./iterations/neb0_image06_iter16_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:12:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.227 0.483- 6 1.63 5 1.66
2 0.556 0.465 0.386- 8 1.66 6 1.69
3 0.332 0.361 0.669- 5 1.61 7 1.69
4 0.342 0.621 0.563- 7 1.72 8 2.12
5 0.331 0.231 0.575- 9 1.49 10 1.50 3 1.61 1 1.66
6 0.603 0.311 0.440- 11 1.49 12 1.50 1 1.63 2 1.69
7 0.284 0.522 0.691- 14 1.54 13 1.55 3 1.69 4 1.72
8 0.505 0.617 0.428- 17 1.49 16 1.58 2 1.66 4 2.12
9 0.331 0.112 0.664- 5 1.49
10 0.215 0.232 0.479- 5 1.50
11 0.667 0.237 0.327- 6 1.49
12 0.696 0.327 0.556- 6 1.50
13 0.130 0.513 0.704- 7 1.55
14 0.343 0.554 0.829- 7 1.54
15 0.345 0.797 0.417-
16 0.539 0.689 0.291- 8 1.58
17 0.591 0.679 0.531- 8 1.49
18 0.330 0.778 0.498-
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)
0.469705690 0.226805610 0.483172390
0.555845880 0.464606550 0.386107880
0.332102490 0.361193760 0.669390340
0.341864250 0.621137080 0.563162470
0.331381110 0.231271840 0.574567090
0.602765600 0.310812180 0.439580220
0.283975650 0.522058680 0.690620360
0.505074980 0.617052280 0.427556880
0.331303700 0.111779290 0.664036750
0.214942110 0.232329150 0.479443060
0.666798700 0.236980540 0.326653110
0.695921720 0.326901950 0.555502790
0.129750780 0.512848680 0.704446010
0.342776020 0.554175840 0.829164430
0.345094690 0.796813650 0.417470520
0.539407540 0.688800620 0.291216140
0.591339870 0.679183670 0.531272590
0.330035360 0.777766580 0.497695000
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)
0.46970569 0.22680561 0.48317239
0.55584588 0.46460655 0.38610788
0.33210249 0.36119376 0.66939034
0.34186425 0.62113708 0.56316247
0.33138111 0.23127184 0.57456709
0.60276560 0.31081218 0.43958022
0.28397565 0.52205868 0.69062036
0.50507498 0.61705228 0.42755688
0.33130370 0.11177929 0.66403675
0.21494211 0.23232915 0.47944306
0.66679870 0.23698054 0.32665311
0.69592172 0.32690195 0.55550279
0.12975078 0.51284868 0.70444601
0.34277602 0.55417584 0.82916443
0.34509469 0.79681365 0.41747052
0.53940754 0.68880062 0.29121614
0.59133987 0.67918367 0.53127259
0.33003536 0.77776658 0.49769500
position of ions in cartesian coordinates (Angst):
4.69705690 2.26805610 4.83172390
5.55845880 4.64606550 3.86107880
3.32102490 3.61193760 6.69390340
3.41864250 6.21137080 5.63162470
3.31381110 2.31271840 5.74567090
6.02765600 3.10812180 4.39580220
2.83975650 5.22058680 6.90620360
5.05074980 6.17052280 4.27556880
3.31303700 1.11779290 6.64036750
2.14942110 2.32329150 4.79443060
6.66798700 2.36980540 3.26653110
6.95921720 3.26901950 5.55502790
1.29750780 5.12848680 7.04446010
3.42776020 5.54175840 8.29164430
3.45094690 7.96813650 4.17470520
5.39407540 6.88800620 2.91216140
5.91339870 6.79183670 5.31272590
3.30035360 7.77766580 4.97695000
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4064 (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) : 0.3593407E+03 (-0.1421730E+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 = 952.46044322
-Hartree energ DENC = -2764.53044733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.18588254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00664430
eigenvalues EBANDS = -260.49335696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.34069516 eV
energy without entropy = 359.34733946 energy(sigma->0) = 359.34290993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3561646E+03 (-0.3435362E+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 = 952.46044322
-Hartree energ DENC = -2764.53044733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.18588254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00662943
eigenvalues EBANDS = -616.67121622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.17610963 eV
energy without entropy = 3.16948020 energy(sigma->0) = 3.17389982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9674432E+02 (-0.9623564E+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 = 952.46044322
-Hartree energ DENC = -2764.53044733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.18588254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01266447
eigenvalues EBANDS = -713.42157097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.56821009 eV
energy without entropy = -93.58087455 energy(sigma->0) = -93.57243158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4565742E+01 (-0.4548782E+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 = 952.46044322
-Hartree energ DENC = -2764.53044733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.18588254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01418128
eigenvalues EBANDS = -717.98883020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.13395250 eV
energy without entropy = -98.14813378 energy(sigma->0) = -98.13867959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9777553E-01 (-0.9773195E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6583421 magnetization
Broyden mixing:
rms(total) = 0.21464E+01 rms(broyden)= 0.21455E+01
rms(prec ) = 0.26770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2764.53044733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.18588254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01406702
eigenvalues EBANDS = -718.08649146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.23172803 eV
energy without entropy = -98.24579505 energy(sigma->0) = -98.23641704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8522426E+01 (-0.3208755E+01)
number of electron 50.0000027 magnetization
augmentation part 2.0324469 magnetization
Broyden mixing:
rms(total) = 0.11157E+01 rms(broyden)= 0.11152E+01
rms(prec ) = 0.12474E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0904
1.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2865.11025778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.79687823
PAW double counting = 2950.75878907 -2888.99338363
entropy T*S EENTRO = 0.01574711
eigenvalues EBANDS = -614.27266959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70930216 eV
energy without entropy = -89.72504928 energy(sigma->0) = -89.71455120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7466776E+00 (-0.1699558E+00)
number of electron 50.0000027 magnetization
augmentation part 1.9714203 magnetization
Broyden mixing:
rms(total) = 0.48482E+00 rms(broyden)= 0.48476E+00
rms(prec ) = 0.59370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
1.0753 1.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2883.44307122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.36729214
PAW double counting = 4248.36459222 -4186.57015038
entropy T*S EENTRO = 0.01710753
eigenvalues EBANDS = -596.79398929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96262457 eV
energy without entropy = -88.97973210 energy(sigma->0) = -88.96832708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3793365E+00 (-0.6856432E-01)
number of electron 50.0000027 magnetization
augmentation part 1.9933595 magnetization
Broyden mixing:
rms(total) = 0.17159E+00 rms(broyden)= 0.17156E+00
rms(prec ) = 0.23459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
2.1179 1.0818 1.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2898.96269720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61565363
PAW double counting = 4904.21281767 -4842.38486289
entropy T*S EENTRO = 0.01479313
eigenvalues EBANDS = -582.17458687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58328812 eV
energy without entropy = -88.59808125 energy(sigma->0) = -88.58821916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8832189E-01 (-0.1573256E-01)
number of electron 50.0000027 magnetization
augmentation part 1.9840336 magnetization
Broyden mixing:
rms(total) = 0.54848E-01 rms(broyden)= 0.54819E-01
rms(prec ) = 0.95608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
2.2661 0.9914 0.9914 1.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2915.00449207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.59018861
PAW double counting = 5126.47777546 -5064.70278375
entropy T*S EENTRO = 0.01467847
eigenvalues EBANDS = -566.96592735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49496622 eV
energy without entropy = -88.50964469 energy(sigma->0) = -88.49985905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1035501E-01 (-0.1992775E-02)
number of electron 50.0000027 magnetization
augmentation part 1.9831142 magnetization
Broyden mixing:
rms(total) = 0.29320E-01 rms(broyden)= 0.29313E-01
rms(prec ) = 0.62706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4373
2.2773 1.9048 1.0380 1.0380 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2920.14047374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80005003
PAW double counting = 5135.96792510 -5074.19221626
entropy T*S EENTRO = 0.01503506
eigenvalues EBANDS = -562.03052583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.48461122 eV
energy without entropy = -88.49964628 energy(sigma->0) = -88.48962290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3722745E-03 (-0.1323936E-02)
number of electron 50.0000027 magnetization
augmentation part 1.9845901 magnetization
Broyden mixing:
rms(total) = 0.17551E-01 rms(broyden)= 0.17543E-01
rms(prec ) = 0.41138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
2.3895 2.1485 0.9988 0.9988 1.0042 1.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2924.13582326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90424181
PAW double counting = 5110.51927877 -5048.73055280
entropy T*S EENTRO = 0.01545105
eigenvalues EBANDS = -558.15242894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.48423894 eV
energy without entropy = -88.49969000 energy(sigma->0) = -88.48938929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2470281E-02 (-0.3546295E-03)
number of electron 50.0000027 magnetization
augmentation part 1.9829066 magnetization
Broyden mixing:
rms(total) = 0.10572E-01 rms(broyden)= 0.10569E-01
rms(prec ) = 0.27299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
2.5749 2.5749 0.9630 1.1397 1.1397 1.0132 1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2926.63663841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96199648
PAW double counting = 5097.88935797 -5036.09101712
entropy T*S EENTRO = 0.01547381
eigenvalues EBANDS = -555.72147636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.48670922 eV
energy without entropy = -88.50218303 energy(sigma->0) = -88.49186716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.4064652E-02 (-0.2481266E-03)
number of electron 50.0000027 magnetization
augmentation part 1.9856196 magnetization
Broyden mixing:
rms(total) = 0.96320E-02 rms(broyden)= 0.96289E-02
rms(prec ) = 0.17594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6111
3.3086 2.6760 1.9386 0.9177 1.0522 1.0522 0.9717 0.9717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2928.65312241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97917416
PAW double counting = 5080.27275510 -5018.45870797
entropy T*S EENTRO = 0.01560977
eigenvalues EBANDS = -553.74207693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49077387 eV
energy without entropy = -88.50638364 energy(sigma->0) = -88.49597713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3325260E-02 (-0.1104743E-03)
number of electron 50.0000027 magnetization
augmentation part 1.9836166 magnetization
Broyden mixing:
rms(total) = 0.45801E-02 rms(broyden)= 0.45778E-02
rms(prec ) = 0.88864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
4.5213 2.5556 2.0712 1.2464 0.9230 1.0380 1.0380 1.0351 1.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2930.30848845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01431380
PAW double counting = 5086.80008197 -5024.98657047
entropy T*S EENTRO = 0.01585309
eigenvalues EBANDS = -552.12488348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49409914 eV
energy without entropy = -88.50995223 energy(sigma->0) = -88.49938350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2832394E-02 (-0.9035993E-04)
number of electron 50.0000027 magnetization
augmentation part 1.9829325 magnetization
Broyden mixing:
rms(total) = 0.45929E-02 rms(broyden)= 0.45895E-02
rms(prec ) = 0.68220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7305
5.1122 2.6516 2.2278 1.3505 1.0219 0.9515 1.0174 1.0174 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2930.81622532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01591917
PAW double counting = 5087.90621118 -5026.09460240
entropy T*S EENTRO = 0.01602726
eigenvalues EBANDS = -551.61985583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49693153 eV
energy without entropy = -88.51295879 energy(sigma->0) = -88.50227395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1213903E-02 (-0.2822169E-04)
number of electron 50.0000027 magnetization
augmentation part 1.9837330 magnetization
Broyden mixing:
rms(total) = 0.36013E-02 rms(broyden)= 0.35999E-02
rms(prec ) = 0.50884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
5.5153 2.5000 2.5000 1.0998 1.0998 1.3402 0.9573 0.9573 1.0785 1.0785
0.7845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2930.86483438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01086007
PAW double counting = 5087.55506650 -5025.74258335
entropy T*S EENTRO = 0.01603036
eigenvalues EBANDS = -551.56827905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49814543 eV
energy without entropy = -88.51417579 energy(sigma->0) = -88.50348889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.8267089E-03 (-0.3491562E-04)
number of electron 50.0000027 magnetization
augmentation part 1.9838429 magnetization
Broyden mixing:
rms(total) = 0.25283E-02 rms(broyden)= 0.25255E-02
rms(prec ) = 0.35941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8334
6.5573 2.9375 2.3418 2.0581 1.2186 0.9339 1.0760 1.0760 0.9506 0.9506
0.9504 0.9504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2930.89807835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01030874
PAW double counting = 5088.47212385 -5026.65965185
entropy T*S EENTRO = 0.01597720
eigenvalues EBANDS = -551.53524614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49897214 eV
energy without entropy = -88.51494934 energy(sigma->0) = -88.50429787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.5654487E-03 (-0.1138589E-04)
number of electron 50.0000027 magnetization
augmentation part 1.9840729 magnetization
Broyden mixing:
rms(total) = 0.15776E-02 rms(broyden)= 0.15766E-02
rms(prec ) = 0.21626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8576
7.0019 3.2963 2.5816 2.0786 1.4856 0.9129 0.9129 1.0334 1.0334 0.9672
0.9672 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2930.79327362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00224460
PAW double counting = 5086.60015727 -5024.78701947
entropy T*S EENTRO = 0.01597763
eigenvalues EBANDS = -551.63321841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49953759 eV
energy without entropy = -88.51551522 energy(sigma->0) = -88.50486347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2440904E-03 (-0.4128802E-05)
number of electron 50.0000027 magnetization
augmentation part 1.9839349 magnetization
Broyden mixing:
rms(total) = 0.72436E-03 rms(broyden)= 0.72367E-03
rms(prec ) = 0.98515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8421
7.1292 3.4776 2.3894 2.3894 1.5666 0.9389 0.9389 1.0292 0.9741 0.8720
1.0449 1.0449 0.9973 0.9973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2930.83303069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00406802
PAW double counting = 5087.70307634 -5025.89027111
entropy T*S EENTRO = 0.01600398
eigenvalues EBANDS = -551.59522264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49978168 eV
energy without entropy = -88.51578566 energy(sigma->0) = -88.50511634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1179807E-03 (-0.2135492E-05)
number of electron 50.0000027 magnetization
augmentation part 1.9837892 magnetization
Broyden mixing:
rms(total) = 0.44694E-03 rms(broyden)= 0.44639E-03
rms(prec ) = 0.61371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
7.5885 4.3290 2.6996 2.4391 1.9155 1.5036 0.9481 0.9481 0.9956 0.9956
1.0354 1.0354 0.9057 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2930.83988678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00451374
PAW double counting = 5088.05835025 -5026.24588637
entropy T*S EENTRO = 0.01602579
eigenvalues EBANDS = -551.58861070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49989966 eV
energy without entropy = -88.51592545 energy(sigma->0) = -88.50524159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5737627E-04 (-0.6966523E-06)
number of electron 50.0000027 magnetization
augmentation part 1.9837463 magnetization
Broyden mixing:
rms(total) = 0.35002E-03 rms(broyden)= 0.34995E-03
rms(prec ) = 0.44792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9542
7.7811 4.6569 2.5562 2.5562 2.1605 1.6309 0.9551 0.9551 1.0776 1.0776
0.9909 0.9909 1.0481 1.0481 0.9202 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2930.83697059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00462568
PAW double counting = 5088.14242234 -5026.32999630
entropy T*S EENTRO = 0.01602468
eigenvalues EBANDS = -551.59165726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49995704 eV
energy without entropy = -88.51598171 energy(sigma->0) = -88.50529860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1449932E-04 (-0.4132303E-06)
number of electron 50.0000027 magnetization
augmentation part 1.9837766 magnetization
Broyden mixing:
rms(total) = 0.10257E-03 rms(broyden)= 0.10228E-03
rms(prec ) = 0.13618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
7.8380 4.7582 2.7126 2.7126 2.0571 1.7430 0.9558 0.9558 1.2086 1.2086
0.9917 0.9917 1.0897 1.0897 0.9316 0.8635 0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2930.82683571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00417100
PAW double counting = 5087.79845173 -5025.98589460
entropy T*S EENTRO = 0.01601713
eigenvalues EBANDS = -551.60147548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49997154 eV
energy without entropy = -88.51598866 energy(sigma->0) = -88.50531058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.5852650E-05 (-0.1535790E-06)
number of electron 50.0000027 magnetization
augmentation part 1.9837766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 952.46044322
-Hartree energ DENC = -2930.82529877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00412318
PAW double counting = 5087.56599168 -5025.75338012
entropy T*S EENTRO = 0.01601737
eigenvalues EBANDS = -551.60302514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49997739 eV
energy without entropy = -88.51599475 energy(sigma->0) = -88.50531651
--------------------------------------------------------------------------------------------------------
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 -79.6228 2 -80.0510 3 -79.4391 4 -78.8575 5 -92.9388
6 -93.3706 7 -93.1107 8 -94.2722 9 -39.4424 10 -39.4753
11 -39.8799 12 -39.8172 13 -39.4404 14 -39.3569 15 -39.6333
16 -40.2761 17 -40.0245 18 -40.1713
E-fermi : -5.3718 XC(G=0): -2.6428 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1378 2.00000
2 -23.7136 2.00000
3 -23.2870 2.00000
4 -21.9823 2.00000
5 -14.0658 2.00000
6 -13.0701 2.00000
7 -12.4486 2.00000
8 -10.7699 2.00000
9 -10.3230 2.00000
10 -9.6473 2.00000
11 -9.2681 2.00000
12 -9.1254 2.00000
13 -9.0284 2.00000
14 -8.6773 2.00000
15 -8.3806 2.00000
16 -7.9964 2.00000
17 -7.8845 2.00000
18 -7.3957 2.00000
19 -7.3249 2.00000
20 -6.8606 2.00000
21 -6.8013 2.00000
22 -6.2699 2.00000
23 -6.0341 2.00003
24 -5.7631 2.01834
25 -5.5295 1.97414
26 -1.8295 -0.00000
27 -0.0514 -0.00000
28 0.3960 0.00000
29 0.5825 0.00000
30 0.6022 0.00000
31 0.9577 0.00000
32 1.2846 0.00000
33 1.3763 0.00000
34 1.5065 0.00000
35 1.6269 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1382 2.00000
2 -23.7142 2.00000
3 -23.2875 2.00000
4 -21.9828 2.00000
5 -14.0660 2.00000
6 -13.0703 2.00000
7 -12.4491 2.00000
8 -10.7703 2.00000
9 -10.3211 2.00000
10 -9.6494 2.00000
11 -9.2704 2.00000
12 -9.1253 2.00000
13 -9.0282 2.00000
14 -8.6772 2.00000
15 -8.3812 2.00000
16 -7.9974 2.00000
17 -7.8851 2.00000
18 -7.3966 2.00000
19 -7.3254 2.00000
20 -6.8618 2.00000
21 -6.8039 2.00000
22 -6.2656 2.00000
23 -6.0374 2.00003
24 -5.7642 2.01805
25 -5.5331 1.98334
26 -1.8265 -0.00000
27 0.0257 0.00000
28 0.4636 0.00000
29 0.5806 0.00000
30 0.6663 0.00000
31 0.9000 0.00000
32 0.9970 0.00000
33 1.3506 0.00000
34 1.4764 0.00000
35 1.6776 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1382 2.00000
2 -23.7141 2.00000
3 -23.2875 2.00000
4 -21.9828 2.00000
5 -14.0651 2.00000
6 -13.0705 2.00000
7 -12.4520 2.00000
8 -10.7639 2.00000
9 -10.3274 2.00000
10 -9.6339 2.00000
11 -9.2671 2.00000
12 -9.1446 2.00000
13 -9.0220 2.00000
14 -8.6974 2.00000
15 -8.3837 2.00000
16 -8.0022 2.00000
17 -7.8707 2.00000
18 -7.3896 2.00000
19 -7.3084 2.00000
20 -6.8592 2.00000
21 -6.8069 2.00000
22 -6.2731 2.00000
23 -6.0232 2.00004
24 -5.7874 2.01232
25 -5.5329 1.98294
26 -1.8155 -0.00000
27 -0.0292 0.00000
28 0.4407 0.00000
29 0.4721 0.00000
30 0.9372 0.00000
31 0.9533 0.00000
32 1.0667 0.00000
33 1.2405 0.00000
34 1.4372 0.00000
35 1.5938 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1383 2.00000
2 -23.7142 2.00000
3 -23.2874 2.00000
4 -21.9828 2.00000
5 -14.0660 2.00000
6 -13.0703 2.00000
7 -12.4489 2.00000
8 -10.7702 2.00000
9 -10.3230 2.00000
10 -9.6474 2.00000
11 -9.2686 2.00000
12 -9.1262 2.00000
13 -9.0292 2.00000
14 -8.6784 2.00000
15 -8.3795 2.00000
16 -7.9985 2.00000
17 -7.8855 2.00000
18 -7.3971 2.00000
19 -7.3256 2.00000
20 -6.8593 2.00000
21 -6.8022 2.00000
22 -6.2701 2.00000
23 -6.0350 2.00003
24 -5.7643 2.01799
25 -5.5319 1.98041
26 -1.8288 -0.00000
27 0.0232 0.00000
28 0.4501 0.00000
29 0.6248 0.00000
30 0.6576 0.00000
31 0.7946 0.00000
32 1.0731 0.00000
33 1.3179 0.00000
34 1.4710 0.00000
35 1.6317 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1381 2.00000
2 -23.7142 2.00000
3 -23.2874 2.00000
4 -21.9828 2.00000
5 -14.0651 2.00000
6 -13.0705 2.00000
7 -12.4521 2.00000
8 -10.7639 2.00000
9 -10.3252 2.00000
10 -9.6354 2.00000
11 -9.2689 2.00000
12 -9.1438 2.00000
13 -9.0212 2.00000
14 -8.6969 2.00000
15 -8.3837 2.00000
16 -8.0025 2.00000
17 -7.8708 2.00000
18 -7.3896 2.00000
19 -7.3081 2.00000
20 -6.8596 2.00000
21 -6.8086 2.00000
22 -6.2681 2.00000
23 -6.0260 2.00004
24 -5.7874 2.01232
25 -5.5357 1.98972
26 -1.8126 -0.00000
27 0.0534 0.00000
28 0.4654 0.00000
29 0.6275 0.00000
30 0.8565 0.00000
31 0.8678 0.00000
32 1.0343 0.00000
33 1.1734 0.00000
34 1.3620 0.00000
35 1.5338 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1381 2.00000
2 -23.7141 2.00000
3 -23.2876 2.00000
4 -21.9828 2.00000
5 -14.0651 2.00000
6 -13.0704 2.00000
7 -12.4521 2.00000
8 -10.7639 2.00000
9 -10.3271 2.00000
10 -9.6335 2.00000
11 -9.2672 2.00000
12 -9.1446 2.00000
13 -9.0224 2.00000
14 -8.6980 2.00000
15 -8.3820 2.00000
16 -8.0039 2.00000
17 -7.8710 2.00000
18 -7.3903 2.00000
19 -7.3082 2.00000
20 -6.8570 2.00000
21 -6.8068 2.00000
22 -6.2727 2.00000
23 -6.0232 2.00004
24 -5.7873 2.01234
25 -5.5345 1.98694
26 -1.8155 -0.00000
27 0.0297 0.00000
28 0.4527 0.00000
29 0.6021 0.00000
30 0.8789 0.00000
31 0.9427 0.00000
32 1.0174 0.00000
33 1.2813 0.00000
34 1.3332 0.00000
35 1.3466 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1382 2.00000
2 -23.7141 2.00000
3 -23.2876 2.00000
4 -21.9828 2.00000
5 -14.0660 2.00000
6 -13.0703 2.00000
7 -12.4492 2.00000
8 -10.7701 2.00000
9 -10.3208 2.00000
10 -9.6489 2.00000
11 -9.2703 2.00000
12 -9.1256 2.00000
13 -9.0283 2.00000
14 -8.6779 2.00000
15 -8.3795 2.00000
16 -7.9989 2.00000
17 -7.8855 2.00000
18 -7.3974 2.00000
19 -7.3255 2.00000
20 -6.8596 2.00000
21 -6.8039 2.00000
22 -6.2651 2.00000
23 -6.0373 2.00003
24 -5.7644 2.01799
25 -5.5349 1.98801
26 -1.8270 -0.00000
27 0.0616 0.00000
28 0.5155 0.00000
29 0.6213 0.00000
30 0.7724 0.00000
31 0.9213 0.00000
32 1.0921 0.00000
33 1.2052 0.00000
34 1.3122 0.00000
35 1.4179 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1377 2.00000
2 -23.7138 2.00000
3 -23.2871 2.00000
4 -21.9824 2.00000
5 -14.0650 2.00000
6 -13.0702 2.00000
7 -12.4520 2.00000
8 -10.7635 2.00000
9 -10.3247 2.00000
10 -9.6348 2.00000
11 -9.2684 2.00000
12 -9.1436 2.00000
13 -9.0212 2.00000
14 -8.6971 2.00000
15 -8.3817 2.00000
16 -8.0040 2.00000
17 -7.8708 2.00000
18 -7.3899 2.00000
19 -7.3075 2.00000
20 -6.8569 2.00000
21 -6.8080 2.00000
22 -6.2670 2.00000
23 -6.0252 2.00004
24 -5.7867 2.01247
25 -5.5368 1.99241
26 -1.8134 -0.00000
27 0.0940 0.00000
28 0.5039 0.00000
29 0.6195 0.00000
30 0.9026 0.00000
31 0.9991 0.00000
32 1.0982 0.00000
33 1.1609 0.00000
34 1.3096 0.00000
35 1.5270 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
13.669 -16.748 -0.043 -0.021 -0.003 0.054 0.026 0.003
-16.748 20.550 0.055 0.026 0.003 -0.069 -0.033 -0.004
-0.043 0.055 -10.235 0.012 -0.038 12.641 -0.016 0.050
-0.021 0.026 0.012 -10.238 0.061 -0.016 12.645 -0.082
-0.003 0.003 -0.038 0.061 -10.333 0.050 -0.082 12.772
0.054 -0.069 12.641 -0.016 0.050 -15.531 0.022 -0.067
0.026 -0.033 -0.016 12.645 -0.082 0.022 -15.537 0.110
0.003 -0.004 0.050 -0.082 12.772 -0.067 0.110 -15.707
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.151 0.068 0.010 0.061 0.028 0.004
0.572 0.140 0.140 0.066 0.008 0.028 0.013 0.002
0.151 0.140 2.263 -0.022 0.073 0.278 -0.016 0.051
0.068 0.066 -0.022 2.292 -0.121 -0.016 0.287 -0.084
0.010 0.008 0.073 -0.121 2.457 0.051 -0.084 0.413
0.061 0.028 0.278 -0.016 0.051 0.038 -0.005 0.014
0.028 0.013 -0.016 0.287 -0.084 -0.005 0.042 -0.024
0.004 0.002 0.051 -0.084 0.413 0.014 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -35.51604 1177.22220 -189.24786 -94.30726 -50.65456 -676.21714
Hartree 712.62949 1616.80363 601.39649 -60.65987 -43.69310 -458.03467
E(xc) -202.38527 -201.62860 -202.48383 -0.23188 -0.25223 -0.66779
Local -1256.70503 -3350.99420 -998.69489 149.75927 94.84172 1115.69536
n-local 12.92963 14.73224 17.70285 1.26681 2.03416 0.31983
augment 7.35286 6.45624 7.05710 0.20889 -0.28360 0.84566
Kinetic 743.84729 724.80611 744.60993 4.24383 -0.77598 23.87159
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3140088 -5.0693166 -12.1271571 0.2797965 1.2164173 5.8128415
in kB -16.5248711 -8.1219441 -19.4298562 0.4482836 1.9489163 9.3132029
external PRESSURE = -14.6922238 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.184E+03 0.648E+02 0.284E+02 -.201E+03 -.732E+02 0.943E+00 0.175E+02 0.847E+01 -.314E-04 -.801E-04 0.267E-03
-.931E+02 -.395E+02 0.154E+03 0.957E+02 0.378E+02 -.173E+03 -.299E+01 0.162E+01 0.194E+02 0.449E-04 0.112E-03 -.732E-04
0.478E+02 0.466E+02 -.170E+03 -.394E+02 -.472E+02 0.187E+03 -.867E+01 0.204E+01 -.166E+02 -.284E-03 -.760E-04 0.465E-04
0.671E+02 -.135E+03 0.275E+01 -.693E+02 0.153E+03 -.134E+02 0.315E+01 -.206E+02 0.106E+02 0.339E-05 0.469E-03 0.136E-03
0.116E+03 0.142E+03 -.683E+01 -.119E+03 -.142E+03 0.818E+01 0.279E+01 0.236E+00 -.182E+01 -.434E-03 -.334E-03 0.197E-03
-.169E+03 0.624E+02 0.342E+02 0.171E+03 -.653E+02 -.328E+02 -.301E+01 0.337E+01 -.149E+01 0.338E-03 0.342E-03 -.492E-04
0.994E+02 -.720E+02 -.128E+03 -.100E+03 0.716E+02 0.131E+03 0.148E+01 -.493E-01 -.328E+01 -.511E-04 0.490E-03 -.777E-04
-.164E+02 -.134E+03 0.497E+02 0.297E+02 0.136E+03 -.502E+02 -.135E+02 -.198E+01 0.166E+01 -.101E-03 -.552E-04 0.150E-03
0.984E+01 0.413E+02 -.292E+02 -.985E+01 -.438E+02 0.309E+02 -.506E-02 0.250E+01 -.192E+01 -.515E-04 -.504E-04 0.218E-04
0.449E+02 0.146E+02 0.269E+02 -.471E+02 -.146E+02 -.287E+02 0.237E+01 -.141E-01 0.195E+01 -.346E-04 -.283E-04 0.478E-04
-.314E+02 0.259E+02 0.357E+02 0.327E+02 -.273E+02 -.381E+02 -.135E+01 0.162E+01 0.239E+01 0.286E-04 -.366E-05 -.393E-05
-.438E+02 0.449E+01 -.294E+02 0.457E+02 -.413E+01 0.318E+02 -.195E+01 -.313E+00 -.244E+01 0.498E-04 0.182E-04 0.486E-04
0.476E+02 -.585E+01 -.155E+02 -.495E+02 0.603E+01 0.155E+02 0.278E+01 0.247E+00 -.306E+00 -.398E-04 0.158E-04 0.385E-04
-.607E+01 -.160E+02 -.472E+02 0.695E+01 0.167E+02 0.490E+02 -.110E+01 -.523E+00 -.261E+01 -.139E-04 0.440E-04 0.134E-04
0.902E+01 -.275E+02 0.329E+02 -.879E+01 0.288E+02 -.354E+02 -.474E+00 -.943E+00 0.365E+01 -.299E-05 -.188E-05 0.701E-04
-.128E+02 -.275E+02 0.381E+02 0.123E+02 0.283E+02 -.394E+02 -.779E+00 -.117E+01 0.232E+01 0.279E-05 0.120E-04 -.924E-05
-.364E+02 -.299E+02 -.216E+02 0.382E+02 0.312E+02 0.238E+02 -.182E+01 -.135E+01 -.228E+01 -.243E-04 0.102E-04 0.327E-04
0.174E+02 -.362E+02 -.520E+01 -.180E+02 0.358E+02 0.705E+01 0.867E+00 0.903E+00 -.383E+01 0.458E-05 -.480E-04 0.759E-04
-----------------------------------------------------------------------------------------------
0.213E+02 -.309E+01 -.139E+02 -.249E-13 -.426E-13 0.240E-13 -.213E+02 0.310E+01 0.139E+02 -.597E-03 0.835E-03 0.931E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69706 2.26806 4.83172 -0.100132 -0.080091 0.053357
5.55846 4.64607 3.86108 -0.368292 -0.058769 0.576733
3.32102 3.61194 6.69390 -0.256814 1.457483 0.485012
3.41864 6.21137 5.63162 0.962824 -1.959947 -0.050842
3.31381 2.31272 5.74567 0.078399 -0.716751 -0.480140
6.02766 3.10812 4.39580 -0.354844 0.481012 -0.082180
2.83976 5.22059 6.90620 0.650777 -0.449768 -0.636313
5.05075 6.17052 4.27557 -0.151668 -0.084083 1.178617
3.31304 1.11779 6.64037 -0.014972 0.011407 -0.165836
2.14942 2.32329 4.79443 0.151523 -0.016495 0.142605
6.66799 2.36981 3.26653 -0.066623 0.248431 0.057358
6.95922 3.26902 5.55503 -0.065296 0.051897 -0.106490
1.29751 5.12849 7.04446 0.836893 0.426687 -0.351847
3.42776 5.54176 8.29164 -0.223856 0.172012 -0.782454
3.45095 7.96814 4.17471 -0.251579 0.364466 1.172055
5.39408 6.88801 2.91216 -1.193031 -0.374376 0.985439
5.91340 6.79184 5.31273 0.017019 -0.035728 -0.020295
3.30035 7.77767 4.97695 0.349672 0.562612 -1.974781
-----------------------------------------------------------------------------------
total drift: 0.011285 0.011842 -0.003188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.4999773886 eV
energy without entropy= -88.5159947540 energy(sigma->0) = -88.50531651
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.213
2 1.240 2.937 0.005 4.181
3 1.237 2.969 0.005 4.212
4 1.263 2.814 0.004 4.081
5 0.672 0.962 0.315 1.949
6 0.671 0.936 0.286 1.894
7 0.666 0.882 0.248 1.796
8 0.679 0.809 0.192 1.680
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.144 0.001 0.000 0.145
14 0.146 0.001 0.000 0.146
15 0.151 0.001 0.000 0.152
16 0.137 0.001 0.000 0.138
17 0.151 0.001 0.000 0.151
18 0.134 0.002 0.000 0.135
--------------------------------------------------
tot 9.13 15.29 1.06 25.48
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.199
User time (sec): 160.279
System time (sec): 0.920
Elapsed time (sec): 161.380
Maximum memory used (kb): 888424.
Average memory used (kb): N/A
Minor page faults: 174024
Major page faults: 0
Voluntary context switches: 4441