15599E-02 rms(broyden)= 0.15595E-02
rms(prec ) = 0.23136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8213
6.4783 2.9335 2.3027 1.9985 1.0696 1.0696 1.1565 1.1565 0.9560 0.9560
0.9782 0.7996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2877.18981259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07750692
PAW double counting = 5649.32504571 -5587.80009353
entropy T*S EENTRO = 0.02648598
eigenvalues EBANDS = -561.55483144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20846928 eV
energy without entropy = -90.23495526 energy(sigma->0) = -90.21729794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3445573E-03 (-0.8447736E-05)
number of electron 50.0000069 magnetization
augmentation part 2.0219137 magnetization
Broyden mixing:
rms(total) = 0.14003E-02 rms(broyden)= 0.13991E-02
rms(prec ) = 0.20037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
6.6730 2.9662 2.1625 2.1625 1.7945 0.9112 0.9112 1.0291 1.0291 1.0825
1.0825 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2877.16619985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07540714
PAW double counting = 5649.33989282 -5587.81454010
entropy T*S EENTRO = 0.02650633
eigenvalues EBANDS = -561.57710985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20881383 eV
energy without entropy = -90.23532017 energy(sigma->0) = -90.21764928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2421522E-03 (-0.7291573E-05)
number of electron 50.0000069 magnetization
augmentation part 2.0214531 magnetization
Broyden mixing:
rms(total) = 0.13636E-02 rms(broyden)= 0.13621E-02
rms(prec ) = 0.17853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
7.1962 3.7558 2.4831 2.4831 1.5186 1.0184 1.0184 1.0222 1.0222 0.9208
1.0110 1.0110 0.8381 0.8381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2877.20635661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07776136
PAW double counting = 5650.66950182 -5589.14483218
entropy T*S EENTRO = 0.02656404
eigenvalues EBANDS = -561.53892409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20905599 eV
energy without entropy = -90.23562003 energy(sigma->0) = -90.21791067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4187696E-04 (-0.1340746E-05)
number of electron 50.0000069 magnetization
augmentation part 2.0215367 magnetization
Broyden mixing:
rms(total) = 0.85482E-03 rms(broyden)= 0.85469E-03
rms(prec ) = 0.11181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8397
7.4933 3.8423 2.5943 2.3123 1.4354 1.0699 1.0699 1.1602 1.1602 0.9668
0.9668 0.8961 0.8961 0.8659 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2877.19969158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07695454
PAW double counting = 5650.20999359 -5588.68496698
entropy T*S EENTRO = 0.02653657
eigenvalues EBANDS = -561.54515366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20909786 eV
energy without entropy = -90.23563443 energy(sigma->0) = -90.21794339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2513656E-04 (-0.1694457E-05)
number of electron 50.0000069 magnetization
augmentation part 2.0216411 magnetization
Broyden mixing:
rms(total) = 0.28557E-03 rms(broyden)= 0.28423E-03
rms(prec ) = 0.43134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8664
7.6784 4.2224 2.6469 2.5341 1.7399 0.9480 0.9480 1.0232 1.0232 1.1792
1.1792 1.0437 1.0437 0.9275 0.9275 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2877.19635529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07700301
PAW double counting = 5649.95892974 -5588.43383218
entropy T*S EENTRO = 0.02652860
eigenvalues EBANDS = -561.54862655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20912300 eV
energy without entropy = -90.23565160 energy(sigma->0) = -90.21796587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3526000E-04 (-0.5577201E-06)
number of electron 50.0000069 magnetization
augmentation part 2.0216353 magnetization
Broyden mixing:
rms(total) = 0.14886E-03 rms(broyden)= 0.14858E-03
rms(prec ) = 0.21179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
7.8944 4.5632 2.8162 2.4421 2.1084 1.4018 0.9265 0.9265 1.0252 1.0252
1.1076 1.1076 0.9919 0.9919 0.8453 0.8453 0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2877.18882142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07689230
PAW double counting = 5649.80763064 -5588.28257582
entropy T*S EENTRO = 0.02652950
eigenvalues EBANDS = -561.55604312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20915826 eV
energy without entropy = -90.23568776 energy(sigma->0) = -90.21800143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.5957366E-05 (-0.2087346E-06)
number of electron 50.0000069 magnetization
augmentation part 2.0216353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.27207848
-Hartree energ DENC = -2877.18973239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07701144
PAW double counting = 5649.81629466 -5588.29122056
entropy T*S EENTRO = 0.02653017
eigenvalues EBANDS = -561.55527722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20916422 eV
energy without entropy = -90.23569439 energy(sigma->0) = -90.21800761
--------------------------------------------------------------------------------------------------------
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 -79.8085 2 -79.8059 3 -79.6081 4 -79.3960 5 -93.1720
6 -93.2376 7 -92.8101 8 -92.9364 9 -39.6803 10 -39.7142
11 -39.7924 12 -39.8088 13 -39.4971 14 -39.2822 15 -39.7932
16 -39.8157 17 -39.8813 18 -43.1618
E-fermi : -5.8032 XC(G=0): -2.6425 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2048 2.00000
2 -23.8282 2.00000
3 -23.5798 2.00000
4 -23.2624 2.00000
5 -14.1147 2.00000
6 -13.3904 2.00000
7 -12.3739 2.00000
8 -11.2897 2.00000
9 -10.5674 2.00000
10 -9.7053 2.00000
11 -9.6563 2.00000
12 -9.3030 2.00000
13 -8.9250 2.00000
14 -8.7749 2.00000
15 -8.4315 2.00000
16 -8.0895 2.00000
17 -7.8506 2.00000
18 -7.8056 2.00000
19 -7.2303 2.00000
20 -6.8815 2.00000
21 -6.6940 2.00000
22 -6.5649 2.00000
23 -6.2760 2.00416
24 -6.0170 2.06175
25 -5.9478 1.93514
26 -0.2031 0.00000
27 0.0625 0.00000
28 0.3154 0.00000
29 0.5295 0.00000
30 0.6980 0.00000
31 1.2930 0.00000
32 1.3856 0.00000
33 1.5531 0.00000
34 1.6337 0.00000
35 1.8805 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2053 2.00000
2 -23.8287 2.00000
3 -23.5802 2.00000
4 -23.2629 2.00000
5 -14.1149 2.00000
6 -13.3908 2.00000
7 -12.3745 2.00000
8 -11.2892 2.00000
9 -10.5688 2.00000
10 -9.7043 2.00000
11 -9.6552 2.00000
12 -9.3031 2.00000
13 -8.9286 2.00000
14 -8.7759 2.00000
15 -8.4331 2.00000
16 -8.0935 2.00000
17 -7.8469 2.00000
18 -7.8029 2.00000
19 -7.2330 2.00000
20 -6.8837 2.00000
21 -6.6954 2.00000
22 -6.5664 2.00000
23 -6.2765 2.00412
24 -6.0172 2.06189
25 -5.9498 1.94169
26 -0.0809 0.00000
27 0.1551 0.00000
28 0.3032 0.00000
29 0.5393 0.00000
30 0.7967 0.00000
31 0.9401 0.00000
32 1.2061 0.00000
33 1.4676 0.00000
34 1.6217 0.00000
35 1.7058 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2053 2.00000
2 -23.8287 2.00000
3 -23.5804 2.00000
4 -23.2629 2.00000
5 -14.1145 2.00000
6 -13.3910 2.00000
7 -12.3753 2.00000
8 -11.2899 2.00000
9 -10.5639 2.00000
10 -9.7134 2.00000
11 -9.6541 2.00000
12 -9.3026 2.00000
13 -8.9225 2.00000
14 -8.7764 2.00000
15 -8.4339 2.00000
16 -8.0960 2.00000
17 -7.8526 2.00000
18 -7.8008 2.00000
19 -7.2306 2.00000
20 -6.8780 2.00000
21 -6.6990 2.00000
22 -6.5644 2.00000
23 -6.2784 2.00396
24 -6.0151 2.06049
25 -5.9459 1.92899
26 -0.1796 0.00000
27 0.0908 0.00000
28 0.4992 0.00000
29 0.5755 0.00000
30 0.6045 0.00000
31 1.0555 0.00000
32 1.3118 0.00000
33 1.4195 0.00000
34 1.5342 0.00000
35 1.7581 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2053 2.00000
2 -23.8287 2.00000
3 -23.5802 2.00000
4 -23.2629 2.00000
5 -14.1149 2.00000
6 -13.3906 2.00000
7 -12.3744 2.00000
8 -11.2903 2.00000
9 -10.5676 2.00000
10 -9.7056 2.00000
11 -9.6568 2.00000
12 -9.3035 2.00000
13 -8.9254 2.00000
14 -8.7755 2.00000
15 -8.4322 2.00000
16 -8.0900 2.00000
17 -7.8514 2.00000
18 -7.8061 2.00000
19 -7.2307 2.00000
20 -6.8824 2.00000
21 -6.6945 2.00000
22 -6.5654 2.00000
23 -6.2770 2.00408
24 -6.0176 2.06212
25 -5.9488 1.93840
26 -0.2131 0.00000
27 0.0582 0.00000
28 0.4777 0.00000
29 0.6379 0.00000
30 0.7345 0.00000
31 0.9081 0.00000
32 1.3421 0.00000
33 1.5038 0.00000
34 1.6473 0.00000
35 1.7187 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2052 2.00000
2 -23.8287 2.00000
3 -23.5804 2.00000
4 -23.2629 2.00000
5 -14.1145 2.00000
6 -13.3911 2.00000
7 -12.3754 2.00000
8 -11.2887 2.00000
9 -10.5649 2.00000
10 -9.7121 2.00000
11 -9.6525 2.00000
12 -9.3023 2.00000
13 -8.9255 2.00000
14 -8.7768 2.00000
15 -8.4347 2.00000
16 -8.0998 2.00000
17 -7.8485 2.00000
18 -7.7974 2.00000
19 -7.2327 2.00000
20 -6.8791 2.00000
21 -6.6994 2.00000
22 -6.5654 2.00000
23 -6.2783 2.00397
24 -6.0142 2.05983
25 -5.9474 1.93368
26 -0.0440 0.00000
27 0.1329 0.00000
28 0.4306 0.00000
29 0.6433 0.00000
30 0.7448 0.00000
31 0.9987 0.00000
32 1.2065 0.00000
33 1.2626 0.00000
34 1.4085 0.00000
35 1.4831 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2052 2.00000
2 -23.8286 2.00000
3 -23.5804 2.00000
4 -23.2629 2.00000
5 -14.1145 2.00000
6 -13.3909 2.00000
7 -12.3753 2.00000
8 -11.2899 2.00000
9 -10.5637 2.00000
10 -9.7133 2.00000
11 -9.6543 2.00000
12 -9.3026 2.00000
13 -8.9224 2.00000
14 -8.7763 2.00000
15 -8.4340 2.00000
16 -8.0960 2.00000
17 -7.8526 2.00000
18 -7.8007 2.00000
19 -7.2304 2.00000
20 -6.8781 2.00000
21 -6.6988 2.00000
22 -6.5641 2.00000
23 -6.2787 2.00394
24 -6.0149 2.06035
25 -5.9460 1.92919
26 -0.1945 0.00000
27 0.0959 0.00000
28 0.5095 0.00000
29 0.7374 0.00000
30 0.8228 0.00000
31 0.9977 0.00000
32 1.1044 0.00000
33 1.3082 0.00000
34 1.4091 0.00000
35 1.5991 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2052 2.00000
2 -23.8286 2.00000
3 -23.5803 2.00000
4 -23.2629 2.00000
5 -14.1149 2.00000
6 -13.3907 2.00000
7 -12.3745 2.00000
8 -11.2892 2.00000
9 -10.5687 2.00000
10 -9.7043 2.00000
11 -9.6553 2.00000
12 -9.3032 2.00000
13 -8.9285 2.00000
14 -8.7758 2.00000
15 -8.4330 2.00000
16 -8.0937 2.00000
17 -7.8470 2.00000
18 -7.8027 2.00000
19 -7.2328 2.00000
20 -6.8841 2.00000
21 -6.6952 2.00000
22 -6.5662 2.00000
23 -6.2767 2.00410
24 -6.0168 2.06160
25 -5.9498 1.94145
26 -0.0911 0.00000
27 0.1157 0.00000
28 0.4390 0.00000
29 0.5925 0.00000
30 0.9111 0.00000
31 1.0045 0.00000
32 1.0765 0.00000
33 1.3049 0.00000
34 1.5168 0.00000
35 1.6466 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2049 2.00000
2 -23.8281 2.00000
3 -23.5800 2.00000
4 -23.2626 2.00000
5 -14.1143 2.00000
6 -13.3909 2.00000
7 -12.3753 2.00000
8 -11.2883 2.00000
9 -10.5645 2.00000
10 -9.7117 2.00000
11 -9.6524 2.00000
12 -9.3021 2.00000
13 -8.9253 2.00000
14 -8.7763 2.00000
15 -8.4345 2.00000
16 -8.0994 2.00000
17 -7.8479 2.00000
18 -7.7969 2.00000
19 -7.2319 2.00000
20 -6.8790 2.00000
21 -6.6987 2.00000
22 -6.5646 2.00000
23 -6.2778 2.00401
24 -6.0134 2.05925
25 -5.9468 1.93183
26 -0.0582 0.00000
27 0.1206 0.00000
28 0.4588 0.00000
29 0.7739 0.00000
30 0.9278 0.00000
31 1.0292 0.00000
32 1.1105 0.00000
33 1.2558 0.00000
34 1.2613 0.00000
35 1.5206 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
13.700 -16.787 -0.036 -0.022 0.006 0.046 0.027 -0.008
-16.787 20.601 0.046 0.028 -0.008 -0.058 -0.035 0.010
-0.036 0.046 -10.280 0.011 -0.053 12.704 -0.014 0.071
-0.022 0.028 0.011 -10.261 0.043 -0.014 12.678 -0.058
0.006 -0.008 -0.053 0.043 -10.378 0.071 -0.058 12.834
0.046 -0.058 12.704 -0.014 0.071 -15.619 0.019 -0.095
0.027 -0.035 -0.014 12.678 -0.058 0.019 -15.584 0.078
-0.008 0.010 0.071 -0.058 12.834 -0.095 0.078 -15.794
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.127 0.076 -0.021 0.051 0.031 -0.009
0.573 0.139 0.118 0.071 -0.022 0.023 0.014 -0.004
0.127 0.118 2.281 -0.024 0.109 0.289 -0.015 0.073
0.076 0.071 -0.024 2.251 -0.088 -0.015 0.263 -0.060
-0.021 -0.022 0.109 -0.088 2.479 0.073 -0.061 0.423
0.051 0.023 0.289 -0.015 0.073 0.041 -0.005 0.021
0.031 0.014 -0.015 0.263 -0.061 -0.005 0.036 -0.017
-0.009 -0.004 0.073 -0.060 0.423 0.021 -0.017 0.080
------------------------ 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 644.76669 986.53548 -725.03210 -59.20792 -71.43697 -401.67171
Hartree 1309.63236 1419.66102 147.89934 -44.74504 -39.85385 -269.26496
E(xc) -203.72999 -203.19468 -204.06166 -0.01581 -0.07431 -0.39060
Local -2533.27758 -2964.31809 -13.06046 104.43176 105.95638 654.08221
n-local 17.44396 16.79110 17.23865 0.84899 -1.29715 -0.77412
augment 7.07695 6.74011 7.55503 -0.17284 0.45637 0.93932
Kinetic 745.55556 726.82124 757.62114 -1.72294 6.24327 18.76178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9989901 -3.4307553 -4.3069925 -0.5838025 -0.0062503 1.6819133
in kB -8.0092686 -5.4966783 -6.9005657 -0.9353551 -0.0100140 2.6947234
external PRESSURE = -6.8021709 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
-----------------------------------------------------------------------------------------------
-.497E+02 0.170E+03 0.768E+02 0.523E+02 -.185E+03 -.857E+02 -.281E+01 0.149E+02 0.886E+01 -.163E-03 -.278E-03 0.213E-03
-.857E+02 -.703E+02 -.409E+02 0.784E+02 0.703E+02 0.603E+02 0.753E+01 -.336E+00 -.195E+02 0.163E-03 0.228E-03 -.612E-04
0.931E+02 0.661E+02 -.117E+03 -.970E+02 -.694E+02 0.126E+03 0.383E+01 0.292E+01 -.934E+01 -.283E-03 -.380E-03 0.771E-03
0.160E+03 -.121E+03 0.752E+02 -.198E+03 0.126E+03 -.785E+02 0.394E+02 -.494E+01 0.193E+01 -.852E-03 -.970E-04 0.638E-03
0.809E+02 0.155E+03 -.216E+01 -.829E+02 -.158E+03 0.273E+01 0.206E+01 0.355E+01 -.495E+00 -.118E-02 0.184E-04 0.994E-03
-.153E+03 0.637E+02 0.570E+02 0.157E+03 -.648E+02 -.582E+02 -.345E+01 0.120E+01 0.116E+01 0.910E-03 0.545E-03 -.910E-04
0.387E+02 -.726E+02 -.142E+03 -.371E+02 0.761E+02 0.143E+03 -.164E+01 -.318E+01 -.193E+01 -.251E-03 -.134E-03 -.131E-03
-.429E+02 -.145E+03 0.604E+02 0.422E+02 0.148E+03 -.615E+02 0.535E+00 -.209E+01 0.101E+01 -.817E-04 0.138E-03 0.123E-04
0.374E+01 0.409E+02 -.323E+02 -.343E+01 -.432E+02 0.346E+02 -.248E+00 0.233E+01 -.218E+01 -.670E-04 -.631E-04 0.134E-03
0.339E+02 0.269E+02 0.310E+02 -.359E+02 -.277E+02 -.333E+02 0.205E+01 0.989E+00 0.217E+01 -.138E-04 -.215E-04 0.720E-04
-.243E+02 0.104E+02 0.479E+02 0.252E+02 -.106E+02 -.509E+02 -.863E+00 0.190E+00 0.303E+01 0.520E-04 0.126E-04 -.857E-04
-.416E+02 0.206E+02 -.221E+02 0.440E+02 -.217E+02 0.242E+02 -.232E+01 0.107E+01 -.197E+01 0.813E-04 0.459E-04 0.694E-04
0.307E+02 -.698E+01 -.434E+02 -.328E+02 0.707E+01 0.455E+02 0.211E+01 0.498E-02 -.235E+01 -.275E-04 -.353E-05 0.229E-04
-.224E+02 -.302E+02 -.334E+02 0.252E+02 0.317E+02 0.343E+02 -.274E+01 -.154E+01 -.578E+00 -.129E-04 0.595E-04 0.914E-04
0.432E+01 -.363E+02 -.185E+02 -.563E+01 0.379E+02 0.203E+02 0.155E+01 -.163E+01 -.206E+01 -.650E-04 0.756E-04 0.776E-04
0.940E+01 -.164E+02 0.429E+02 -.107E+02 0.165E+02 -.454E+02 0.145E+01 -.300E-01 0.262E+01 -.245E-04 0.329E-04 -.631E-04
-.342E+02 -.239E+02 0.110E+02 0.368E+02 0.249E+02 -.114E+02 -.285E+01 -.104E+01 0.431E+00 -.169E-04 -.202E-04 -.195E-04
-.396E+02 -.405E+02 0.638E+02 0.424E+02 0.419E+02 -.666E+02 -.468E+01 -.196E+01 0.415E+01 -.350E-03 -.996E-04 0.308E-03
-----------------------------------------------------------------------------------------------
-.389E+02 -.104E+02 0.150E+02 0.355E-13 -.711E-13 0.142E-13 0.389E+02 0.104E+02 -.150E+02 -.218E-02 0.603E-04 0.295E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74321 2.50781 4.90989 -0.207736 0.034180 -0.014833
5.69950 5.02684 5.08191 0.197851 -0.360868 -0.024185
2.72685 3.65826 6.32439 -0.028875 -0.370964 -0.169296
1.71721 6.02739 5.30281 1.752464 0.365923 -1.307821
3.26006 2.29389 5.59769 -0.019854 0.114866 0.073700
6.05784 3.46289 4.70079 -0.081641 0.096157 -0.045789
2.36946 5.23314 6.61994 -0.019219 0.253306 -0.030007
5.71927 6.56158 4.48640 -0.177793 0.277615 -0.028855
3.38221 1.22092 6.61377 0.062932 -0.017462 0.145383
2.29437 1.83875 4.55428 0.078265 0.161072 -0.065877
6.46642 3.38250 3.26926 -0.005702 -0.008338 0.001053
7.12582 2.97707 5.60424 0.095161 0.004783 0.075954
1.36347 5.23806 7.72661 0.086658 0.090069 -0.241870
3.63705 5.94320 6.90825 0.052171 -0.069053 0.315579
4.95488 7.38711 5.48889 0.245342 -0.006491 -0.253903
4.97965 6.57727 3.17300 0.105055 0.058438 0.119760
7.12029 7.06993 4.27725 -0.233882 -0.071432 0.076577
2.48328 6.31856 4.67120 -1.901199 -0.551803 1.374430
-----------------------------------------------------------------------------------
total drift: -0.009478 -0.007489 0.002767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2091642179 eV
energy without entropy= -90.2356943921 energy(sigma->0) = -90.21800761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.236 2.969 0.005 4.210
3 1.231 2.985 0.004 4.220
4 1.252 2.894 0.010 4.156
5 0.669 0.953 0.308 1.929
6 0.672 0.958 0.306 1.936
7 0.675 0.957 0.295 1.927
8 0.687 0.971 0.200 1.858
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.149
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.139 0.004 0.000 0.143
--------------------------------------------------
tot 9.16 15.67 1.13 25.96
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.847
User time (sec): 158.952
System time (sec): 0.896
Elapsed time (sec): 160.017
Maximum memory used (kb): 885176.
Average memory used (kb): N/A
Minor page faults: 167626
Major page faults: 0
Voluntary context switches: 4543