iterations/neb0_image02_iter89_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 00:37:40
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 0.237 0.478- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.375 0.665- 7 1.64 5 1.64
4 0.279 0.633 0.600- 18 0.98 7 1.65
5 0.330 0.243 0.566- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.532 0.640 0.378- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.325 0.121 0.651- 5 1.49
10 0.213 0.249 0.473- 5 1.49
11 0.665 0.261 0.322- 6 1.48
12 0.683 0.354 0.549- 6 1.49
13 0.120 0.496 0.737- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.391 0.682 0.355- 8 1.49
16 0.619 0.697 0.272- 8 1.49
17 0.578 0.691 0.512- 8 1.50
18 0.340 0.709 0.615- 4 0.98
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)
0.468008600 0.237339800 0.478000420
0.540271200 0.475602220 0.374804750
0.330799190 0.374931770 0.664512410
0.279251420 0.633486590 0.599513650
0.329536530 0.243263470 0.566119230
0.594296910 0.331953010 0.431609590
0.265141960 0.516969810 0.714812600
0.531517900 0.640015910 0.378431360
0.324551580 0.120985560 0.650977200
0.213491660 0.249391110 0.472610870
0.664939540 0.260783640 0.322157270
0.683147440 0.354242840 0.549064910
0.119778190 0.495928020 0.737280890
0.338228410 0.558769480 0.837562830
0.390739510 0.681885340 0.355497130
0.618650850 0.697005210 0.271749320
0.577619820 0.691045900 0.511636150
0.340115410 0.708918290 0.614717440
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)
0.46800860 0.23733980 0.47800042
0.54027120 0.47560222 0.37480475
0.33079919 0.37493177 0.66451241
0.27925142 0.63348659 0.59951365
0.32953653 0.24326347 0.56611923
0.59429691 0.33195301 0.43160959
0.26514196 0.51696981 0.71481260
0.53151790 0.64001591 0.37843136
0.32455158 0.12098556 0.65097720
0.21349166 0.24939111 0.47261087
0.66493954 0.26078364 0.32215727
0.68314744 0.35424284 0.54906491
0.11977819 0.49592802 0.73728089
0.33822841 0.55876948 0.83756283
0.39073951 0.68188534 0.35549713
0.61865085 0.69700521 0.27174932
0.57761982 0.69104590 0.51163615
0.34011541 0.70891829 0.61471744
position of ions in cartesian coordinates (Angst):
4.68008600 2.37339800 4.78000420
5.40271200 4.75602220 3.74804750
3.30799190 3.74931770 6.64512410
2.79251420 6.33486590 5.99513650
3.29536530 2.43263470 5.66119230
5.94296910 3.31953010 4.31609590
2.65141960 5.16969810 7.14812600
5.31517900 6.40015910 3.78431360
3.24551580 1.20985560 6.50977200
2.13491660 2.49391110 4.72610870
6.64939540 2.60783640 3.22157270
6.83147440 3.54242840 5.49064910
1.19778190 4.95928020 7.37280890
3.38228410 5.58769480 8.37562830
3.90739510 6.81885340 3.55497130
6.18650850 6.97005210 2.71749320
5.77619820 6.91045900 5.11636150
3.40115410 7.08918290 6.14717440
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3678883E+03 (-0.1429398E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2701.43698464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90158725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00301554
eigenvalues EBANDS = -270.19006556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.88833682 eV
energy without entropy = 367.89135236 energy(sigma->0) = 367.88934200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3632080E+03 (-0.3484650E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2701.43698464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90158725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00488742
eigenvalues EBANDS = -633.40599724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.68030810 eV
energy without entropy = 4.67542067 energy(sigma->0) = 4.67867896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001576E+03 (-0.9982321E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2701.43698464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90158725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01836512
eigenvalues EBANDS = -733.57709583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47731279 eV
energy without entropy = -95.49567791 energy(sigma->0) = -95.48343450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4680755E+01 (-0.4669895E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2701.43698464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90158725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02517811
eigenvalues EBANDS = -738.26466403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15806800 eV
energy without entropy = -100.18324611 energy(sigma->0) = -100.16646071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9250546E-01 (-0.9246407E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6694220 magnetization
Broyden mixing:
rms(total) = 0.22224E+01 rms(broyden)= 0.22213E+01
rms(prec ) = 0.27322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2701.43698464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90158725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02470803
eigenvalues EBANDS = -738.35669942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25057347 eV
energy without entropy = -100.27528150 energy(sigma->0) = -100.25880948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8591377E+01 (-0.3085082E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1091317 magnetization
Broyden mixing:
rms(total) = 0.11696E+01 rms(broyden)= 0.11692E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2804.35236799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63369028
PAW double counting = 3107.35508159 -3045.76695042
entropy T*S EENTRO = 0.02039452
eigenvalues EBANDS = -632.07619267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65919618 eV
energy without entropy = -91.67959070 energy(sigma->0) = -91.66599435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8251467E+00 (-0.1820534E+00)
number of electron 50.0000004 magnetization
augmentation part 2.0216257 magnetization
Broyden mixing:
rms(total) = 0.48343E+00 rms(broyden)= 0.48336E+00
rms(prec ) = 0.59096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
1.1385 1.3857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2830.72378282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72309129
PAW double counting = 4739.44641379 -4677.97480855
entropy T*S EENTRO = 0.01919341
eigenvalues EBANDS = -606.85130516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83404952 eV
energy without entropy = -90.85324293 energy(sigma->0) = -90.84044732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3872251E+00 (-0.5623559E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0447329 magnetization
Broyden mixing:
rms(total) = 0.16836E+00 rms(broyden)= 0.16834E+00
rms(prec ) = 0.23060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2039 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2845.85147442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95905454
PAW double counting = 5452.31615504 -5390.84685969
entropy T*S EENTRO = 0.01841690
eigenvalues EBANDS = -592.56926534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44682445 eV
energy without entropy = -90.46524135 energy(sigma->0) = -90.45296342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8936902E-01 (-0.1390857E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0482391 magnetization
Broyden mixing:
rms(total) = 0.43460E-01 rms(broyden)= 0.43437E-01
rms(prec ) = 0.87350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.3631 1.1096 1.1096 1.4510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2862.09926406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99419469
PAW double counting = 5761.44308829 -5700.02974786
entropy T*S EENTRO = 0.01825422
eigenvalues EBANDS = -577.21112924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35745543 eV
energy without entropy = -90.37570965 energy(sigma->0) = -90.36354017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6418164E-02 (-0.4692468E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0372349 magnetization
Broyden mixing:
rms(total) = 0.32247E-01 rms(broyden)= 0.32234E-01
rms(prec ) = 0.55339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
2.2752 2.2752 0.9055 1.1148 1.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2870.96209491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36180807
PAW double counting = 5795.96479692 -5734.56536478
entropy T*S EENTRO = 0.01777399
eigenvalues EBANDS = -568.69510508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35103727 eV
energy without entropy = -90.36881126 energy(sigma->0) = -90.35696193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3594481E-02 (-0.7130598E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0392642 magnetization
Broyden mixing:
rms(total) = 0.15126E-01 rms(broyden)= 0.15124E-01
rms(prec ) = 0.33939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.6945 1.9646 1.0875 1.0875 1.2198 1.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2872.22794978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32354699
PAW double counting = 5744.82658223 -5683.39496376
entropy T*S EENTRO = 0.01769921
eigenvalues EBANDS = -567.42669516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35463175 eV
energy without entropy = -90.37233096 energy(sigma->0) = -90.36053149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3322947E-02 (-0.7114649E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0435568 magnetization
Broyden mixing:
rms(total) = 0.12819E-01 rms(broyden)= 0.12809E-01
rms(prec ) = 0.23461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
2.6485 2.6485 0.9563 1.1426 1.1426 1.0959 1.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2874.68343405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39265431
PAW double counting = 5741.90987894 -5680.46458271
entropy T*S EENTRO = 0.01775318
eigenvalues EBANDS = -565.05737288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35795470 eV
energy without entropy = -90.37570788 energy(sigma->0) = -90.36387243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2907998E-02 (-0.1376373E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0428844 magnetization
Broyden mixing:
rms(total) = 0.80765E-02 rms(broyden)= 0.80755E-02
rms(prec ) = 0.15235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
3.4567 2.4943 2.1607 0.9334 1.0906 1.0906 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2875.52514934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37216174
PAW double counting = 5720.36717996 -5658.91735675
entropy T*S EENTRO = 0.01759305
eigenvalues EBANDS = -564.20243986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36086270 eV
energy without entropy = -90.37845575 energy(sigma->0) = -90.36672705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3029753E-02 (-0.1348878E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0414050 magnetization
Broyden mixing:
rms(total) = 0.54540E-02 rms(broyden)= 0.54510E-02
rms(prec ) = 0.90058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7263
4.4202 2.4311 2.4311 1.1415 1.1415 1.0614 0.8927 1.0087 1.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2877.06349141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41281960
PAW double counting = 5733.80008285 -5672.35142481
entropy T*S EENTRO = 0.01747162
eigenvalues EBANDS = -562.70649881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36389245 eV
energy without entropy = -90.38136407 energy(sigma->0) = -90.36971632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2430493E-02 (-0.4236375E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0403982 magnetization
Broyden mixing:
rms(total) = 0.41185E-02 rms(broyden)= 0.41171E-02
rms(prec ) = 0.61685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
5.2378 2.6842 2.2699 1.4931 1.0646 1.0646 1.0852 1.0852 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2877.57769586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42469607
PAW double counting = 5738.17827034 -5676.73270564
entropy T*S EENTRO = 0.01748181
eigenvalues EBANDS = -562.20351817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36632294 eV
energy without entropy = -90.38380475 energy(sigma->0) = -90.37215021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1323341E-02 (-0.5389222E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0420497 magnetization
Broyden mixing:
rms(total) = 0.30129E-02 rms(broyden)= 0.30096E-02
rms(prec ) = 0.43311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8773
5.8571 2.9396 2.6711 1.8053 1.0330 1.0330 1.1516 1.1516 1.1894 0.9344
0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2877.48914303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40955035
PAW double counting = 5732.24717838 -5670.79751274
entropy T*S EENTRO = 0.01749023
eigenvalues EBANDS = -562.28235799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36764628 eV
energy without entropy = -90.38513652 energy(sigma->0) = -90.37347636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.8838809E-03 (-0.1630615E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0421065 magnetization
Broyden mixing:
rms(total) = 0.17680E-02 rms(broyden)= 0.17674E-02
rms(prec ) = 0.23082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8578
6.4458 3.0769 2.5003 2.0808 1.0220 1.0220 1.1265 1.1265 1.1019 0.9547
0.9547 0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2877.57234158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41025071
PAW double counting = 5734.67177719 -5673.22236732
entropy T*S EENTRO = 0.01744846
eigenvalues EBANDS = -562.20044614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36853016 eV
energy without entropy = -90.38597862 energy(sigma->0) = -90.37434632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1510962E-03 (-0.3337467E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0419676 magnetization
Broyden mixing:
rms(total) = 0.10381E-02 rms(broyden)= 0.10378E-02
rms(prec ) = 0.14192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9315
6.7292 3.5092 2.4788 2.4788 1.6430 1.0164 1.0164 1.1463 1.1463 1.0748
1.0748 0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2877.53949084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40820321
PAW double counting = 5734.37235631 -5672.92286970
entropy T*S EENTRO = 0.01744785
eigenvalues EBANDS = -562.23147661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36868126 eV
energy without entropy = -90.38612912 energy(sigma->0) = -90.37449721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2211402E-03 (-0.4033777E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0416382 magnetization
Broyden mixing:
rms(total) = 0.42828E-03 rms(broyden)= 0.42748E-03
rms(prec ) = 0.60766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9319
7.3372 4.0394 2.6321 2.3014 1.6882 1.0082 1.0082 1.1030 1.1030 1.0649
1.0649 0.9655 0.8654 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2877.54311711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40873074
PAW double counting = 5735.74849333 -5674.29931684
entropy T*S EENTRO = 0.01743339
eigenvalues EBANDS = -562.22827443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36890240 eV
energy without entropy = -90.38633579 energy(sigma->0) = -90.37471353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3019314E-04 (-0.2798346E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0416025 magnetization
Broyden mixing:
rms(total) = 0.43925E-03 rms(broyden)= 0.43919E-03
rms(prec ) = 0.57885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9607
7.5122 4.1414 2.6534 2.1773 2.1773 1.2136 1.2136 1.0457 1.0457 1.2044
1.2044 0.9776 0.9776 0.9065 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2877.53910877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40865207
PAW double counting = 5735.76225427 -5674.31318906
entropy T*S EENTRO = 0.01743651
eigenvalues EBANDS = -562.23212613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36893259 eV
energy without entropy = -90.38636911 energy(sigma->0) = -90.37474477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4873798E-04 (-0.6544014E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0415877 magnetization
Broyden mixing:
rms(total) = 0.26648E-03 rms(broyden)= 0.26634E-03
rms(prec ) = 0.34473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
7.7179 4.5150 2.6048 2.6048 2.1926 1.5998 1.0280 1.0280 1.1394 1.1394
1.0973 1.0973 0.9435 0.9435 0.8758 0.8758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2877.53461773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40872210
PAW double counting = 5735.22382519 -5673.77489470
entropy T*S EENTRO = 0.01744490
eigenvalues EBANDS = -562.23660961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36898133 eV
energy without entropy = -90.38642624 energy(sigma->0) = -90.37479630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1162475E-04 (-0.3558412E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0416797 magnetization
Broyden mixing:
rms(total) = 0.24405E-03 rms(broyden)= 0.24394E-03
rms(prec ) = 0.30781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9420
7.7909 4.7056 2.7371 2.7371 2.2169 1.7812 1.0705 1.0705 1.0492 1.0492
1.0889 1.0889 0.9818 0.9818 0.9016 0.9016 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2877.51974615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40788973
PAW double counting = 5734.81356722 -5673.36446857
entropy T*S EENTRO = 0.01744211
eigenvalues EBANDS = -562.25082582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36899296 eV
energy without entropy = -90.38643507 energy(sigma->0) = -90.37480699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2726321E-05 (-0.9472677E-07)
number of electron 50.0000003 magnetization
augmentation part 2.0416797 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 906.89199732
-Hartree energ DENC = -2877.51944949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40786694
PAW double counting = 5734.78728092 -5673.33817803
entropy T*S EENTRO = 0.01743873
eigenvalues EBANDS = -562.25110328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36899568 eV
energy without entropy = -90.38643441 energy(sigma->0) = -90.37480859
--------------------------------------------------------------------------------------------------------
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 -79.6366 2 -79.6483 3 -79.6662 4 -79.6776 5 -93.1225
6 -93.0615 7 -92.9913 8 -92.7195 9 -39.6723 10 -39.6406
11 -39.6186 12 -39.5913 13 -39.5714 14 -39.6589 15 -39.6096
16 -39.6427 17 -39.7403 18 -43.9103
E-fermi : -5.7465 XC(G=0): -2.6474 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -23.9964 2.00000
3 -23.6409 2.00000
4 -23.3164 2.00000
5 -14.0421 2.00000
6 -13.4144 2.00000
7 -12.5716 2.00000
8 -11.5381 2.00000
9 -10.5020 2.00000
10 -9.8452 2.00000
11 -9.4340 2.00000
12 -9.3432 2.00000
13 -8.9420 2.00000
14 -8.5913 2.00000
15 -8.4946 2.00000
16 -8.1980 2.00000
17 -7.8366 2.00000
18 -7.5890 2.00000
19 -7.0983 2.00000
20 -6.8972 2.00000
21 -6.8116 2.00000
22 -6.4391 2.00001
23 -6.3121 2.00047
24 -6.1335 2.01960
25 -5.9066 1.98045
26 -0.0280 0.00000
27 0.0768 0.00000
28 0.5829 0.00000
29 0.6401 0.00000
30 0.7077 0.00000
31 1.1761 0.00000
32 1.3705 0.00000
33 1.5384 0.00000
34 1.5863 0.00000
35 1.7812 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2206 2.00000
2 -23.9969 2.00000
3 -23.6414 2.00000
4 -23.3169 2.00000
5 -14.0424 2.00000
6 -13.4146 2.00000
7 -12.5721 2.00000
8 -11.5386 2.00000
9 -10.5014 2.00000
10 -9.8455 2.00000
11 -9.4358 2.00000
12 -9.3441 2.00000
13 -8.9420 2.00000
14 -8.5918 2.00000
15 -8.4941 2.00000
16 -8.1981 2.00000
17 -7.8376 2.00000
18 -7.5895 2.00000
19 -7.1007 2.00000
20 -6.8985 2.00000
21 -6.8128 2.00000
22 -6.4405 2.00001
23 -6.3137 2.00045
24 -6.1287 2.02107
25 -5.9112 1.99171
26 0.0357 0.00000
27 0.1543 0.00000
28 0.5302 0.00000
29 0.6955 0.00000
30 0.7489 0.00000
31 0.9536 0.00000
32 1.3081 0.00000
33 1.4619 0.00000
34 1.6510 0.00000
35 1.7546 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2207 2.00000
2 -23.9970 2.00000
3 -23.6413 2.00000
4 -23.3169 2.00000
5 -14.0417 2.00000
6 -13.4144 2.00000
7 -12.5741 2.00000
8 -11.5389 2.00000
9 -10.4986 2.00000
10 -9.8448 2.00000
11 -9.4337 2.00000
12 -9.3481 2.00000
13 -8.9415 2.00000
14 -8.5913 2.00000
15 -8.4986 2.00000
16 -8.1995 2.00000
17 -7.8391 2.00000
18 -7.5884 2.00000
19 -7.0989 2.00000
20 -6.8962 2.00000
21 -6.8083 2.00000
22 -6.4449 2.00001
23 -6.3108 2.00049
24 -6.1338 2.01951
25 -5.9011 1.96578
26 -0.0383 0.00000
27 0.1158 0.00000
28 0.5093 0.00000
29 0.6434 0.00000
30 0.9868 0.00000
31 1.0001 0.00000
32 1.1060 0.00000
33 1.5360 0.00000
34 1.6036 0.00000
35 1.6661 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2207 2.00000
2 -23.9969 2.00000
3 -23.6413 2.00000
4 -23.3168 2.00000
5 -14.0424 2.00000
6 -13.4145 2.00000
7 -12.5721 2.00000
8 -11.5388 2.00000
9 -10.5018 2.00000
10 -9.8460 2.00000
11 -9.4354 2.00000
12 -9.3431 2.00000
13 -8.9421 2.00000
14 -8.5913 2.00000
15 -8.4949 2.00000
16 -8.1983 2.00000
17 -7.8378 2.00000
18 -7.5900 2.00000
19 -7.1007 2.00000
20 -6.8952 2.00000
21 -6.8126 2.00000
22 -6.4406 2.00001
23 -6.3130 2.00046
24 -6.1342 2.01940
25 -5.9079 1.98376
26 0.0457 0.00000
27 0.1436 0.00000
28 0.5040 0.00000
29 0.6888 0.00000
30 0.7163 0.00000
31 1.0543 0.00000
32 1.2493 0.00000
33 1.4830 0.00000
34 1.6384 0.00000
35 1.6925 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2205 2.00000
2 -23.9970 2.00000
3 -23.6414 2.00000
4 -23.3168 2.00000
5 -14.0417 2.00000
6 -13.4144 2.00000
7 -12.5742 2.00000
8 -11.5387 2.00000
9 -10.4977 2.00000
10 -9.8447 2.00000
11 -9.4351 2.00000
12 -9.3486 2.00000
13 -8.9409 2.00000
14 -8.5912 2.00000
15 -8.4978 2.00000
16 -8.1991 2.00000
17 -7.8395 2.00000
18 -7.5880 2.00000
19 -7.1002 2.00000
20 -6.8971 2.00000
21 -6.8087 2.00000
22 -6.4455 2.00001
23 -6.3118 2.00048
24 -6.1280 2.02129
25 -5.9052 1.97682
26 -0.0010 0.00000
27 0.1819 0.00000
28 0.5772 0.00000
29 0.6710 0.00000
30 0.8342 0.00000
31 1.0746 0.00000
32 1.1860 0.00000
33 1.3287 0.00000
34 1.5184 0.00000
35 1.6238 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2205 2.00000
2 -23.9969 2.00000
3 -23.6413 2.00000
4 -23.3170 2.00000
5 -14.0418 2.00000
6 -13.4142 2.00000
7 -12.5743 2.00000
8 -11.5391 2.00000
9 -10.4981 2.00000
10 -9.8453 2.00000
11 -9.4347 2.00000
12 -9.3476 2.00000
13 -8.9410 2.00000
14 -8.5906 2.00000
15 -8.4986 2.00000
16 -8.1993 2.00000
17 -7.8395 2.00000
18 -7.5885 2.00000
19 -7.1003 2.00000
20 -6.8937 2.00000
21 -6.8084 2.00000
22 -6.4458 2.00001
23 -6.3113 2.00048
24 -6.1337 2.01955
25 -5.9013 1.96631
26 0.0241 0.00000
27 0.1654 0.00000
28 0.4884 0.00000
29 0.6939 0.00000
30 0.8302 0.00000
31 1.0357 0.00000
32 1.1912 0.00000
33 1.4227 0.00000
34 1.5273 0.00000
35 1.6859 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2206 2.00000
2 -23.9969 2.00000
3 -23.6412 2.00000
4 -23.3169 2.00000
5 -14.0424 2.00000
6 -13.4145 2.00000
7 -12.5723 2.00000
8 -11.5387 2.00000
9 -10.5009 2.00000
10 -9.8458 2.00000
11 -9.4366 2.00000
12 -9.3435 2.00000
13 -8.9415 2.00000
14 -8.5911 2.00000
15 -8.4940 2.00000
16 -8.1979 2.00000
17 -7.8383 2.00000
18 -7.5897 2.00000
19 -7.1025 2.00000
20 -6.8960 2.00000
21 -6.8128 2.00000
22 -6.4413 2.00001
23 -6.3139 2.00045
24 -6.1285 2.02115
25 -5.9116 1.99260
26 0.0627 0.00000
27 0.2271 0.00000
28 0.5894 0.00000
29 0.6515 0.00000
30 0.8357 0.00000
31 0.9712 0.00000
32 1.2287 0.00000
33 1.3383 0.00000
34 1.4806 0.00000
35 1.6693 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2203 2.00000
2 -23.9965 2.00000
3 -23.6408 2.00000
4 -23.3165 2.00000
5 -14.0416 2.00000
6 -13.4140 2.00000
7 -12.5740 2.00000
8 -11.5385 2.00000
9 -10.4970 2.00000
10 -9.8448 2.00000
11 -9.4356 2.00000
12 -9.3478 2.00000
13 -8.9401 2.00000
14 -8.5901 2.00000
15 -8.4973 2.00000
16 -8.1986 2.00000
17 -7.8397 2.00000
18 -7.5877 2.00000
19 -7.1015 2.00000
20 -6.8942 2.00000
21 -6.8078 2.00000
22 -6.4461 2.00001
23 -6.3116 2.00048
24 -6.1275 2.02147
25 -5.9048 1.97567
26 0.0488 0.00000
27 0.2234 0.00000
28 0.5749 0.00000
29 0.6163 0.00000
30 0.9345 0.00000
31 1.1267 0.00000
32 1.1837 0.00000
33 1.3317 0.00000
34 1.4970 0.00000
35 1.6317 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
13.670 -16.749 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.749 20.552 0.060 0.026 -0.008 -0.076 -0.032 0.010
-0.047 0.060 -10.242 0.013 -0.038 12.651 -0.018 0.050
-0.020 0.026 0.013 -10.243 0.062 -0.018 12.651 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.050 -0.083 12.769
0.059 -0.076 12.651 -0.018 0.050 -15.545 0.024 -0.067
0.025 -0.032 -0.018 12.651 -0.083 0.024 -15.545 0.111
-0.008 0.010 0.050 -0.083 12.769 -0.067 0.111 -15.703
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.165 0.069 -0.022 0.067 0.028 -0.009
0.571 0.140 0.153 0.065 -0.020 0.030 0.013 -0.004
0.165 0.153 2.275 -0.026 0.074 0.285 -0.018 0.052
0.069 0.065 -0.026 2.289 -0.122 -0.018 0.288 -0.085
-0.022 -0.020 0.074 -0.122 2.450 0.051 -0.085 0.406
0.067 0.030 0.285 -0.018 0.051 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ 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 -31.52990 1066.02534 -127.60556 -50.14498 -53.93045 -589.88864
Hartree 730.17745 1458.71787 688.63981 -58.46366 -35.73981 -434.66396
E(xc) -204.31130 -203.37465 -204.43998 0.11309 0.00947 -0.25836
Local -1284.05892 -3069.72487 -1156.74279 117.78151 90.23716 1016.24786
n-local 17.22995 16.70607 15.91341 0.44142 -0.57041 -0.28286
augment 7.52350 6.01553 8.22324 -0.68211 -0.00208 0.24225
Kinetic 754.40629 714.84558 765.92672 -9.18758 -0.40824 8.17200
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0298758 -3.2560733 -2.5520885 -0.1423091 -0.4043612 -0.4317145
in kB -4.8543983 -5.2168068 -4.0888983 -0.2280044 -0.6478584 -0.6916832
external PRESSURE = -4.7200345 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.189E+03 0.601E+02 0.405E+02 -.208E+03 -.684E+02 -.259E+01 0.193E+02 0.822E+01 -.321E-04 -.428E-04 0.382E-03
-.478E+02 -.423E+02 0.135E+03 0.387E+02 0.382E+02 -.147E+03 0.912E+01 0.414E+01 0.123E+02 0.519E-03 0.338E-03 0.331E-03
0.183E+02 0.538E+02 -.141E+03 -.526E+01 -.557E+02 0.151E+03 -.130E+02 0.189E+01 -.974E+01 -.485E-03 -.286E-03 -.693E-04
0.103E+03 -.143E+03 0.436E+02 -.125E+03 0.136E+03 -.725E+02 0.225E+02 0.728E+01 0.289E+02 -.383E-03 0.298E-03 0.119E-03
0.115E+03 0.135E+03 -.667E+01 -.117E+03 -.138E+03 0.630E+01 0.258E+01 0.222E+01 0.398E+00 -.562E-03 -.541E-03 0.112E-03
-.165E+03 0.618E+02 0.264E+02 0.168E+03 -.626E+02 -.260E+02 -.368E+01 0.745E+00 -.431E+00 0.777E-03 -.463E-03 0.216E-03
0.852E+02 -.371E+02 -.148E+03 -.868E+02 0.390E+02 0.151E+03 0.157E+01 -.204E+01 -.261E+01 -.321E-03 0.794E-03 -.575E-04
-.326E+02 -.144E+03 0.475E+02 0.321E+02 0.148E+03 -.477E+02 0.482E+00 -.362E+01 0.195E+00 -.373E-04 0.982E-03 0.885E-04
0.107E+02 0.424E+02 -.264E+02 -.108E+02 -.450E+02 0.282E+02 0.104E+00 0.259E+01 -.181E+01 -.566E-04 -.463E-04 -.477E-05
0.445E+02 0.142E+02 0.277E+02 -.470E+02 -.140E+02 -.296E+02 0.244E+01 -.123E+00 0.199E+01 -.174E-04 -.453E-04 0.761E-04
-.332E+02 0.257E+02 0.348E+02 0.348E+02 -.272E+02 -.371E+02 -.153E+01 0.154E+01 0.237E+01 0.570E-04 -.608E-04 0.104E-04
-.433E+02 0.169E+01 -.304E+02 0.452E+02 -.120E+01 0.329E+02 -.187E+01 -.455E+00 -.249E+01 0.569E-04 -.297E-04 0.144E-04
0.486E+02 0.963E+00 -.204E+02 -.517E+02 -.142E+01 0.209E+02 0.312E+01 0.432E+00 -.476E+00 -.245E-05 0.269E-04 0.113E-04
-.117E+02 -.159E+02 -.468E+02 0.133E+02 0.167E+02 0.495E+02 -.155E+01 -.869E+00 -.261E+01 -.318E-04 0.546E-04 0.200E-04
0.279E+02 -.261E+02 0.238E+02 -.309E+02 0.270E+02 -.243E+02 0.303E+01 -.857E+00 0.460E+00 0.616E-04 0.822E-04 0.405E-04
-.248E+02 -.250E+02 0.307E+02 0.267E+02 0.261E+02 -.329E+02 -.181E+01 -.120E+01 0.223E+01 -.286E-04 0.732E-04 0.277E-04
-.247E+02 -.286E+02 -.245E+02 0.256E+02 0.297E+02 0.271E+02 -.969E+00 -.102E+01 -.267E+01 -.427E-04 0.616E-04 -.404E-04
-.451E+02 -.859E+02 -.174E+02 0.497E+02 0.916E+02 0.184E+02 -.487E+01 -.625E+01 -.103E+01 -.247E-03 -.228E-03 -.387E-04
-----------------------------------------------------------------------------------------------
-.130E+02 -.237E+02 -.332E+02 0.711E-14 0.142E-13 0.142E-12 0.131E+02 0.237E+02 0.332E+02 -.776E-03 0.967E-03 0.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68009 2.37340 4.78000 0.005306 0.011480 -0.012614
5.40271 4.75602 3.74805 0.029054 0.023665 -0.041137
3.30799 3.74932 6.64512 -0.002784 -0.060926 -0.031271
2.79251 6.33487 5.99514 0.288809 0.625836 -0.056905
3.29537 2.43263 5.66119 -0.018882 0.037586 0.027225
5.94297 3.31953 4.31610 -0.005150 -0.019155 0.021040
2.65142 5.16970 7.14813 -0.045000 -0.162633 0.179482
5.31518 6.40016 3.78431 -0.017581 -0.010308 -0.016041
3.24552 1.20986 6.50977 0.005238 0.020737 -0.018593
2.13492 2.49391 4.72611 0.012453 0.011979 0.034141
6.64940 2.60784 3.22157 -0.012700 -0.017340 -0.014693
6.83147 3.54243 5.49065 0.027617 0.042519 0.014050
1.19778 4.95928 7.37281 -0.010405 -0.020943 0.027235
3.38228 5.58769 8.37563 -0.014706 -0.021952 0.046663
3.90740 6.81885 3.55497 0.019317 0.025533 -0.060723
6.18651 6.97005 2.71749 0.051034 -0.010036 0.000041
5.77620 6.91046 5.11636 -0.004966 0.010024 -0.024053
3.40115 7.08918 6.14717 -0.306654 -0.486064 -0.073847
-----------------------------------------------------------------------------------
total drift: 0.003264 -0.012713 -0.001607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3689956836 eV
energy without entropy= -90.3864344118 energy(sigma->0) = -90.37480859
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.232 2.980 0.005 4.216
3 1.234 2.977 0.005 4.216
4 1.244 2.946 0.010 4.200
5 0.671 0.955 0.306 1.932
6 0.671 0.959 0.309 1.939
7 0.674 0.966 0.305 1.944
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.325
User time (sec): 159.425
System time (sec): 0.900
Elapsed time (sec): 160.504
Maximum memory used (kb): 889768.
Average memory used (kb): N/A
Minor page faults: 162619
Major page faults: 0
Voluntary context switches: 2803