./iterations/neb0_image06_iter123_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 02:13:01
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 0.470 0.227 0.490- 5 1.64 6 1.64
2 0.558 0.473 0.417- 6 1.62 8 1.63
3 0.322 0.354 0.676- 7 1.64 5 1.65
4 0.352 0.577 0.527- 7 1.65 8 1.70
5 0.330 0.224 0.575- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.600 0.319 0.449- 11 1.48 12 1.49 2 1.62 1 1.64
7 0.293 0.515 0.669- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.495 0.620 0.446- 16 1.51 17 1.51 2 1.63 4 1.70
9 0.329 0.101 0.658- 5 1.49
10 0.214 0.226 0.480- 5 1.49
11 0.655 0.264 0.323- 6 1.48
12 0.698 0.322 0.560- 6 1.49
13 0.146 0.537 0.675- 7 1.49
14 0.361 0.578 0.785- 7 1.49
15 0.379 0.801 0.463-
16 0.488 0.680 0.307- 8 1.51
17 0.592 0.699 0.531- 8 1.51
18 0.329 0.754 0.500-
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)
0.470092290 0.227410270 0.489782490
0.557799360 0.472762330 0.417355750
0.322384420 0.354024060 0.675751950
0.351962250 0.576674510 0.527112090
0.329840600 0.224240090 0.574769570
0.599973620 0.319242870 0.448728210
0.292924380 0.515379040 0.668620330
0.494549320 0.619917010 0.445561250
0.328967960 0.101055370 0.657862360
0.214100030 0.226148980 0.480164670
0.654586610 0.263939390 0.323078480
0.698116790 0.322274240 0.560386440
0.145656850 0.537281210 0.674888120
0.361230620 0.577877670 0.785454060
0.379138490 0.801419990 0.462947470
0.488413590 0.680029680 0.307493540
0.591503050 0.698610030 0.530677170
0.328845850 0.754231200 0.500424040
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)
0.47009229 0.22741027 0.48978249
0.55779936 0.47276233 0.41735575
0.32238442 0.35402406 0.67575195
0.35196225 0.57667451 0.52711209
0.32984060 0.22424009 0.57476957
0.59997362 0.31924287 0.44872821
0.29292438 0.51537904 0.66862033
0.49454932 0.61991701 0.44556125
0.32896796 0.10105537 0.65786236
0.21410003 0.22614898 0.48016467
0.65458661 0.26393939 0.32307848
0.69811679 0.32227424 0.56038644
0.14565685 0.53728121 0.67488812
0.36123062 0.57787767 0.78545406
0.37913849 0.80141999 0.46294747
0.48841359 0.68002968 0.30749354
0.59150305 0.69861003 0.53067717
0.32884585 0.75423120 0.50042404
position of ions in cartesian coordinates (Angst):
4.70092290 2.27410270 4.89782490
5.57799360 4.72762330 4.17355750
3.22384420 3.54024060 6.75751950
3.51962250 5.76674510 5.27112090
3.29840600 2.24240090 5.74769570
5.99973620 3.19242870 4.48728210
2.92924380 5.15379040 6.68620330
4.94549320 6.19917010 4.45561250
3.28967960 1.01055370 6.57862360
2.14100030 2.26148980 4.80164670
6.54586610 2.63939390 3.23078480
6.98116790 3.22274240 5.60386440
1.45656850 5.37281210 6.74888120
3.61230620 5.77877670 7.85454060
3.79138490 8.01419990 4.62947470
4.88413590 6.80029680 3.07493540
5.91503050 6.98610030 5.30677170
3.28845850 7.54231200 5.00424040
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3757374E+03 (-0.1431093E+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 = 1156.31934995
-Hartree energ DENC = -2946.19289950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59989396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00015678
eigenvalues EBANDS = -267.71363881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.73736680 eV
energy without entropy = 375.73752358 energy(sigma->0) = 375.73741906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3720108E+03 (-0.3600739E+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 = 1156.31934995
-Hartree energ DENC = -2946.19289950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59989396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00719663
eigenvalues EBANDS = -639.73177496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72658407 eV
energy without entropy = 3.71938744 energy(sigma->0) = 3.72418519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9925496E+02 (-0.9893021E+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 = 1156.31934995
-Hartree energ DENC = -2946.19289950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59989396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01692551
eigenvalues EBANDS = -738.99646527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52837736 eV
energy without entropy = -95.54530287 energy(sigma->0) = -95.53401920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4772452E+01 (-0.4760567E+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 = 1156.31934995
-Hartree energ DENC = -2946.19289950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59989396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02304050
eigenvalues EBANDS = -743.77503193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30082904 eV
energy without entropy = -100.32386954 energy(sigma->0) = -100.30850920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9849666E-01 (-0.9844734E-01)
number of electron 50.0000038 magnetization
augmentation part 2.7015488 magnetization
Broyden mixing:
rms(total) = 0.22623E+01 rms(broyden)= 0.22614E+01
rms(prec ) = 0.27632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -2946.19289950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59989396
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02261068
eigenvalues EBANDS = -743.87309878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39932570 eV
energy without entropy = -100.42193638 energy(sigma->0) = -100.40686260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8590657E+01 (-0.3078371E+01)
number of electron 50.0000034 magnetization
augmentation part 2.1392316 magnetization
Broyden mixing:
rms(total) = 0.11790E+01 rms(broyden)= 0.11786E+01
rms(prec ) = 0.13093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
1.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3048.74374500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.30781486
PAW double counting = 3151.20346089 -3089.59185612
entropy T*S EENTRO = 0.03204221
eigenvalues EBANDS = -637.97088623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80866825 eV
energy without entropy = -91.84071046 energy(sigma->0) = -91.81934899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8141583E+00 (-0.1752260E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0466760 magnetization
Broyden mixing:
rms(total) = 0.47992E+00 rms(broyden)= 0.47985E+00
rms(prec ) = 0.58423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
1.1302 1.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3076.44206195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44665931
PAW double counting = 4861.58376212 -4800.10452277
entropy T*S EENTRO = 0.03095308
eigenvalues EBANDS = -611.46380091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99450998 eV
energy without entropy = -91.02546306 energy(sigma->0) = -91.00482767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3766877E+00 (-0.4936573E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0660734 magnetization
Broyden mixing:
rms(total) = 0.16899E+00 rms(broyden)= 0.16898E+00
rms(prec ) = 0.23045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.2011 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3092.05581463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66753306
PAW double counting = 5596.15848770 -5534.67983212
entropy T*S EENTRO = 0.02648418
eigenvalues EBANDS = -596.68918158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61782225 eV
energy without entropy = -90.64430644 energy(sigma->0) = -90.62665031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9240428E-01 (-0.1382477E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0692563 magnetization
Broyden mixing:
rms(total) = 0.41819E-01 rms(broyden)= 0.41797E-01
rms(prec ) = 0.86282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
2.3735 1.1034 1.1034 1.5687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3108.44528259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68144479
PAW double counting = 5910.07052454 -5848.64228579
entropy T*S EENTRO = 0.02399449
eigenvalues EBANDS = -581.16831455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52541797 eV
energy without entropy = -90.54941246 energy(sigma->0) = -90.53341614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8800915E-02 (-0.3765808E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0602001 magnetization
Broyden mixing:
rms(total) = 0.29475E-01 rms(broyden)= 0.29464E-01
rms(prec ) = 0.55118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6306
2.4170 2.4170 0.9654 1.1767 1.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3117.34188457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02690269
PAW double counting = 5920.30990571 -5858.89393294
entropy T*S EENTRO = 0.02448547
eigenvalues EBANDS = -572.59659457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51661706 eV
energy without entropy = -90.54110253 energy(sigma->0) = -90.52477888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4412732E-02 (-0.1456880E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0677203 magnetization
Broyden mixing:
rms(total) = 0.18084E-01 rms(broyden)= 0.18070E-01
rms(prec ) = 0.33470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.5525 2.2766 1.0373 1.0373 1.1360 1.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3119.87978187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99166863
PAW double counting = 5845.35488202 -5783.89359294
entropy T*S EENTRO = 0.02605840
eigenvalues EBANDS = -570.07476517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52102979 eV
energy without entropy = -90.54708819 energy(sigma->0) = -90.52971592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1004023E-02 (-0.2621370E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0650330 magnetization
Broyden mixing:
rms(total) = 0.12148E-01 rms(broyden)= 0.12146E-01
rms(prec ) = 0.24603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5995
2.7083 2.7083 0.9525 1.2176 1.2176 1.1960 1.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3121.89009569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07051279
PAW double counting = 5864.07134036 -5802.61638480
entropy T*S EENTRO = 0.02568280
eigenvalues EBANDS = -568.13759042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52203381 eV
energy without entropy = -90.54771661 energy(sigma->0) = -90.53059475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 678
total energy-change (2. order) :-0.4915887E-02 (-0.4801695E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0643648 magnetization
Broyden mixing:
rms(total) = 0.99201E-02 rms(broyden)= 0.99114E-02
rms(prec ) = 0.15813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5998
3.3070 2.5174 1.8225 0.9126 1.1093 1.1093 1.0103 1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3123.82317394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07966366
PAW double counting = 5852.33211903 -5790.86410295
entropy T*S EENTRO = 0.02476053
eigenvalues EBANDS = -566.23071718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52694970 eV
energy without entropy = -90.55171023 energy(sigma->0) = -90.53520321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1352300E-02 (-0.6428886E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0642680 magnetization
Broyden mixing:
rms(total) = 0.75899E-02 rms(broyden)= 0.75896E-02
rms(prec ) = 0.11794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
4.2029 2.6119 2.1404 1.1393 1.1393 0.9694 0.9694 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3124.64422897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10238569
PAW double counting = 5859.88372186 -5798.41647804
entropy T*S EENTRO = 0.02520009
eigenvalues EBANDS = -565.43340378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52830200 eV
energy without entropy = -90.55350209 energy(sigma->0) = -90.53670203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2474816E-02 (-0.1159470E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0635288 magnetization
Broyden mixing:
rms(total) = 0.27266E-02 rms(broyden)= 0.27177E-02
rms(prec ) = 0.54408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8131
5.4135 2.7244 2.1520 1.5064 1.1198 1.1198 0.9678 0.9678 1.0797 1.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3125.28812751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11142704
PAW double counting = 5861.58470000 -5800.12036313
entropy T*S EENTRO = 0.02590437
eigenvalues EBANDS = -564.79881873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53077681 eV
energy without entropy = -90.55668119 energy(sigma->0) = -90.53941161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2349835E-02 (-0.3318049E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0637272 magnetization
Broyden mixing:
rms(total) = 0.28809E-02 rms(broyden)= 0.28803E-02
rms(prec ) = 0.41329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
5.9794 2.7241 2.5137 1.7202 1.0444 1.0444 1.0818 1.0818 0.8990 1.0362
1.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3125.41276328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10540140
PAW double counting = 5860.00330558 -5798.53978934
entropy T*S EENTRO = 0.02601077
eigenvalues EBANDS = -564.66979294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53312665 eV
energy without entropy = -90.55913742 energy(sigma->0) = -90.54179691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.8647227E-03 (-0.5414585E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0636678 magnetization
Broyden mixing:
rms(total) = 0.20278E-02 rms(broyden)= 0.20278E-02
rms(prec ) = 0.28526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
6.7619 2.9929 2.2311 2.2311 1.0958 1.0958 1.2857 1.2857 1.1282 1.1282
0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3125.50429830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10688706
PAW double counting = 5861.22808520 -5799.76555661
entropy T*S EENTRO = 0.02594674
eigenvalues EBANDS = -564.57955661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53399137 eV
energy without entropy = -90.55993812 energy(sigma->0) = -90.54264029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.6590424E-03 (-0.1880212E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0640522 magnetization
Broyden mixing:
rms(total) = 0.14151E-02 rms(broyden)= 0.14130E-02
rms(prec ) = 0.18763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
7.2630 3.5759 2.6060 2.1435 1.1032 1.1032 1.3380 1.0984 1.0984 0.9798
0.9798 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3125.36980942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09868886
PAW double counting = 5859.39616655 -5797.93275104
entropy T*S EENTRO = 0.02572747
eigenvalues EBANDS = -564.70717398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53465041 eV
energy without entropy = -90.56037789 energy(sigma->0) = -90.54322624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1156497E-03 (-0.1868362E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0640028 magnetization
Broyden mixing:
rms(total) = 0.11314E-02 rms(broyden)= 0.11314E-02
rms(prec ) = 0.14159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9129
7.4595 3.7162 2.5994 2.2117 1.5066 1.1148 1.1148 1.1095 1.1095 0.9471
0.9471 0.9280 1.0086 1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3125.40317540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10025233
PAW double counting = 5860.04372528 -5798.58081942
entropy T*S EENTRO = 0.02582079
eigenvalues EBANDS = -564.67507078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53476606 eV
energy without entropy = -90.56058686 energy(sigma->0) = -90.54337300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7188555E-04 (-0.2300408E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0638715 magnetization
Broyden mixing:
rms(total) = 0.41068E-03 rms(broyden)= 0.40951E-03
rms(prec ) = 0.55052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9360
7.6019 4.1806 2.6412 2.3628 1.7875 1.1291 1.1291 1.1168 1.1168 1.0828
1.0828 0.9360 0.9360 0.9685 0.9685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3125.40517966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10031357
PAW double counting = 5860.04752272 -5798.58456480
entropy T*S EENTRO = 0.02588855
eigenvalues EBANDS = -564.67331948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53483795 eV
energy without entropy = -90.56072650 energy(sigma->0) = -90.54346747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.5974710E-04 (-0.5304085E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0638505 magnetization
Broyden mixing:
rms(total) = 0.22782E-03 rms(broyden)= 0.22777E-03
rms(prec ) = 0.31548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9653
7.8010 4.7079 2.6674 2.6674 1.9291 1.0952 1.0952 1.0072 1.0072 1.4204
1.1352 1.1352 1.0315 0.9376 0.9376 0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3125.39132106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10004907
PAW double counting = 5860.30927385 -5798.84616081
entropy T*S EENTRO = 0.02589020
eigenvalues EBANDS = -564.68713010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53489770 eV
energy without entropy = -90.56078790 energy(sigma->0) = -90.54352776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.2155042E-04 (-0.3664052E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0638396 magnetization
Broyden mixing:
rms(total) = 0.12988E-03 rms(broyden)= 0.12969E-03
rms(prec ) = 0.17042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
7.8518 4.8817 2.8276 2.6400 1.8228 1.5392 1.1016 1.1016 0.9991 0.9991
1.1650 1.1650 1.0988 1.0988 0.9441 0.9441 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3125.39026947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10007169
PAW double counting = 5860.24501622 -5798.78184635
entropy T*S EENTRO = 0.02590780
eigenvalues EBANDS = -564.68830028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53491925 eV
energy without entropy = -90.56082705 energy(sigma->0) = -90.54355518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.6608934E-05 (-0.1079619E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0638396 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.31934995
-Hartree energ DENC = -3125.38843127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09995205
PAW double counting = 5860.08131896 -5798.61810901
entropy T*S EENTRO = 0.02589886
eigenvalues EBANDS = -564.69005659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53492586 eV
energy without entropy = -90.56082471 energy(sigma->0) = -90.54355881
--------------------------------------------------------------------------------------------------------
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 -79.6797 2 -79.5737 3 -79.5871 4 -79.5661 5 -93.0861
6 -93.0418 7 -93.0692 8 -93.3645 9 -39.6417 10 -39.6227
11 -39.6578 12 -39.6958 13 -39.5837 14 -39.5828 15 -40.6141
16 -39.8029 17 -39.7348 18 -41.0337
E-fermi : -5.7397 XC(G=0): -2.5629 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2862 2.00000
2 -23.7548 2.00000
3 -23.6827 2.00000
4 -23.1146 2.00000
5 -14.2997 2.00000
6 -13.0869 2.00000
7 -12.9726 2.00000
8 -11.2624 2.00000
9 -10.7173 2.00000
10 -9.8538 2.00000
11 -9.5898 2.00000
12 -9.2362 2.00000
13 -9.1819 2.00000
14 -8.7523 2.00000
15 -8.5803 2.00000
16 -8.3771 2.00000
17 -8.1447 2.00000
18 -7.5108 2.00000
19 -7.4306 2.00000
20 -7.0544 2.00000
21 -6.9895 2.00000
22 -6.3312 2.00024
23 -6.2019 2.00517
24 -6.0282 2.06023
25 -5.8853 1.93852
26 0.0550 0.00000
27 0.2564 0.00000
28 0.4346 0.00000
29 0.6467 0.00000
30 0.8886 0.00000
31 1.3614 0.00000
32 1.4094 0.00000
33 1.4451 0.00000
34 1.5843 0.00000
35 1.6845 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2865 2.00000
2 -23.7554 2.00000
3 -23.6832 2.00000
4 -23.1151 2.00000
5 -14.2999 2.00000
6 -13.0872 2.00000
7 -12.9730 2.00000
8 -11.2629 2.00000
9 -10.7173 2.00000
10 -9.8528 2.00000
11 -9.5912 2.00000
12 -9.2374 2.00000
13 -9.1831 2.00000
14 -8.7515 2.00000
15 -8.5813 2.00000
16 -8.3771 2.00000
17 -8.1452 2.00000
18 -7.5116 2.00000
19 -7.4318 2.00000
20 -7.0552 2.00000
21 -6.9907 2.00000
22 -6.3322 2.00023
23 -6.2026 2.00509
24 -6.0262 2.06107
25 -5.8904 1.95426
26 0.2332 0.00000
27 0.2499 0.00000
28 0.4363 0.00000
29 0.6822 0.00000
30 0.8431 0.00000
31 1.0281 0.00000
32 1.3733 0.00000
33 1.4335 0.00000
34 1.5804 0.00000
35 1.7402 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2866 2.00000
2 -23.7553 2.00000
3 -23.6831 2.00000
4 -23.1151 2.00000
5 -14.2983 2.00000
6 -13.0919 2.00000
7 -12.9734 2.00000
8 -11.2522 2.00000
9 -10.7116 2.00000
10 -9.8768 2.00000
11 -9.5940 2.00000
12 -9.2463 2.00000
13 -9.1803 2.00000
14 -8.7533 2.00000
15 -8.5730 2.00000
16 -8.3468 2.00000
17 -8.1600 2.00000
18 -7.5060 2.00000
19 -7.4237 2.00000
20 -7.0541 2.00000
21 -6.9894 2.00000
22 -6.3305 2.00024
23 -6.2285 2.00296
24 -6.0361 2.05689
25 -5.8786 1.91594
26 0.1515 0.00000
27 0.3305 0.00000
28 0.4783 0.00000
29 0.6229 0.00000
30 0.9487 0.00000
31 1.2273 0.00000
32 1.2788 0.00000
33 1.4412 0.00000
34 1.6919 0.00000
35 1.7153 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2867 2.00000
2 -23.7553 2.00000
3 -23.6831 2.00000
4 -23.1151 2.00000
5 -14.2999 2.00000
6 -13.0871 2.00000
7 -12.9729 2.00000
8 -11.2629 2.00000
9 -10.7177 2.00000
10 -9.8541 2.00000
11 -9.5904 2.00000
12 -9.2366 2.00000
13 -9.1832 2.00000
14 -8.7525 2.00000
15 -8.5799 2.00000
16 -8.3776 2.00000
17 -8.1457 2.00000
18 -7.5114 2.00000
19 -7.4314 2.00000
20 -7.0557 2.00000
21 -6.9888 2.00000
22 -6.3321 2.00023
23 -6.2039 2.00496
24 -6.0286 2.06008
25 -5.8870 1.94391
26 0.1743 0.00000
27 0.2525 0.00000
28 0.5261 0.00000
29 0.6494 0.00000
30 0.8172 0.00000
31 0.8883 0.00000
32 1.3537 0.00000
33 1.4775 0.00000
34 1.7097 0.00000
35 1.8522 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2866 2.00000
2 -23.7554 2.00000
3 -23.6831 2.00000
4 -23.1149 2.00000
5 -14.2983 2.00000
6 -13.0919 2.00000
7 -12.9734 2.00000
8 -11.2521 2.00000
9 -10.7111 2.00000
10 -9.8754 2.00000
11 -9.5951 2.00000
12 -9.2470 2.00000
13 -9.1810 2.00000
14 -8.7519 2.00000
15 -8.5736 2.00000
16 -8.3462 2.00000
17 -8.1602 2.00000
18 -7.5058 2.00000
19 -7.4243 2.00000
20 -7.0540 2.00000
21 -6.9900 2.00000
22 -6.3302 2.00024
23 -6.2287 2.00295
24 -6.0334 2.05808
25 -5.8829 1.93077
26 0.2881 0.00000
27 0.3822 0.00000
28 0.5668 0.00000
29 0.6389 0.00000
30 0.8841 0.00000
31 0.9517 0.00000
32 1.3305 0.00000
33 1.4315 0.00000
34 1.5124 0.00000
35 1.6546 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2866 2.00000
2 -23.7553 2.00000
3 -23.6831 2.00000
4 -23.1150 2.00000
5 -14.2983 2.00000
6 -13.0919 2.00000
7 -12.9733 2.00000
8 -11.2520 2.00000
9 -10.7116 2.00000
10 -9.8768 2.00000
11 -9.5941 2.00000
12 -9.2462 2.00000
13 -9.1813 2.00000
14 -8.7529 2.00000
15 -8.5720 2.00000
16 -8.3468 2.00000
17 -8.1605 2.00000
18 -7.5059 2.00000
19 -7.4236 2.00000
20 -7.0542 2.00000
21 -6.9881 2.00000
22 -6.3304 2.00024
23 -6.2296 2.00289
24 -6.0355 2.05714
25 -5.8797 1.91994
26 0.2189 0.00000
27 0.4139 0.00000
28 0.4494 0.00000
29 0.6688 0.00000
30 0.9526 0.00000
31 1.0308 0.00000
32 1.2564 0.00000
33 1.4205 0.00000
34 1.5553 0.00000
35 1.6467 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2866 2.00000
2 -23.7553 2.00000
3 -23.6832 2.00000
4 -23.1150 2.00000
5 -14.2999 2.00000
6 -13.0872 2.00000
7 -12.9730 2.00000
8 -11.2629 2.00000
9 -10.7173 2.00000
10 -9.8528 2.00000
11 -9.5912 2.00000
12 -9.2373 2.00000
13 -9.1840 2.00000
14 -8.7512 2.00000
15 -8.5803 2.00000
16 -8.3770 2.00000
17 -8.1458 2.00000
18 -7.5116 2.00000
19 -7.4319 2.00000
20 -7.0553 2.00000
21 -6.9895 2.00000
22 -6.3319 2.00023
23 -6.2041 2.00494
24 -6.0255 2.06132
25 -5.8914 1.95734
26 0.2146 0.00000
27 0.2890 0.00000
28 0.5737 0.00000
29 0.7560 0.00000
30 0.8524 0.00000
31 0.9636 0.00000
32 1.2125 0.00000
33 1.3753 0.00000
34 1.5130 0.00000
35 1.6515 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2862 2.00000
2 -23.7550 2.00000
3 -23.6828 2.00000
4 -23.1146 2.00000
5 -14.2982 2.00000
6 -13.0916 2.00000
7 -12.9732 2.00000
8 -11.2516 2.00000
9 -10.7107 2.00000
10 -9.8751 2.00000
11 -9.5949 2.00000
12 -9.2465 2.00000
13 -9.1817 2.00000
14 -8.7513 2.00000
15 -8.5722 2.00000
16 -8.3457 2.00000
17 -8.1603 2.00000
18 -7.5054 2.00000
19 -7.4236 2.00000
20 -7.0536 2.00000
21 -6.9884 2.00000
22 -6.3296 2.00025
23 -6.2294 2.00290
24 -6.0323 2.05853
25 -5.8834 1.93222
26 0.2818 0.00000
27 0.4299 0.00000
28 0.5644 0.00000
29 0.6909 0.00000
30 0.9662 0.00000
31 1.0778 0.00000
32 1.2359 0.00000
33 1.3130 0.00000
34 1.5187 0.00000
35 1.6453 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
13.678 -16.759 -0.042 -0.021 0.005 0.052 0.027 -0.007
-16.759 20.564 0.053 0.027 -0.007 -0.067 -0.034 0.009
-0.042 0.053 -10.249 0.013 -0.042 12.660 -0.018 0.056
-0.021 0.027 0.013 -10.247 0.058 -0.018 12.658 -0.077
0.005 -0.007 -0.042 0.058 -10.344 0.056 -0.077 12.787
0.052 -0.067 12.660 -0.018 0.056 -15.557 0.024 -0.075
0.027 -0.034 -0.018 12.658 -0.077 0.024 -15.554 0.104
-0.007 0.009 0.056 -0.077 12.787 -0.075 0.104 -15.729
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.147 0.074 -0.019 0.059 0.030 -0.008
0.575 0.140 0.135 0.069 -0.017 0.027 0.014 -0.003
0.147 0.135 2.275 -0.028 0.083 0.284 -0.018 0.057
0.074 0.069 -0.028 2.283 -0.121 -0.018 0.283 -0.081
-0.019 -0.017 0.083 -0.121 2.463 0.057 -0.081 0.413
0.059 0.027 0.284 -0.018 0.057 0.040 -0.005 0.016
0.030 0.014 -0.018 0.283 -0.081 -0.005 0.041 -0.023
-0.008 -0.003 0.057 -0.081 0.413 0.016 -0.023 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 150.96935 1296.66966 -291.32171 -71.06961 -104.91626 -717.08622
Hartree 857.92736 1719.01907 548.45137 -58.25377 -70.39086 -473.73518
E(xc) -204.63231 -203.92978 -205.04995 -0.08010 -0.14150 -0.63626
Local -1586.76253 -3573.00920 -847.71886 130.11221 171.31048 1169.12442
n-local 13.65463 14.62801 15.37254 1.08145 0.23835 0.45076
augment 7.74243 6.93469 7.92679 -0.20803 0.09926 0.64822
Kinetic 749.62194 733.67762 760.56911 -4.51568 4.13098 21.85848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9460714 1.5231153 -4.2376642 -2.9335361 0.3304584 0.6242210
in kB -6.3223062 2.4403009 -6.7894895 -4.7000451 0.5294530 1.0001127
external PRESSURE = -3.5571649 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
-----------------------------------------------------------------------------------------------
-.423E+02 0.196E+03 0.681E+02 0.446E+02 -.213E+03 -.768E+02 -.217E+01 0.170E+02 0.867E+01 0.325E-03 -.465E-03 -.158E-03
-.144E+03 -.446E+02 0.140E+03 0.148E+03 0.461E+02 -.152E+03 -.345E+01 -.174E+01 0.123E+02 0.464E-03 0.527E-04 -.449E-03
0.733E+02 0.687E+02 -.203E+03 -.687E+02 -.750E+02 0.224E+03 -.459E+01 0.612E+01 -.208E+02 0.178E-04 -.178E-03 0.252E-03
0.122E+03 -.121E+03 0.396E+02 -.136E+03 0.123E+03 -.521E+02 0.134E+02 -.268E+01 0.125E+02 0.264E-03 0.121E-03 0.110E-03
0.117E+03 0.147E+03 -.909E+01 -.120E+03 -.150E+03 0.911E+01 0.222E+01 0.203E+01 0.876E-01 -.356E-03 -.109E-03 0.324E-03
-.173E+03 0.801E+02 0.393E+02 0.176E+03 -.802E+02 -.399E+02 -.307E+01 0.235E-01 0.539E+00 0.455E-03 0.309E-03 -.294E-03
0.105E+03 -.918E+02 -.139E+03 -.106E+03 0.930E+02 0.142E+03 0.141E+01 -.113E+01 -.276E+01 -.226E-04 -.215E-03 0.188E-03
-.642E+02 -.168E+03 0.632E+02 0.695E+02 0.168E+03 -.648E+02 -.563E+01 -.162E+00 0.202E+01 0.379E-03 0.198E-04 -.219E-03
0.103E+02 0.426E+02 -.276E+02 -.103E+02 -.453E+02 0.294E+02 0.145E-01 0.265E+01 -.179E+01 -.277E-04 -.986E-04 0.396E-04
0.453E+02 0.164E+02 0.277E+02 -.476E+02 -.164E+02 -.296E+02 0.242E+01 -.282E-01 0.197E+01 -.922E-04 -.460E-04 -.278E-04
-.305E+02 0.229E+02 0.419E+02 0.318E+02 -.243E+02 -.448E+02 -.117E+01 0.118E+01 0.278E+01 0.831E-04 -.449E-04 -.945E-04
-.460E+02 0.820E+01 -.290E+02 0.482E+02 -.825E+01 0.314E+02 -.209E+01 -.991E-01 -.237E+01 0.966E-04 -.672E-05 0.301E-04
0.509E+02 -.144E+02 -.148E+02 -.539E+02 0.149E+02 0.148E+02 0.314E+01 -.440E+00 -.167E+00 -.769E-04 -.200E-04 0.463E-04
-.914E+01 -.254E+02 -.484E+02 0.106E+02 0.268E+02 0.509E+02 -.144E+01 -.131E+01 -.249E+01 0.294E-04 0.428E-04 0.610E-04
-.274E+01 -.412E+02 0.163E+02 0.482E+01 0.447E+02 -.182E+02 -.273E+01 -.297E+01 0.216E+01 0.511E-04 0.106E-03 -.175E-05
-.413E+01 -.284E+02 0.466E+02 0.369E+01 0.296E+02 -.491E+02 0.925E-02 -.119E+01 0.286E+01 0.616E-04 0.553E-04 -.439E-04
-.372E+02 -.344E+02 -.188E+02 0.388E+02 0.359E+02 0.204E+02 -.201E+01 -.157E+01 -.168E+01 0.253E-04 0.596E-04 -.190E-04
0.311E+02 -.315E+02 -.392E+01 -.338E+02 0.299E+02 0.566E+01 0.319E+01 0.274E+01 -.228E+01 0.369E-04 0.137E-03 0.452E-05
-----------------------------------------------------------------------------------------------
0.260E+01 -.184E+02 -.115E+02 0.426E-13 0.711E-14 -.109E-12 -.259E+01 0.184E+02 0.116E+02 0.171E-02 -.281E-03 -.251E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70092 2.27410 4.89782 0.075423 -0.058405 -0.049524
5.57799 4.72762 4.17356 0.521214 -0.230838 -0.276195
3.22384 3.54024 6.75752 -0.017511 -0.225794 0.038216
3.51962 5.76675 5.27112 0.326958 -0.223811 -0.044829
3.29841 2.24240 5.74770 -0.083001 -0.018040 0.107599
5.99974 3.19243 4.48728 -0.045437 -0.071063 -0.062842
2.92924 5.15379 6.68620 0.067345 0.039044 -0.033218
4.94549 6.19917 4.45561 -0.265160 -0.394995 0.404705
3.28968 1.01055 6.57862 0.000988 0.009823 0.009151
2.14100 2.26149 4.80165 0.095852 0.014311 0.005176
6.54587 2.63939 3.23078 0.133117 -0.162667 -0.049473
6.98117 3.22274 5.60386 0.066220 -0.145170 0.060340
1.45657 5.37281 6.74888 0.076087 0.072905 -0.135863
3.61231 5.77878 7.85454 0.012056 0.013371 -0.073652
3.79138 8.01420 4.62947 -0.652863 0.446877 0.272150
4.88414 6.80030 3.07494 -0.428297 -0.060042 0.440209
5.91503 6.98610 5.30677 -0.421914 -0.133476 -0.071258
3.28846 7.54231 5.00424 0.538923 1.127968 -0.540694
-----------------------------------------------------------------------------------
total drift: 0.003580 -0.013399 0.016496
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5349258564 eV
energy without entropy= -90.5608247132 energy(sigma->0) = -90.54355881
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.233 2.999 0.005 4.236
3 1.238 2.971 0.005 4.215
4 1.237 2.962 0.005 4.204
5 0.672 0.958 0.306 1.936
6 0.673 0.967 0.318 1.957
7 0.672 0.956 0.304 1.932
8 0.668 0.923 0.292 1.883
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.149 0.001 0.000 0.149
17 0.149 0.001 0.000 0.149
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.72 1.24 26.10
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.709
User time (sec): 158.917
System time (sec): 0.792
Elapsed time (sec): 159.832
Maximum memory used (kb): 880292.
Average memory used (kb): N/A
Minor page faults: 144529
Major page faults: 0
Voluntary context switches: 2495