iterations/neb0_image01_iter119_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 02:01:50
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 0.467 0.245 0.474- 6 1.64 5 1.64
2 0.554 0.476 0.364- 6 1.64 8 1.64
3 0.330 0.380 0.662- 5 1.64 7 1.65
4 0.268 0.644 0.623- 18 0.97 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.726- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.259 0.467- 5 1.49
11 0.670 0.254 0.326- 6 1.48
12 0.684 0.358 0.550- 6 1.49
13 0.117 0.492 0.748- 7 1.48
14 0.336 0.543 0.852- 7 1.49
15 0.391 0.673 0.338- 8 1.49
16 0.624 0.705 0.273- 8 1.49
17 0.563 0.689 0.509- 8 1.50
18 0.351 0.694 0.615- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467259150 0.244725200 0.473879800
0.553616540 0.475881870 0.363566860
0.330192250 0.379511030 0.661716830
0.267514780 0.643671740 0.623130650
0.328151200 0.249862250 0.561040130
0.598663540 0.332661900 0.429763080
0.262147850 0.514891270 0.725818280
0.532294200 0.638750820 0.370709230
0.320798810 0.126013590 0.642950210
0.213073640 0.259494360 0.467041910
0.670160460 0.253956970 0.326329010
0.683616460 0.358212690 0.549590080
0.117497820 0.491504710 0.748105220
0.336301750 0.542910250 0.851944850
0.391007660 0.673334500 0.338240550
0.623606760 0.704887830 0.273395290
0.563334440 0.688673010 0.508742150
0.350848800 0.693573970 0.615093860
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)
0.46725915 0.24472520 0.47387980
0.55361654 0.47588187 0.36356686
0.33019225 0.37951103 0.66171683
0.26751478 0.64367174 0.62313065
0.32815120 0.24986225 0.56104013
0.59866354 0.33266190 0.42976308
0.26214785 0.51489127 0.72581828
0.53229420 0.63875082 0.37070923
0.32079881 0.12601359 0.64295021
0.21307364 0.25949436 0.46704191
0.67016046 0.25395697 0.32632901
0.68361646 0.35821269 0.54959008
0.11749782 0.49150471 0.74810522
0.33630175 0.54291025 0.85194485
0.39100766 0.67333450 0.33824055
0.62360676 0.70488783 0.27339529
0.56333444 0.68867301 0.50874215
0.35084880 0.69357397 0.61509386
position of ions in cartesian coordinates (Angst):
4.67259150 2.44725200 4.73879800
5.53616540 4.75881870 3.63566860
3.30192250 3.79511030 6.61716830
2.67514780 6.43671740 6.23130650
3.28151200 2.49862250 5.61040130
5.98663540 3.32661900 4.29763080
2.62147850 5.14891270 7.25818280
5.32294200 6.38750820 3.70709230
3.20798810 1.26013590 6.42950210
2.13073640 2.59494360 4.67041910
6.70160460 2.53956970 3.26329010
6.83616460 3.58212690 5.49590080
1.17497820 4.91504710 7.48105220
3.36301750 5.42910250 8.51944850
3.91007660 6.73334500 3.38240550
6.23606760 7.04887830 2.73395290
5.63334440 6.88673010 5.08742150
3.50848800 6.93573970 6.15093860
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
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) : 0.3663598E+03 (-0.1429848E+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 = 863.96751910
-Hartree energ DENC = -2658.37738948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87313745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00463991
eigenvalues EBANDS = -271.82363229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.35981287 eV
energy without entropy = 366.36445278 energy(sigma->0) = 366.36135951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3630004E+03 (-0.3497510E+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 = 863.96751910
-Hartree energ DENC = -2658.37738948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87313745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00304523
eigenvalues EBANDS = -634.83172811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35940219 eV
energy without entropy = 3.35635696 energy(sigma->0) = 3.35838711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9905502E+02 (-0.9871057E+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 = 863.96751910
-Hartree energ DENC = -2658.37738948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87313745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02083000
eigenvalues EBANDS = -733.90453405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69561898 eV
energy without entropy = -95.71644898 energy(sigma->0) = -95.70256231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4510864E+01 (-0.4501144E+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 = 863.96751910
-Hartree energ DENC = -2658.37738948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87313745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02760672
eigenvalues EBANDS = -738.42217440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20648261 eV
energy without entropy = -100.23408933 energy(sigma->0) = -100.21568485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9017190E-01 (-0.9011962E-01)
number of electron 49.9999968 magnetization
augmentation part 2.6712386 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01
rms(prec ) = 0.27327E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2658.37738948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87313745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02714324
eigenvalues EBANDS = -738.51188281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29665451 eV
energy without entropy = -100.32379775 energy(sigma->0) = -100.30570226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8612566E+01 (-0.3106273E+01)
number of electron 49.9999972 magnetization
augmentation part 2.1077758 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11675E+01
rms(prec ) = 0.13006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2761.23217066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63468797
PAW double counting = 3107.82937793 -3046.24290823
entropy T*S EENTRO = 0.01882951
eigenvalues EBANDS = -632.29457558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68408876 eV
energy without entropy = -91.70291827 energy(sigma->0) = -91.69036527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8111794E+00 (-0.1820094E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0218742 magnetization
Broyden mixing:
rms(total) = 0.48391E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.58958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
1.1373 1.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2787.25935654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71810846
PAW double counting = 4733.05060617 -4671.57370380
entropy T*S EENTRO = 0.01746211
eigenvalues EBANDS = -607.42869609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87290939 eV
energy without entropy = -90.89037151 energy(sigma->0) = -90.87873010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3790562E+00 (-0.5598005E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0449052 magnetization
Broyden mixing:
rms(total) = 0.16695E+00 rms(broyden)= 0.16694E+00
rms(prec ) = 0.22673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2068 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2802.25980685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96308766
PAW double counting = 5454.34252358 -5392.86849439
entropy T*S EENTRO = 0.01693196
eigenvalues EBANDS = -593.29076540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49385315 eV
energy without entropy = -90.51078511 energy(sigma->0) = -90.49949714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8326021E-01 (-0.1351184E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0481401 magnetization
Broyden mixing:
rms(total) = 0.42710E-01 rms(broyden)= 0.42688E-01
rms(prec ) = 0.84315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
2.3712 1.1086 1.1086 1.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2818.17848064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99028199
PAW double counting = 5763.64406324 -5702.22595803
entropy T*S EENTRO = 0.01662796
eigenvalues EBANDS = -578.25979775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41059294 eV
energy without entropy = -90.42722089 energy(sigma->0) = -90.41613559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5087924E-02 (-0.4522691E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0371878 magnetization
Broyden mixing:
rms(total) = 0.31524E-01 rms(broyden)= 0.31510E-01
rms(prec ) = 0.53472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
2.2851 2.2851 0.9101 1.1174 1.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2826.81783037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35433811
PAW double counting = 5799.76547568 -5738.36156118
entropy T*S EENTRO = 0.01638109
eigenvalues EBANDS = -569.96497864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40550501 eV
energy without entropy = -90.42188611 energy(sigma->0) = -90.41096538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3873826E-02 (-0.6552603E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0393449 magnetization
Broyden mixing:
rms(total) = 0.13985E-01 rms(broyden)= 0.13984E-01
rms(prec ) = 0.32166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
2.6781 1.9454 1.0319 1.1677 1.2353 1.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2827.84330260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30815381
PAW double counting = 5748.28260919 -5686.84655112
entropy T*S EENTRO = 0.01621550
eigenvalues EBANDS = -568.92917391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40937884 eV
energy without entropy = -90.42559434 energy(sigma->0) = -90.41478401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3591882E-02 (-0.7046535E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0439360 magnetization
Broyden mixing:
rms(total) = 0.12907E-01 rms(broyden)= 0.12896E-01
rms(prec ) = 0.22904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.6401 2.5846 0.9513 1.1261 1.1261 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2830.20430049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37632449
PAW double counting = 5745.49766320 -5684.04800203
entropy T*S EENTRO = 0.01602355
eigenvalues EBANDS = -566.65334975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41297072 eV
energy without entropy = -90.42899427 energy(sigma->0) = -90.41831190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2644405E-02 (-0.1524817E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0426342 magnetization
Broyden mixing:
rms(total) = 0.74643E-02 rms(broyden)= 0.74631E-02
rms(prec ) = 0.14452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
3.3595 2.5215 2.0648 0.9302 1.0897 1.0897 1.0902 1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2831.09561970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36486847
PAW double counting = 5727.02856971 -5665.57699123
entropy T*S EENTRO = 0.01603613
eigenvalues EBANDS = -565.75514881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41561513 eV
energy without entropy = -90.43165126 energy(sigma->0) = -90.42096050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2940347E-02 (-0.1345643E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0412633 magnetization
Broyden mixing:
rms(total) = 0.57956E-02 rms(broyden)= 0.57923E-02
rms(prec ) = 0.91720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
4.4072 2.4985 2.3363 1.1405 1.1405 1.0648 0.9007 0.9871 0.9871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2832.51491159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39952555
PAW double counting = 5736.96658439 -5675.51577946
entropy T*S EENTRO = 0.01597160
eigenvalues EBANDS = -564.37261626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41855547 eV
energy without entropy = -90.43452708 energy(sigma->0) = -90.42387934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2013909E-02 (-0.3701193E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0402103 magnetization
Broyden mixing:
rms(total) = 0.45279E-02 rms(broyden)= 0.45267E-02
rms(prec ) = 0.66599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7725
5.1313 2.6524 2.3673 1.4330 1.0740 1.0740 1.0700 1.0700 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2833.03047840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41310861
PAW double counting = 5741.52210512 -5680.07420454
entropy T*S EENTRO = 0.01591265
eigenvalues EBANDS = -563.86968313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42056938 eV
energy without entropy = -90.43648203 energy(sigma->0) = -90.42587360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1389564E-02 (-0.7812831E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0421418 magnetization
Broyden mixing:
rms(total) = 0.35734E-02 rms(broyden)= 0.35690E-02
rms(prec ) = 0.49494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8823
5.9765 3.0549 2.6056 1.8130 1.0209 1.0209 1.1432 1.1432 1.1068 0.9521
0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2832.97063420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39918361
PAW double counting = 5736.24234339 -5674.78995032
entropy T*S EENTRO = 0.01588378
eigenvalues EBANDS = -563.92145551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42195895 eV
energy without entropy = -90.43784273 energy(sigma->0) = -90.42725354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.7613363E-03 (-0.1521059E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0421282 magnetization
Broyden mixing:
rms(total) = 0.22633E-02 rms(broyden)= 0.22630E-02
rms(prec ) = 0.28746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
6.4833 3.0696 2.4658 2.1434 1.0212 1.0212 1.1367 1.1367 1.0025 1.0025
1.0086 0.8675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2833.03203287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39847495
PAW double counting = 5738.12176321 -5676.66961103
entropy T*S EENTRO = 0.01590233
eigenvalues EBANDS = -563.85988717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42272028 eV
energy without entropy = -90.43862261 energy(sigma->0) = -90.42802106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1998759E-03 (-0.6310559E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0419916 magnetization
Broyden mixing:
rms(total) = 0.11622E-02 rms(broyden)= 0.11615E-02
rms(prec ) = 0.15489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
6.8165 3.4144 2.4841 2.4841 1.6712 1.0393 1.0393 1.1640 1.1640 1.0478
1.0478 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2832.98442798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39549351
PAW double counting = 5737.83795671 -5676.38546334
entropy T*S EENTRO = 0.01589823
eigenvalues EBANDS = -563.90504758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42292016 eV
energy without entropy = -90.43881839 energy(sigma->0) = -90.42821957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2022555E-03 (-0.4948816E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0414938 magnetization
Broyden mixing:
rms(total) = 0.59424E-03 rms(broyden)= 0.59324E-03
rms(prec ) = 0.78624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9352
7.2655 4.0719 2.6557 2.2849 1.7044 1.0182 1.0182 1.1122 1.1122 1.0852
1.0852 0.9750 0.8522 0.8522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2833.01432110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39767594
PAW double counting = 5740.05241509 -5678.60062448
entropy T*S EENTRO = 0.01588958
eigenvalues EBANDS = -563.87682775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42312241 eV
energy without entropy = -90.43901199 energy(sigma->0) = -90.42841894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2374355E-04 (-0.3905438E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0414820 magnetization
Broyden mixing:
rms(total) = 0.61740E-03 rms(broyden)= 0.61730E-03
rms(prec ) = 0.76516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
7.4524 4.0879 2.6104 2.0817 2.0817 1.0670 1.0670 1.1839 1.1839 1.1817
1.1817 1.0012 0.9148 0.9148 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2833.01070936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39749684
PAW double counting = 5739.97733631 -5678.52557890
entropy T*S EENTRO = 0.01589370
eigenvalues EBANDS = -563.88025505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42314616 eV
energy without entropy = -90.43903986 energy(sigma->0) = -90.42844406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3658187E-04 (-0.6554774E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0415347 magnetization
Broyden mixing:
rms(total) = 0.49892E-03 rms(broyden)= 0.49880E-03
rms(prec ) = 0.63320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9721
7.6844 4.6004 2.7430 2.7430 2.1481 1.5253 1.0288 1.0288 1.1192 1.1192
1.1113 1.1113 0.9236 0.9236 0.8885 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2833.00690728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39758938
PAW double counting = 5739.16201035 -5677.71034537
entropy T*S EENTRO = 0.01589762
eigenvalues EBANDS = -563.88409773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42318274 eV
energy without entropy = -90.43908036 energy(sigma->0) = -90.42848194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1555044E-04 (-0.3684060E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0415766 magnetization
Broyden mixing:
rms(total) = 0.24959E-03 rms(broyden)= 0.24950E-03
rms(prec ) = 0.31336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9305
7.7467 4.6587 2.7456 2.7456 2.1152 1.7671 1.0650 1.0650 1.0715 1.0715
1.1157 1.1157 0.9865 0.9865 0.8914 0.8914 0.7797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2832.99532842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39698857
PAW double counting = 5738.62476664 -5677.17299350
entropy T*S EENTRO = 0.01589282
eigenvalues EBANDS = -563.89519469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42319829 eV
energy without entropy = -90.43909111 energy(sigma->0) = -90.42849590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1975061E-05 (-0.3939045E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0415766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.96751910
-Hartree energ DENC = -2832.99030367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39663440
PAW double counting = 5738.61555400 -5677.16366834
entropy T*S EENTRO = 0.01588932
eigenvalues EBANDS = -563.89997628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42320026 eV
energy without entropy = -90.43908959 energy(sigma->0) = -90.42849671
--------------------------------------------------------------------------------------------------------
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 -79.6705 2 -79.7326 3 -79.6683 4 -79.6497 5 -93.1157
6 -93.1120 7 -92.9641 8 -92.8604 9 -39.6577 10 -39.6423
11 -39.6512 12 -39.6378 13 -39.6016 14 -39.6066 15 -39.7543
16 -39.7837 17 -39.8988 18 -43.9010
E-fermi : -5.7933 XC(G=0): -2.6531 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2189 2.00000
2 -24.0259 2.00000
3 -23.6810 2.00000
4 -23.3449 2.00000
5 -14.0920 2.00000
6 -13.4449 2.00000
7 -12.6225 2.00000
8 -11.5971 2.00000
9 -10.5815 2.00000
10 -9.7673 2.00000
11 -9.4527 2.00000
12 -9.3078 2.00000
13 -9.0108 2.00000
14 -8.6201 2.00000
15 -8.4562 2.00000
16 -8.2191 2.00000
17 -7.9151 2.00000
18 -7.7318 2.00000
19 -7.1213 2.00000
20 -6.9388 2.00000
21 -6.7222 2.00000
22 -6.5585 2.00000
23 -6.3469 2.00064
24 -6.2053 2.01309
25 -5.9563 1.98772
26 0.0003 0.00000
27 0.0182 0.00000
28 0.5471 0.00000
29 0.6355 0.00000
30 0.7245 0.00000
31 1.1317 0.00000
32 1.3755 0.00000
33 1.5107 0.00000
34 1.6357 0.00000
35 1.6820 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2194 2.00000
2 -24.0265 2.00000
3 -23.6814 2.00000
4 -23.3455 2.00000
5 -14.0922 2.00000
6 -13.4451 2.00000
7 -12.6230 2.00000
8 -11.5975 2.00000
9 -10.5811 2.00000
10 -9.7671 2.00000
11 -9.4550 2.00000
12 -9.3084 2.00000
13 -9.0107 2.00000
14 -8.6206 2.00000
15 -8.4560 2.00000
16 -8.2189 2.00000
17 -7.9163 2.00000
18 -7.7323 2.00000
19 -7.1237 2.00000
20 -6.9404 2.00000
21 -6.7229 2.00000
22 -6.5594 2.00000
23 -6.3493 2.00061
24 -6.2007 2.01416
25 -5.9606 1.99778
26 0.0182 0.00000
27 0.1328 0.00000
28 0.5680 0.00000
29 0.6671 0.00000
30 0.7714 0.00000
31 0.9378 0.00000
32 1.2769 0.00000
33 1.4402 0.00000
34 1.6472 0.00000
35 1.6986 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2194 2.00000
2 -24.0264 2.00000
3 -23.6814 2.00000
4 -23.3454 2.00000
5 -14.0918 2.00000
6 -13.4449 2.00000
7 -12.6243 2.00000
8 -11.5978 2.00000
9 -10.5792 2.00000
10 -9.7678 2.00000
11 -9.4530 2.00000
12 -9.3098 2.00000
13 -9.0105 2.00000
14 -8.6192 2.00000
15 -8.4603 2.00000
16 -8.2211 2.00000
17 -7.9187 2.00000
18 -7.7317 2.00000
19 -7.1204 2.00000
20 -6.9405 2.00000
21 -6.7231 2.00000
22 -6.5601 2.00000
23 -6.3441 2.00069
24 -6.2061 2.01293
25 -5.9510 1.97405
26 0.0144 0.00000
27 0.0316 0.00000
28 0.5054 0.00000
29 0.6616 0.00000
30 0.9432 0.00000
31 0.9773 0.00000
32 1.1196 0.00000
33 1.4664 0.00000
34 1.5651 0.00000
35 1.7239 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2195 2.00000
2 -24.0264 2.00000
3 -23.6814 2.00000
4 -23.3454 2.00000
5 -14.0923 2.00000
6 -13.4449 2.00000
7 -12.6230 2.00000
8 -11.5979 2.00000
9 -10.5813 2.00000
10 -9.7680 2.00000
11 -9.4541 2.00000
12 -9.3086 2.00000
13 -9.0100 2.00000
14 -8.6195 2.00000
15 -8.4567 2.00000
16 -8.2202 2.00000
17 -7.9162 2.00000
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19 -7.1231 2.00000
20 -6.9375 2.00000
21 -6.7227 2.00000
22 -6.5590 2.00000
23 -6.3492 2.00061
24 -6.2066 2.01283
25 -5.9574 1.99029
26 0.0172 0.00000
27 0.1465 0.00000
28 0.4757 0.00000
29 0.6885 0.00000
30 0.7690 0.00000
31 1.0062 0.00000
32 1.2234 0.00000
33 1.4234 0.00000
34 1.5888 0.00000
35 1.7060 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2194 2.00000
2 -24.0264 2.00000
3 -23.6815 2.00000
4 -23.3453 2.00000
5 -14.0918 2.00000
6 -13.4449 2.00000
7 -12.6245 2.00000
8 -11.5975 2.00000
9 -10.5785 2.00000
10 -9.7671 2.00000
11 -9.4549 2.00000
12 -9.3099 2.00000
13 -9.0099 2.00000
14 -8.6191 2.00000
15 -8.4598 2.00000
16 -8.2202 2.00000
17 -7.9191 2.00000
18 -7.7316 2.00000
19 -7.1223 2.00000
20 -6.9412 2.00000
21 -6.7229 2.00000
22 -6.5605 2.00000
23 -6.3458 2.00066
24 -6.2005 2.01420
25 -5.9546 1.98343
26 0.0275 0.00000
27 0.1123 0.00000
28 0.5867 0.00000
29 0.7191 0.00000
30 0.8442 0.00000
31 1.0242 0.00000
32 1.1995 0.00000
33 1.2931 0.00000
34 1.5211 0.00000
35 1.5608 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2193 2.00000
2 -24.0263 2.00000
3 -23.6814 2.00000
4 -23.3455 2.00000
5 -14.0919 2.00000
6 -13.4446 2.00000
7 -12.6246 2.00000
8 -11.5979 2.00000
9 -10.5787 2.00000
10 -9.7681 2.00000
11 -9.4539 2.00000
12 -9.3102 2.00000
13 -9.0093 2.00000
14 -8.6181 2.00000
15 -8.4604 2.00000
16 -8.2215 2.00000
17 -7.9191 2.00000
18 -7.7319 2.00000
19 -7.1213 2.00000
20 -6.9384 2.00000
21 -6.7228 2.00000
22 -6.5600 2.00000
23 -6.3456 2.00067
24 -6.2064 2.01286
25 -5.9508 1.97355
26 0.0668 0.00000
27 0.0931 0.00000
28 0.5079 0.00000
29 0.6979 0.00000
30 0.8237 0.00000
31 1.0277 0.00000
32 1.1359 0.00000
33 1.3341 0.00000
34 1.4830 0.00000
35 1.7408 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2192 2.00000
2 -24.0264 2.00000
3 -23.6813 2.00000
4 -23.3455 2.00000
5 -14.0923 2.00000
6 -13.4449 2.00000
7 -12.6232 2.00000
8 -11.5976 2.00000
9 -10.5806 2.00000
10 -9.7673 2.00000
11 -9.4559 2.00000
12 -9.3088 2.00000
13 -9.0095 2.00000
14 -8.6193 2.00000
15 -8.4562 2.00000
16 -8.2194 2.00000
17 -7.9167 2.00000
18 -7.7325 2.00000
19 -7.1249 2.00000
20 -6.9383 2.00000
21 -6.7222 2.00000
22 -6.5594 2.00000
23 -6.3508 2.00058
24 -6.2010 2.01409
25 -5.9607 1.99790
26 0.0287 0.00000
27 0.2307 0.00000
28 0.6094 0.00000
29 0.6764 0.00000
30 0.8260 0.00000
31 0.9781 0.00000
32 1.1999 0.00000
33 1.2806 0.00000
34 1.4273 0.00000
35 1.5721 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0260 2.00000
3 -23.6810 2.00000
4 -23.3450 2.00000
5 -14.0917 2.00000
6 -13.4444 2.00000
7 -12.6243 2.00000
8 -11.5974 2.00000
9 -10.5778 2.00000
10 -9.7671 2.00000
11 -9.4555 2.00000
12 -9.3101 2.00000
13 -9.0083 2.00000
14 -8.6174 2.00000
15 -8.4595 2.00000
16 -8.2204 2.00000
17 -7.9192 2.00000
18 -7.7313 2.00000
19 -7.1227 2.00000
20 -6.9386 2.00000
21 -6.7219 2.00000
22 -6.5601 2.00000
23 -6.3467 2.00065
24 -6.2003 2.01425
25 -5.9539 1.98177
26 0.0711 0.00000
27 0.1691 0.00000
28 0.5835 0.00000
29 0.6539 0.00000
30 0.9441 0.00000
31 1.1037 0.00000
32 1.1588 0.00000
33 1.3031 0.00000
34 1.4806 0.00000
35 1.5498 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
13.676 -16.757 -0.044 -0.021 0.004 0.056 0.026 -0.005
-16.757 20.561 0.056 0.027 -0.005 -0.071 -0.033 0.006
-0.044 0.056 -10.245 0.012 -0.037 12.655 -0.016 0.049
-0.021 0.027 0.012 -10.248 0.061 -0.016 12.658 -0.082
0.004 -0.005 -0.037 0.061 -10.342 0.049 -0.082 12.785
0.056 -0.071 12.655 -0.016 0.049 -15.551 0.021 -0.066
0.026 -0.033 -0.016 12.658 -0.082 0.021 -15.555 0.110
-0.005 0.006 0.049 -0.082 12.785 -0.066 0.110 -15.725
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.155 0.071 -0.012 0.062 0.029 -0.005
0.574 0.140 0.144 0.067 -0.012 0.028 0.013 -0.002
0.155 0.144 2.269 -0.023 0.073 0.281 -0.016 0.051
0.071 0.067 -0.023 2.289 -0.122 -0.016 0.287 -0.084
-0.012 -0.012 0.073 -0.122 2.463 0.051 -0.084 0.413
0.062 0.028 0.281 -0.016 0.051 0.039 -0.005 0.014
0.029 0.013 -0.016 0.287 -0.084 -0.005 0.042 -0.024
-0.005 -0.002 0.051 -0.084 0.413 0.014 -0.024 0.077
------------------------ 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 5.54426 960.17919 -101.75797 -60.32606 -39.38500 -587.03798
Hartree 735.73910 1387.07767 710.19547 -59.51081 -18.83125 -424.44455
E(xc) -204.15130 -203.51670 -204.46558 0.06413 -0.02455 -0.31513
Local -1316.85822 -2901.18384 -1204.89266 127.39207 55.46359 998.72549
n-local 17.13683 16.52242 16.07425 0.42927 -0.72127 -0.22682
augment 6.94565 6.52871 8.26695 -0.58462 0.23598 0.48941
Kinetic 745.16528 723.90329 766.13761 -7.34556 3.11758 12.54349
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9453530 -2.9561968 -2.9088885 0.1184218 -0.1449275 -0.2660958
in kB -4.7189778 -4.7363515 -4.6605552 0.1897328 -0.2321995 -0.4263327
external PRESSURE = -4.7052948 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
-----------------------------------------------------------------------------------------------
-.308E+02 0.181E+03 0.603E+02 0.324E+02 -.199E+03 -.688E+02 -.159E+01 0.181E+02 0.854E+01 -.185E-03 -.798E-04 0.406E-03
-.584E+02 -.415E+02 0.136E+03 0.539E+02 0.369E+02 -.151E+03 0.450E+01 0.453E+01 0.149E+02 0.402E-03 0.267E-03 0.153E-03
0.133E+02 0.488E+02 -.125E+03 0.178E+00 -.497E+02 0.133E+03 -.135E+02 0.838E+00 -.777E+01 -.481E-03 -.347E-03 0.112E-04
0.110E+03 -.159E+03 0.233E+02 -.143E+03 0.164E+03 -.403E+02 0.338E+02 -.511E+01 0.169E+02 -.672E-03 0.593E-03 0.243E-03
0.115E+03 0.132E+03 -.109E+01 -.118E+03 -.135E+03 0.815E+00 0.279E+01 0.223E+01 0.305E+00 -.550E-03 -.442E-03 0.250E-03
-.161E+03 0.635E+02 0.175E+02 0.165E+03 -.646E+02 -.169E+02 -.355E+01 0.119E+01 -.665E+00 0.812E-03 -.990E-03 0.526E-03
0.783E+02 -.255E+02 -.147E+03 -.801E+02 0.268E+02 0.150E+03 0.173E+01 -.147E+01 -.272E+01 -.327E-03 0.750E-03 -.135E-04
-.197E+02 -.144E+03 0.430E+02 0.192E+02 0.147E+03 -.431E+02 0.562E+00 -.334E+01 0.988E-01 -.196E-03 0.155E-02 0.649E-04
0.113E+02 0.429E+02 -.249E+02 -.115E+02 -.456E+02 0.267E+02 0.160E+00 0.265E+01 -.176E+01 -.623E-04 -.505E-04 0.220E-04
0.441E+02 0.127E+02 0.283E+02 -.466E+02 -.125E+02 -.304E+02 0.244E+01 -.199E+00 0.201E+01 -.189E-04 -.460E-04 0.918E-04
-.333E+02 0.279E+02 0.324E+02 0.349E+02 -.296E+02 -.347E+02 -.155E+01 0.171E+01 0.225E+01 0.613E-04 -.856E-04 -.109E-04
-.418E+02 0.104E+01 -.315E+02 0.436E+02 -.495E+00 0.340E+02 -.179E+01 -.524E+00 -.253E+01 0.658E-04 -.312E-04 0.590E-04
0.481E+02 0.307E+01 -.205E+02 -.513E+02 -.358E+01 0.210E+02 0.314E+01 0.485E+00 -.482E+00 -.394E-06 0.364E-04 0.184E-04
-.122E+02 -.117E+02 -.465E+02 0.137E+02 0.123E+02 0.492E+02 -.156E+01 -.579E+00 -.268E+01 -.335E-04 0.558E-04 0.284E-04
0.298E+02 -.234E+02 0.229E+02 -.327E+02 0.241E+02 -.236E+02 0.299E+01 -.725E+00 0.679E+00 0.338E-04 0.886E-04 0.131E-04
-.250E+02 -.268E+02 0.281E+02 0.269E+02 0.282E+02 -.301E+02 -.192E+01 -.139E+01 0.205E+01 -.337E-04 0.807E-04 -.333E-05
-.206E+02 -.288E+02 -.246E+02 0.213E+02 0.298E+02 0.274E+02 -.693E+00 -.100E+01 -.273E+01 -.345E-04 0.813E-04 0.397E-05
-.659E+02 -.662E+02 0.199E+01 0.726E+02 0.704E+02 -.282E+01 -.687E+01 -.435E+01 0.834E+00 -.395E-03 -.128E-03 0.714E-04
-----------------------------------------------------------------------------------------------
-.191E+02 -.130E+02 -.272E+02 0.426E-13 0.426E-13 -.639E-13 0.191E+02 0.130E+02 0.272E+02 -.161E-02 0.130E-02 0.193E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67259 2.44725 4.73880 -0.032766 -0.002371 0.021834
5.53617 4.75882 3.63567 0.005869 -0.029963 -0.015523
3.30192 3.79511 6.61717 0.027080 -0.023038 -0.014090
2.67515 6.43672 6.23131 0.189995 0.199556 -0.059518
3.28151 2.49862 5.61040 -0.017818 0.030303 0.031085
5.98664 3.32662 4.29763 -0.000022 0.027233 -0.024268
2.62148 5.14891 7.25818 -0.049243 -0.111227 0.094255
5.32294 6.38751 3.70709 0.004545 0.020591 -0.019246
3.20799 1.26014 6.42950 0.015272 -0.014022 -0.000449
2.13074 2.59494 4.67042 -0.011045 0.010415 -0.006217
6.70160 2.53957 3.26329 0.015053 0.004246 -0.014419
6.83616 3.58213 5.49590 -0.002387 0.021276 -0.003143
1.17498 4.91505 7.48105 -0.060285 -0.023254 0.021915
3.36302 5.42910 8.51945 0.010759 0.011189 -0.016233
3.91008 6.73335 3.38241 0.015163 -0.037766 -0.013544
6.23607 7.04888 2.73395 0.029834 0.006142 0.009241
5.63334 6.88673 5.08742 -0.010402 0.008252 0.007127
3.50849 6.93574 6.15094 -0.129601 -0.097564 0.001192
-----------------------------------------------------------------------------------
total drift: 0.009040 0.021706 0.001289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4232002639 eV
energy without entropy= -90.4390895885 energy(sigma->0) = -90.42849671
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.216
2 1.232 2.979 0.005 4.215
3 1.234 2.978 0.004 4.217
4 1.246 2.944 0.010 4.200
5 0.671 0.957 0.307 1.935
6 0.671 0.957 0.308 1.936
7 0.674 0.965 0.303 1.942
8 0.686 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.207
User time (sec): 160.295
System time (sec): 0.912
Elapsed time (sec): 161.397
Maximum memory used (kb): 891216.
Average memory used (kb): N/A
Minor page faults: 173422
Major page faults: 0
Voluntary context switches: 5265