iterations/neb0_image02_iter10_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 20:55:25
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 0.468 0.239 0.475- 5 1.63 6 1.64
2 0.559 0.473 0.370- 6 1.67 8 1.69
3 0.332 0.377 0.661- 7 1.63 5 1.67
4 0.285 0.635 0.617- 18 1.10 7 1.57
5 0.329 0.244 0.560- 9 1.48 10 1.48 1 1.63 3 1.67
6 0.602 0.325 0.434- 11 1.49 12 1.49 1 1.64 2 1.67
7 0.271 0.517 0.720- 14 1.50 13 1.51 4 1.57 3 1.63
8 0.517 0.636 0.379- 16 1.49 17 1.51 15 1.53 2 1.69
9 0.320 0.123 0.645- 5 1.48
10 0.214 0.256 0.466- 5 1.48
11 0.673 0.245 0.329- 6 1.49
12 0.688 0.344 0.555- 6 1.49
13 0.123 0.494 0.736- 7 1.51
14 0.343 0.537 0.850- 7 1.50
15 0.385 0.707 0.348- 8 1.53
16 0.600 0.702 0.274- 8 1.49
17 0.566 0.686 0.513- 8 1.51
18 0.335 0.731 0.599- 4 1.10
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)
0.468066340 0.239449380 0.474906480
0.559374760 0.473431980 0.370190700
0.331525280 0.376859820 0.661142350
0.284659570 0.634987350 0.617404190
0.328632660 0.244438870 0.559720830
0.602375720 0.324906400 0.433821000
0.271089840 0.517026290 0.719724150
0.516636070 0.636456620 0.378764950
0.320423880 0.123411310 0.644928640
0.214062020 0.256193570 0.466173610
0.673086550 0.245488380 0.329168520
0.687834020 0.343993180 0.554861800
0.122970220 0.493727100 0.736419270
0.342672030 0.537004880 0.849742430
0.384725570 0.706898910 0.347680680
0.600410670 0.701605950 0.274371240
0.566375580 0.685918750 0.512561200
0.335165360 0.730719220 0.599475950
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)
0.46806634 0.23944938 0.47490648
0.55937476 0.47343198 0.37019070
0.33152528 0.37685982 0.66114235
0.28465957 0.63498735 0.61740419
0.32863266 0.24443887 0.55972083
0.60237572 0.32490640 0.43382100
0.27108984 0.51702629 0.71972415
0.51663607 0.63645662 0.37876495
0.32042388 0.12341131 0.64492864
0.21406202 0.25619357 0.46617361
0.67308655 0.24548838 0.32916852
0.68783402 0.34399318 0.55486180
0.12297022 0.49372710 0.73641927
0.34267203 0.53700488 0.84974243
0.38472557 0.70689891 0.34768068
0.60041067 0.70160595 0.27437124
0.56637558 0.68591875 0.51256120
0.33516536 0.73071922 0.59947595
position of ions in cartesian coordinates (Angst):
4.68066340 2.39449380 4.74906480
5.59374760 4.73431980 3.70190700
3.31525280 3.76859820 6.61142350
2.84659570 6.34987350 6.17404190
3.28632660 2.44438870 5.59720830
6.02375720 3.24906400 4.33821000
2.71089840 5.17026290 7.19724150
5.16636070 6.36456620 3.78764950
3.20423880 1.23411310 6.44928640
2.14062020 2.56193570 4.66173610
6.73086550 2.45488380 3.29168520
6.87834020 3.43993180 5.54861800
1.22970220 4.93727100 7.36419270
3.42672030 5.37004880 8.49742430
3.84725570 7.06898910 3.47680680
6.00410670 7.01605950 2.74371240
5.66375580 6.85918750 5.12561200
3.35165360 7.30719220 5.99475950
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1337
Maximum index for augmentation-charges 4062 (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) : 0.3644348E+03 (-0.1426125E+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 = 872.66121935
-Hartree energ DENC = -2672.83141563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.57788511
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00910830
eigenvalues EBANDS = -267.70679294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.43482218 eV
energy without entropy = 364.42571388 energy(sigma->0) = 364.43178608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3607975E+03 (-0.3476570E+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 = 872.66121935
-Hartree energ DENC = -2672.83141563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.57788511
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00318807
eigenvalues EBANDS = -628.49835291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.63734198 eV
energy without entropy = 3.63415391 energy(sigma->0) = 3.63627929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9840965E+02 (-0.9806409E+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 = 872.66121935
-Hartree energ DENC = -2672.83141563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.57788511
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03211399
eigenvalues EBANDS = -726.93693013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.77230932 eV
energy without entropy = -94.80442331 energy(sigma->0) = -94.78301398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4516797E+01 (-0.4505515E+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 = 872.66121935
-Hartree energ DENC = -2672.83141563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.57788511
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04197768
eigenvalues EBANDS = -731.46359115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.28910665 eV
energy without entropy = -99.33108433 energy(sigma->0) = -99.30309921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9078024E-01 (-0.9071992E-01)
number of electron 49.9999998 magnetization
augmentation part 2.6680758 magnetization
Broyden mixing:
rms(total) = 0.22168E+01 rms(broyden)= 0.22157E+01
rms(prec ) = 0.27312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2672.83141563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.57788511
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04194967
eigenvalues EBANDS = -731.55434337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.37988688 eV
energy without entropy = -99.42183655 energy(sigma->0) = -99.39387011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8660879E+01 (-0.3082686E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1023370 magnetization
Broyden mixing:
rms(total) = 0.11561E+01 rms(broyden)= 0.11557E+01
rms(prec ) = 0.12914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
1.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2775.27664930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.25520800
PAW double counting = 3095.71120873 -3034.11878440
entropy T*S EENTRO = 0.02734256
eigenvalues EBANDS = -625.61370398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71900785 eV
energy without entropy = -90.74635041 energy(sigma->0) = -90.72812204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8369334E+00 (-0.1762342E+00)
number of electron 49.9999995 magnetization
augmentation part 2.0206201 magnetization
Broyden mixing:
rms(total) = 0.48421E+00 rms(broyden)= 0.48414E+00
rms(prec ) = 0.59200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1207 1.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2799.63110898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.21344028
PAW double counting = 4673.35355335 -4611.86851371
entropy T*S EENTRO = 0.02379794
eigenvalues EBANDS = -602.26961390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88207447 eV
energy without entropy = -89.90587242 energy(sigma->0) = -89.89000712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3852184E+00 (-0.6370054E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0429870 magnetization
Broyden mixing:
rms(total) = 0.16536E+00 rms(broyden)= 0.16534E+00
rms(prec ) = 0.22669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
2.1735 1.0968 1.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2814.64729734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44879659
PAW double counting = 5396.17753344 -5334.69705412
entropy T*S EENTRO = 0.01969313
eigenvalues EBANDS = -588.09489834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.49685611 eV
energy without entropy = -89.51654923 energy(sigma->0) = -89.50342048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8255739E-01 (-0.1303910E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0446673 magnetization
Broyden mixing:
rms(total) = 0.44761E-01 rms(broyden)= 0.44735E-01
rms(prec ) = 0.87283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
2.3817 1.0900 1.0900 1.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2830.23096975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43526381
PAW double counting = 5681.60939352 -5620.18568493
entropy T*S EENTRO = 0.01927032
eigenvalues EBANDS = -573.35794223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41429872 eV
energy without entropy = -89.43356904 energy(sigma->0) = -89.42072216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6528241E-02 (-0.3631452E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0360151 magnetization
Broyden mixing:
rms(total) = 0.30104E-01 rms(broyden)= 0.30091E-01
rms(prec ) = 0.54465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
2.2567 2.2567 0.9182 1.1085 1.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2838.10709550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77611833
PAW double counting = 5723.68380342 -5662.27307370
entropy T*S EENTRO = 0.02085846
eigenvalues EBANDS = -565.80475203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40777048 eV
energy without entropy = -89.42862893 energy(sigma->0) = -89.41472329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4135751E-02 (-0.6711598E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0388095 magnetization
Broyden mixing:
rms(total) = 0.11912E-01 rms(broyden)= 0.11908E-01
rms(prec ) = 0.31422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
2.6016 2.1503 1.0434 1.0434 1.1503 1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2839.82661090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75487445
PAW double counting = 5670.02783864 -5608.58706050
entropy T*S EENTRO = 0.02060139
eigenvalues EBANDS = -564.09791985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41190623 eV
energy without entropy = -89.43250762 energy(sigma->0) = -89.41877336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2736994E-02 (-0.3095386E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0396031 magnetization
Broyden mixing:
rms(total) = 0.10004E-01 rms(broyden)= 0.10001E-01
rms(prec ) = 0.21728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
2.7434 2.7434 0.9543 1.1844 1.1844 1.1669 1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2842.14827736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82724328
PAW double counting = 5670.86769389 -5609.41948350
entropy T*S EENTRO = 0.02022152
eigenvalues EBANDS = -561.85841160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41464322 eV
energy without entropy = -89.43486475 energy(sigma->0) = -89.42138373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 737
total energy-change (2. order) :-0.3737532E-02 (-0.1487335E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0401176 magnetization
Broyden mixing:
rms(total) = 0.74532E-02 rms(broyden)= 0.74509E-02
rms(prec ) = 0.13508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
3.4517 2.4812 2.0024 0.9190 1.0760 1.0760 1.0953 1.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2843.51863547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82510111
PAW double counting = 5651.69257697 -5590.23530407
entropy T*S EENTRO = 0.02075265
eigenvalues EBANDS = -560.49924249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41838075 eV
energy without entropy = -89.43913340 energy(sigma->0) = -89.42529830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2271457E-02 (-0.6455568E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0390206 magnetization
Broyden mixing:
rms(total) = 0.42872E-02 rms(broyden)= 0.42862E-02
rms(prec ) = 0.81503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7208
4.1012 2.6144 2.1911 0.9290 1.1345 1.1305 1.1305 1.1281 1.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2844.57978423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85883259
PAW double counting = 5663.40259833 -5601.94670510
entropy T*S EENTRO = 0.02087101
eigenvalues EBANDS = -559.47283537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42065221 eV
energy without entropy = -89.44152322 energy(sigma->0) = -89.42760921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2571377E-02 (-0.6183629E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0388007 magnetization
Broyden mixing:
rms(total) = 0.31323E-02 rms(broyden)= 0.31293E-02
rms(prec ) = 0.52005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7684
5.0769 2.6077 2.2530 1.4582 0.9354 1.0115 1.1079 1.1079 1.0627 1.0627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2844.98250954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85971994
PAW double counting = 5662.75775741 -5601.30232090
entropy T*S EENTRO = 0.02086935
eigenvalues EBANDS = -559.07311039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42322359 eV
energy without entropy = -89.44409294 energy(sigma->0) = -89.43018004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8757613E-03 (-0.9363288E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0389277 magnetization
Broyden mixing:
rms(total) = 0.18496E-02 rms(broyden)= 0.18491E-02
rms(prec ) = 0.32456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7755
5.3462 2.5385 2.5385 1.1485 1.1485 1.2830 1.2830 1.1647 1.1647 0.9013
1.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2845.08867681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85832427
PAW double counting = 5663.72477687 -5602.26909028
entropy T*S EENTRO = 0.02109318
eigenvalues EBANDS = -558.96689712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42409935 eV
energy without entropy = -89.44519253 energy(sigma->0) = -89.43113041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.8291826E-03 (-0.2548009E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0387637 magnetization
Broyden mixing:
rms(total) = 0.24149E-02 rms(broyden)= 0.24131E-02
rms(prec ) = 0.33256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
6.3274 2.9812 2.4753 1.8316 1.0736 1.0736 1.2572 1.2572 1.1014 1.1014
0.9105 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2845.14798636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85774939
PAW double counting = 5665.43012677 -5603.97505638
entropy T*S EENTRO = 0.02120505
eigenvalues EBANDS = -558.90733754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42492853 eV
energy without entropy = -89.44613358 energy(sigma->0) = -89.43199688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2888759E-03 (-0.1060909E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0391534 magnetization
Broyden mixing:
rms(total) = 0.10707E-02 rms(broyden)= 0.10698E-02
rms(prec ) = 0.15029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
6.7361 3.3068 2.5046 2.1055 1.0121 1.0121 0.9692 1.0390 1.0390 1.0807
1.0807 1.0678 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2845.07876211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85240513
PAW double counting = 5663.62021735 -5602.16445200
entropy T*S EENTRO = 0.02111189
eigenvalues EBANDS = -558.97210821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42521741 eV
energy without entropy = -89.44632930 energy(sigma->0) = -89.43225470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1156219E-03 (-0.2475645E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0390952 magnetization
Broyden mixing:
rms(total) = 0.48579E-03 rms(broyden)= 0.48514E-03
rms(prec ) = 0.74729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
6.8574 3.6802 2.3613 2.3613 1.6487 1.0147 1.0147 1.1376 1.1376 1.0974
1.0974 0.9244 0.9376 0.9376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2845.08981991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85237780
PAW double counting = 5663.87973639 -5602.42408739
entropy T*S EENTRO = 0.02119833
eigenvalues EBANDS = -558.96110880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42533303 eV
energy without entropy = -89.44653136 energy(sigma->0) = -89.43239914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1232540E-03 (-0.1616044E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0390431 magnetization
Broyden mixing:
rms(total) = 0.29511E-03 rms(broyden)= 0.29490E-03
rms(prec ) = 0.44735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9699
7.5314 4.3889 2.8344 2.4619 1.9792 0.9818 0.9818 1.0940 1.0940 1.1234
1.1234 1.0731 1.0731 0.9370 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2845.07629576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85197948
PAW double counting = 5663.82393547 -5602.36830314
entropy T*S EENTRO = 0.02124267
eigenvalues EBANDS = -558.97438555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42545628 eV
energy without entropy = -89.44669895 energy(sigma->0) = -89.43253717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.5376628E-04 (-0.7957586E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0389888 magnetization
Broyden mixing:
rms(total) = 0.28317E-03 rms(broyden)= 0.28313E-03
rms(prec ) = 0.36680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9467
7.6928 4.5905 2.8249 2.4678 1.9805 0.9979 0.9979 1.1325 1.1325 1.3562
1.1355 1.1355 1.0780 0.9233 0.8506 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2845.07818071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85256343
PAW double counting = 5663.90408793 -5602.44855592
entropy T*S EENTRO = 0.02124703
eigenvalues EBANDS = -558.97304236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42551005 eV
energy without entropy = -89.44675708 energy(sigma->0) = -89.43259239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1052294E-04 (-0.2027521E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0389872 magnetization
Broyden mixing:
rms(total) = 0.12334E-03 rms(broyden)= 0.12326E-03
rms(prec ) = 0.17315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9237
7.6909 4.6783 2.7968 2.4465 1.9900 1.0089 1.0089 1.2659 1.2659 1.2285
1.2285 1.0964 1.0964 0.9308 0.9056 1.0327 1.0327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2845.07432729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85234079
PAW double counting = 5663.69563209 -5602.24002394
entropy T*S EENTRO = 0.02123495
eigenvalues EBANDS = -558.97674772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42552057 eV
energy without entropy = -89.44675552 energy(sigma->0) = -89.43259889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.6785819E-05 (-0.2180905E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0389872 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.66121935
-Hartree energ DENC = -2845.06727330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85196754
PAW double counting = 5663.52819583 -5602.07248202
entropy T*S EENTRO = 0.02123210
eigenvalues EBANDS = -558.98353805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42552736 eV
energy without entropy = -89.44675945 energy(sigma->0) = -89.43260472
--------------------------------------------------------------------------------------------------------
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 -79.6851 2 -79.5535 3 -79.4783 4 -79.9049 5 -93.1613
6 -93.1661 7 -92.8358 8 -92.9378 9 -39.7874 10 -39.7679
11 -39.6268 12 -39.5912 13 -39.2293 14 -39.4300 15 -39.9174
16 -39.2974 17 -39.6592 18 -43.4348
E-fermi : -5.6357 XC(G=0): -2.6611 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1051 2.00000
2 -23.8895 2.00000
3 -23.3626 2.00000
4 -23.1570 2.00000
5 -14.0561 2.00000
6 -13.4080 2.00000
7 -12.7621 2.00000
8 -11.5821 2.00000
9 -10.5248 2.00000
10 -9.7655 2.00000
11 -9.3763 2.00000
12 -9.1727 2.00000
13 -8.8756 2.00000
14 -8.5374 2.00000
15 -8.4298 2.00000
16 -8.0825 2.00000
17 -7.7161 2.00000
18 -7.4614 2.00000
19 -7.1465 2.00000
20 -6.8881 2.00000
21 -6.8638 2.00000
22 -6.3455 2.00001
23 -6.2106 2.00037
24 -5.9746 2.03755
25 -5.7859 1.95299
26 -0.6302 -0.00000
27 -0.0984 0.00000
28 0.3295 0.00000
29 0.5761 0.00000
30 0.7314 0.00000
31 1.1191 0.00000
32 1.3444 0.00000
33 1.4124 0.00000
34 1.4889 0.00000
35 1.7225 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1054 2.00000
2 -23.8901 2.00000
3 -23.3631 2.00000
4 -23.1575 2.00000
5 -14.0563 2.00000
6 -13.4083 2.00000
7 -12.7624 2.00000
8 -11.5826 2.00000
9 -10.5243 2.00000
10 -9.7653 2.00000
11 -9.3787 2.00000
12 -9.1734 2.00000
13 -8.8756 2.00000
14 -8.5367 2.00000
15 -8.4298 2.00000
16 -8.0831 2.00000
17 -7.7175 2.00000
18 -7.4624 2.00000
19 -7.1482 2.00000
20 -6.8900 2.00000
21 -6.8649 2.00000
22 -6.3464 2.00001
23 -6.2113 2.00036
24 -5.9704 2.03943
25 -5.7913 1.96856
26 -0.6177 -0.00000
27 -0.0825 0.00000
28 0.5049 0.00000
29 0.6384 0.00000
30 0.7387 0.00000
31 0.8614 0.00000
32 1.2042 0.00000
33 1.4023 0.00000
34 1.5710 0.00000
35 1.6555 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1055 2.00000
2 -23.8901 2.00000
3 -23.3630 2.00000
4 -23.1575 2.00000
5 -14.0550 2.00000
6 -13.4083 2.00000
7 -12.7653 2.00000
8 -11.5830 2.00000
9 -10.5206 2.00000
10 -9.7643 2.00000
11 -9.3765 2.00000
12 -9.1774 2.00000
13 -8.8748 2.00000
14 -8.5400 2.00000
15 -8.4332 2.00000
16 -8.0840 2.00000
17 -7.7185 2.00000
18 -7.4621 2.00000
19 -7.1485 2.00000
20 -6.8882 2.00000
21 -6.8567 2.00000
22 -6.3476 2.00001
23 -6.2113 2.00036
24 -5.9712 2.03906
25 -5.7845 1.94890
26 -0.6307 -0.00000
27 -0.1227 0.00000
28 0.3932 0.00000
29 0.6102 0.00000
30 0.7283 0.00000
31 0.9883 0.00000
32 1.1614 0.00000
33 1.3874 0.00000
34 1.4661 0.00000
35 1.6723 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1056 2.00000
2 -23.8901 2.00000
3 -23.3631 2.00000
4 -23.1574 2.00000
5 -14.0564 2.00000
6 -13.4080 2.00000
7 -12.7625 2.00000
8 -11.5829 2.00000
9 -10.5245 2.00000
10 -9.7661 2.00000
11 -9.3775 2.00000
12 -9.1727 2.00000
13 -8.8761 2.00000
14 -8.5375 2.00000
15 -8.4296 2.00000
16 -8.0832 2.00000
17 -7.7167 2.00000
18 -7.4624 2.00000
19 -7.1490 2.00000
20 -6.8882 2.00000
21 -6.8637 2.00000
22 -6.3465 2.00001
23 -6.2108 2.00037
24 -5.9751 2.03732
25 -5.7881 1.95935
26 -0.6188 -0.00000
27 -0.0750 0.00000
28 0.4262 0.00000
29 0.5830 0.00000
30 0.7338 0.00000
31 0.9851 0.00000
32 1.1953 0.00000
33 1.4911 0.00000
34 1.5147 0.00000
35 1.6080 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1054 2.00000
2 -23.8901 2.00000
3 -23.3632 2.00000
4 -23.1575 2.00000
5 -14.0550 2.00000
6 -13.4083 2.00000
7 -12.7654 2.00000
8 -11.5829 2.00000
9 -10.5198 2.00000
10 -9.7637 2.00000
11 -9.3785 2.00000
12 -9.1777 2.00000
13 -8.8742 2.00000
14 -8.5387 2.00000
15 -8.4329 2.00000
16 -8.0839 2.00000
17 -7.7192 2.00000
18 -7.4621 2.00000
19 -7.1496 2.00000
20 -6.8891 2.00000
21 -6.8571 2.00000
22 -6.3476 2.00001
23 -6.2113 2.00036
24 -5.9660 2.04138
25 -5.7891 1.96237
26 -0.6264 -0.00000
27 -0.1011 0.00000
28 0.5400 0.00000
29 0.6451 0.00000
30 0.8489 0.00000
31 0.9105 0.00000
32 1.0915 0.00000
33 1.2867 0.00000
34 1.5072 0.00000
35 1.5445 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1054 2.00000
2 -23.8900 2.00000
3 -23.3631 2.00000
4 -23.1576 2.00000
5 -14.0550 2.00000
6 -13.4081 2.00000
7 -12.7653 2.00000
8 -11.5832 2.00000
9 -10.5201 2.00000
10 -9.7645 2.00000
11 -9.3772 2.00000
12 -9.1771 2.00000
13 -8.8747 2.00000
14 -8.5395 2.00000
15 -8.4327 2.00000
16 -8.0840 2.00000
17 -7.7186 2.00000
18 -7.4623 2.00000
19 -7.1501 2.00000
20 -6.8876 2.00000
21 -6.8559 2.00000
22 -6.3479 2.00001
23 -6.2108 2.00037
24 -5.9706 2.03931
25 -5.7855 1.95178
26 -0.6117 -0.00000
27 -0.1272 0.00000
28 0.4269 0.00000
29 0.6821 0.00000
30 0.8299 0.00000
31 0.9228 0.00000
32 1.0325 0.00000
33 1.2849 0.00000
34 1.5677 0.00000
35 1.6782 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1054 2.00000
2 -23.8901 2.00000
3 -23.3631 2.00000
4 -23.1575 2.00000
5 -14.0563 2.00000
6 -13.4081 2.00000
7 -12.7625 2.00000
8 -11.5828 2.00000
9 -10.5237 2.00000
10 -9.7655 2.00000
11 -9.3795 2.00000
12 -9.1731 2.00000
13 -8.8755 2.00000
14 -8.5362 2.00000
15 -8.4293 2.00000
16 -8.0832 2.00000
17 -7.7175 2.00000
18 -7.4626 2.00000
19 -7.1501 2.00000
20 -6.8891 2.00000
21 -6.8637 2.00000
22 -6.3467 2.00001
23 -6.2109 2.00037
24 -5.9701 2.03956
25 -5.7927 1.97241
26 -0.6083 -0.00000
27 -0.0681 0.00000
28 0.5691 0.00000
29 0.6463 0.00000
30 0.8516 0.00000
31 0.8923 0.00000
32 1.2208 0.00000
33 1.2580 0.00000
34 1.4554 0.00000
35 1.5812 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1051 2.00000
2 -23.8896 2.00000
3 -23.3627 2.00000
4 -23.1571 2.00000
5 -14.0549 2.00000
6 -13.4080 2.00000
7 -12.7651 2.00000
8 -11.5828 2.00000
9 -10.5190 2.00000
10 -9.7638 2.00000
11 -9.3789 2.00000
12 -9.1770 2.00000
13 -8.8738 2.00000
14 -8.5379 2.00000
15 -8.4319 2.00000
16 -8.0837 2.00000
17 -7.7189 2.00000
18 -7.4617 2.00000
19 -7.1507 2.00000
20 -6.8876 2.00000
21 -6.8556 2.00000
22 -6.3476 2.00001
23 -6.2103 2.00037
24 -5.9651 2.04180
25 -5.7901 1.96524
26 -0.6097 -0.00000
27 -0.1027 0.00000
28 0.5541 0.00000
29 0.6139 0.00000
30 0.9182 0.00000
31 0.9867 0.00000
32 1.2133 0.00000
33 1.3332 0.00000
34 1.4924 0.00000
35 1.5770 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
13.679 -16.760 -0.042 -0.022 0.005 0.053 0.028 -0.006
-16.760 20.566 0.053 0.028 -0.006 -0.067 -0.035 0.007
-0.042 0.053 -10.246 0.011 -0.037 12.656 -0.014 0.049
-0.022 0.028 0.011 -10.247 0.060 -0.014 12.657 -0.080
0.005 -0.006 -0.037 0.060 -10.349 0.049 -0.080 12.794
0.053 -0.067 12.656 -0.014 0.049 -15.552 0.019 -0.066
0.028 -0.035 -0.014 12.657 -0.080 0.019 -15.553 0.108
-0.006 0.007 0.049 -0.080 12.794 -0.066 0.108 -15.737
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.148 0.077 -0.017 0.060 0.031 -0.007
0.578 0.141 0.136 0.071 -0.014 0.027 0.014 -0.003
0.148 0.136 2.267 -0.020 0.071 0.279 -0.014 0.050
0.077 0.071 -0.020 2.295 -0.120 -0.014 0.285 -0.082
-0.017 -0.014 0.071 -0.120 2.476 0.050 -0.082 0.421
0.060 0.027 0.279 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.007 -0.003 0.050 -0.082 0.421 0.014 -0.023 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -48.95911 1045.33929 -123.72101 -83.19172 -52.87392 -593.04471
Hartree 717.72541 1439.85744 687.49807 -61.67134 -19.08113 -430.19641
E(xc) -203.66896 -202.65462 -203.83105 0.03444 -0.02589 -0.34257
Local -1255.83927 -3030.25660 -1157.93766 149.21999 66.86657 1010.89089
n-local 16.29675 16.96434 16.20752 -0.68726 -2.04718 0.22419
augment 7.78819 6.07101 8.31859 -0.24010 0.37763 0.45233
Kinetic 754.50443 707.83892 763.74774 -3.00818 6.02184 10.87504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6194883 -9.3071608 -2.1847488 0.4558362 -0.7620887 -1.1412342
in kB -7.4012394 -14.9117220 -3.5003550 0.7303304 -1.2210012 -1.8284596
external PRESSURE = -8.6044388 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.179E+03 0.641E+02 0.328E+02 -.197E+03 -.731E+02 -.178E+01 0.171E+02 0.890E+01 -.847E-04 -.308E-04 0.261E-03
-.728E+02 -.458E+02 0.132E+03 0.750E+02 0.436E+02 -.146E+03 -.292E+01 0.245E+01 0.143E+02 -.181E-03 0.585E-07 0.524E-03
0.192E+02 0.582E+02 -.127E+03 -.695E+01 -.614E+02 0.135E+03 -.121E+02 0.238E+01 -.853E+01 -.284E-03 -.171E-03 0.234E-03
0.792E+02 -.162E+03 0.231E+02 -.933E+02 0.161E+03 -.431E+02 0.160E+02 0.692E+01 0.173E+02 -.147E-03 0.291E-03 0.452E-03
0.119E+03 0.130E+03 -.300E+01 -.122E+03 -.132E+03 0.255E+01 0.239E+01 0.284E+01 0.111E+01 -.778E-03 -.876E-04 0.601E-03
-.162E+03 0.603E+02 0.208E+02 0.165E+03 -.623E+02 -.196E+02 -.370E+01 0.268E+01 -.139E+01 0.634E-03 -.226E-03 0.225E-03
0.804E+02 -.278E+02 -.158E+03 -.820E+02 0.286E+02 0.160E+03 0.103E+01 -.251E+01 -.737E+00 -.859E-04 -.218E-04 0.148E-03
0.614E+00 -.125E+03 0.460E+02 0.365E+01 0.132E+03 -.465E+02 -.292E+01 -.735E+01 0.404E+00 -.282E-03 0.693E-03 0.142E-03
0.119E+02 0.422E+02 -.259E+02 -.121E+02 -.449E+02 0.278E+02 0.170E+00 0.258E+01 -.187E+01 -.770E-04 -.353E-04 0.315E-04
0.443E+02 0.122E+02 0.285E+02 -.468E+02 -.120E+02 -.306E+02 0.246E+01 -.270E+00 0.202E+01 -.277E-04 -.329E-04 0.785E-04
-.328E+02 0.274E+02 0.324E+02 0.342E+02 -.289E+02 -.346E+02 -.150E+01 0.171E+01 0.222E+01 0.110E-04 -.339E-04 0.350E-04
-.415E+02 0.272E+01 -.313E+02 0.433E+02 -.226E+01 0.338E+02 -.180E+01 -.387E+00 -.255E+01 0.170E-04 -.196E-04 0.215E-04
0.492E+02 0.174E+01 -.192E+02 -.519E+02 -.209E+01 0.196E+02 0.298E+01 0.475E+00 -.306E+00 0.222E-04 -.176E-04 0.329E-04
-.116E+02 -.106E+02 -.476E+02 0.130E+02 0.111E+02 0.502E+02 -.149E+01 -.354E+00 -.269E+01 -.533E-04 0.443E-05 -.195E-04
0.251E+02 -.266E+02 0.223E+02 -.275E+02 0.271E+02 -.227E+02 0.239E+01 -.149E+01 0.665E+00 0.905E-05 0.390E-04 0.330E-04
-.228E+02 -.270E+02 0.306E+02 0.247E+02 0.283E+02 -.329E+02 -.174E+01 -.137E+01 0.218E+01 -.495E-04 0.580E-04 0.182E-04
-.246E+02 -.284E+02 -.238E+02 0.254E+02 0.293E+02 0.263E+02 -.109E+01 -.946E+00 -.258E+01 -.683E-04 0.403E-04 0.731E-05
-.248E+02 -.809E+02 0.661E+01 0.253E+02 0.815E+02 -.660E+01 -.233E+01 -.467E+01 0.104E+01 -.290E-04 0.385E-04 0.531E-04
-----------------------------------------------------------------------------------------------
0.591E+01 -.198E+02 -.295E+02 0.178E-13 -.114E-12 -.711E-14 -.590E+01 0.198E+02 0.295E+02 -.145E-02 0.488E-03 0.288E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68066 2.39449 4.74906 0.125595 -0.111885 -0.126291
5.59375 4.73432 3.70191 -0.716328 0.266653 0.195670
3.31525 3.76860 6.61142 0.192157 -0.838428 -0.634873
2.84660 6.34987 6.17404 1.951314 5.627581 -2.593512
3.28633 2.44439 5.59721 0.021035 0.862950 0.670242
6.02376 3.24906 4.33821 -0.251863 0.673396 -0.253815
2.71090 5.17026 7.19724 -0.615175 -1.717598 1.799465
5.16636 6.36457 3.78765 1.345252 0.016762 -0.104917
3.20424 1.23411 6.44929 -0.017797 -0.116504 -0.012518
2.14062 2.56194 4.66174 -0.071654 -0.039306 -0.060787
6.73087 2.45488 3.29169 -0.083230 0.173900 0.039725
6.87834 3.43993 5.54862 -0.064798 0.073250 -0.079918
1.22970 4.93727 7.36419 0.254903 0.127467 0.102174
3.42672 5.37005 8.49742 -0.089136 0.155837 -0.085188
3.84726 7.06899 3.47681 -0.028371 -1.016494 0.271641
6.00411 7.01606 2.74371 0.170935 -0.047255 -0.052982
5.66376 6.85919 5.12561 -0.297051 -0.048965 -0.125358
3.35165 7.30719 5.99476 -1.825788 -4.041360 1.051243
-----------------------------------------------------------------------------------
total drift: 0.010234 -0.017814 -0.007979
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4255273579 eV
energy without entropy= -89.4467594543 energy(sigma->0) = -89.43260472
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.978 0.005 4.219
2 1.231 2.948 0.004 4.183
3 1.235 2.972 0.004 4.211
4 1.232 2.947 0.006 4.186
5 0.671 0.951 0.301 1.923
6 0.669 0.936 0.292 1.897
7 0.673 0.986 0.349 2.008
8 0.677 0.943 0.187 1.807
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.145 0.001 0.000 0.146
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.118 0.003 0.000 0.121
--------------------------------------------------
tot 9.10 15.67 1.15 25.92
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 165.402
User time (sec): 164.634
System time (sec): 0.768
Elapsed time (sec): 165.500
Maximum memory used (kb): 888284.
Average memory used (kb): N/A
Minor page faults: 177237
Major page faults: 0
Voluntary context switches: 2434