./iterations/neb0_image07_iter8_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:49:37
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 0.224 0.488- 6 1.62 5 1.64
2 0.563 0.457 0.387- 6 1.67 8 1.67
3 0.330 0.359 0.673- 7 1.65 5 1.66
4 0.349 0.609 0.555- 7 1.73 8 1.96
5 0.333 0.224 0.577- 9 1.47 10 1.48 1 1.64 3 1.66
6 0.604 0.304 0.442- 11 1.48 12 1.49 1 1.62 2 1.67
7 0.286 0.517 0.688- 14 1.51 13 1.52 3 1.65 4 1.73
8 0.505 0.605 0.437- 17 1.46 16 1.62 2 1.67 4 1.96
9 0.336 0.111 0.672- 5 1.47
10 0.217 0.223 0.487- 5 1.48
11 0.664 0.233 0.327- 6 1.48
12 0.699 0.319 0.555- 6 1.49
13 0.134 0.518 0.689- 7 1.52
14 0.345 0.560 0.820- 7 1.51
15 0.336 0.830 0.410-
16 0.526 0.687 0.299- 8 1.62
17 0.597 0.674 0.528- 8 1.46
18 0.320 0.816 0.497-
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)
0.470376910 0.224149710 0.488319570
0.562743120 0.456659150 0.387418870
0.329658980 0.359328710 0.673138860
0.348939440 0.609270640 0.554978970
0.333172140 0.223630670 0.577348710
0.603719670 0.304379550 0.441686090
0.285671660 0.517438010 0.687505530
0.504908150 0.605349580 0.437072710
0.335556890 0.111280390 0.671570640
0.216711170 0.223382290 0.486728050
0.663627320 0.232913680 0.326738980
0.698522370 0.319236860 0.555206490
0.133752840 0.518387270 0.689474280
0.344670950 0.559891470 0.819852550
0.335836080 0.830046870 0.409669480
0.525997270 0.686968830 0.298897750
0.596516880 0.674181880 0.528126020
0.319704290 0.816022400 0.497324460
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)
0.47037691 0.22414971 0.48831957
0.56274312 0.45665915 0.38741887
0.32965898 0.35932871 0.67313886
0.34893944 0.60927064 0.55497897
0.33317214 0.22363067 0.57734871
0.60371967 0.30437955 0.44168609
0.28567166 0.51743801 0.68750553
0.50490815 0.60534958 0.43707271
0.33555689 0.11128039 0.67157064
0.21671117 0.22338229 0.48672805
0.66362732 0.23291368 0.32673898
0.69852237 0.31923686 0.55520649
0.13375284 0.51838727 0.68947428
0.34467095 0.55989147 0.81985255
0.33583608 0.83004687 0.40966948
0.52599727 0.68696883 0.29889775
0.59651688 0.67418188 0.52812602
0.31970429 0.81602240 0.49732446
position of ions in cartesian coordinates (Angst):
4.70376910 2.24149710 4.88319570
5.62743120 4.56659150 3.87418870
3.29658980 3.59328710 6.73138860
3.48939440 6.09270640 5.54978970
3.33172140 2.23630670 5.77348710
6.03719670 3.04379550 4.41686090
2.85671660 5.17438010 6.87505530
5.04908150 6.05349580 4.37072710
3.35556890 1.11280390 6.71570640
2.16711170 2.23382290 4.86728050
6.63627320 2.32913680 3.26738980
6.98522370 3.19236860 5.55206490
1.33752840 5.18387270 6.89474280
3.44670950 5.59891470 8.19852550
3.35836080 8.30046870 4.09669480
5.25997270 6.86968830 2.98897750
5.96516880 6.74181880 5.28126020
3.19704290 8.16022400 4.97324460
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1346
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3629160E+03 (-0.1420111E+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 = 965.23568402
-Hartree energ DENC = -2774.83157637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.18890146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00317871
eigenvalues EBANDS = -259.39865673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.91599167 eV
energy without entropy = 362.91917038 energy(sigma->0) = 362.91705124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3602928E+03 (-0.3482202E+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 = 965.23568402
-Hartree energ DENC = -2774.83157637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.18890146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00366957
eigenvalues EBANDS = -619.69835448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.62314219 eV
energy without entropy = 2.61947262 energy(sigma->0) = 2.62191900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9703590E+02 (-0.9660437E+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 = 965.23568402
-Hartree energ DENC = -2774.83157637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.18890146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01296051
eigenvalues EBANDS = -716.74354636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.41275875 eV
energy without entropy = -94.42571926 energy(sigma->0) = -94.41707892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4460039E+01 (-0.4442337E+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 = 965.23568402
-Hartree energ DENC = -2774.83157637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.18890146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01184567
eigenvalues EBANDS = -721.20247021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.87279744 eV
energy without entropy = -98.88464310 energy(sigma->0) = -98.87674599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9450523E-01 (-0.9445868E-01)
number of electron 50.0000044 magnetization
augmentation part 2.6588338 magnetization
Broyden mixing:
rms(total) = 0.21588E+01 rms(broyden)= 0.21578E+01
rms(prec ) = 0.26780E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2774.83157637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.18890146
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01182794
eigenvalues EBANDS = -721.29695771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.96730266 eV
energy without entropy = -98.97913060 energy(sigma->0) = -98.97124531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8401667E+01 (-0.3143238E+01)
number of electron 50.0000035 magnetization
augmentation part 2.0529811 magnetization
Broyden mixing:
rms(total) = 0.11276E+01 rms(broyden)= 0.11272E+01
rms(prec ) = 0.12579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1119
1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2874.72536123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.81145643
PAW double counting = 2989.86278409 -2928.12965311
entropy T*S EENTRO = 0.01211758
eigenvalues EBANDS = -618.26781446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56563548 eV
energy without entropy = -90.57775306 energy(sigma->0) = -90.56967467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7492481E+00 (-0.1612728E+00)
number of electron 50.0000035 magnetization
augmentation part 1.9850044 magnetization
Broyden mixing:
rms(total) = 0.48353E+00 rms(broyden)= 0.48347E+00
rms(prec ) = 0.59063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
1.0834 1.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2894.70465417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.49990638
PAW double counting = 4370.05011554 -4308.32854994
entropy T*S EENTRO = 0.01204453
eigenvalues EBANDS = -599.21608496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81638741 eV
energy without entropy = -89.82843194 energy(sigma->0) = -89.82040225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3702790E+00 (-0.6442498E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0079966 magnetization
Broyden mixing:
rms(total) = 0.16978E+00 rms(broyden)= 0.16976E+00
rms(prec ) = 0.23205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
2.1376 1.0844 1.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2910.06082959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75289141
PAW double counting = 5039.92655251 -4978.18382846
entropy T*S EENTRO = 0.01179569
eigenvalues EBANDS = -584.76352522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44610843 eV
energy without entropy = -89.45790412 energy(sigma->0) = -89.45004033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8743399E-01 (-0.1484651E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0008224 magnetization
Broyden mixing:
rms(total) = 0.50672E-01 rms(broyden)= 0.50648E-01
rms(prec ) = 0.91405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
2.2832 1.0033 1.0033 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2926.14898755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.75053369
PAW double counting = 5285.20300818 -5223.51665410
entropy T*S EENTRO = 0.01172435
eigenvalues EBANDS = -569.52913422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35867444 eV
energy without entropy = -89.37039879 energy(sigma->0) = -89.36258255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9286840E-02 (-0.1902864E-02)
number of electron 50.0000036 magnetization
augmentation part 1.9985711 magnetization
Broyden mixing:
rms(total) = 0.28925E-01 rms(broyden)= 0.28919E-01
rms(prec ) = 0.61124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.1414 2.1414 1.0659 1.0659 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2931.57352413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97284312
PAW double counting = 5296.30673710 -5234.62134345
entropy T*S EENTRO = 0.01179988
eigenvalues EBANDS = -564.31673534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34938760 eV
energy without entropy = -89.36118748 energy(sigma->0) = -89.35332089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.7212818E-03 (-0.1381653E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0010413 magnetization
Broyden mixing:
rms(total) = 0.17347E-01 rms(broyden)= 0.17338E-01
rms(prec ) = 0.38998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
2.4312 2.1649 1.0106 1.0106 1.0013 1.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2935.70112504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06654373
PAW double counting = 5262.27620372 -5200.57387536
entropy T*S EENTRO = 0.01190052
eigenvalues EBANDS = -560.30059166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35010888 eV
energy without entropy = -89.36200940 energy(sigma->0) = -89.35407572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2123273E-02 (-0.3314403E-03)
number of electron 50.0000036 magnetization
augmentation part 1.9984102 magnetization
Broyden mixing:
rms(total) = 0.10526E-01 rms(broyden)= 0.10523E-01
rms(prec ) = 0.26510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
2.6044 2.6044 0.9536 1.1547 1.1547 1.0306 1.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2938.05231423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13050660
PAW double counting = 5257.77179028 -5196.06420844
entropy T*S EENTRO = 0.01184996
eigenvalues EBANDS = -558.02069153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35223215 eV
energy without entropy = -89.36408211 energy(sigma->0) = -89.35618214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4240901E-02 (-0.3069946E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0015994 magnetization
Broyden mixing:
rms(total) = 0.10023E-01 rms(broyden)= 0.10019E-01
rms(prec ) = 0.17480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6265
3.4031 2.5971 2.0053 0.9186 1.0668 1.0668 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2939.93950176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13741793
PAW double counting = 5236.97352073 -5175.24844308
entropy T*S EENTRO = 0.01184017
eigenvalues EBANDS = -556.16214226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35647305 eV
energy without entropy = -89.36831322 energy(sigma->0) = -89.36041978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3249228E-02 (-0.1381513E-03)
number of electron 50.0000036 magnetization
augmentation part 1.9988791 magnetization
Broyden mixing:
rms(total) = 0.49775E-02 rms(broyden)= 0.49747E-02
rms(prec ) = 0.90301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7435
4.5644 2.6643 2.0860 1.2790 0.9187 1.0565 1.0565 1.0332 1.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2941.64986417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.17946516
PAW double counting = 5246.89271480 -5185.17032488
entropy T*S EENTRO = 0.01185698
eigenvalues EBANDS = -554.49440538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35972228 eV
energy without entropy = -89.37157926 energy(sigma->0) = -89.36367461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.2751678E-02 (-0.1061039E-03)
number of electron 50.0000036 magnetization
augmentation part 1.9989484 magnetization
Broyden mixing:
rms(total) = 0.51236E-02 rms(broyden)= 0.51204E-02
rms(prec ) = 0.72701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7550
5.2015 2.6995 2.2753 1.4351 0.9910 0.9910 0.9355 0.9738 1.0235 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2942.03842264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.17333577
PAW double counting = 5245.33511657 -5183.61292092
entropy T*S EENTRO = 0.01189020
eigenvalues EBANDS = -554.10230816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36247396 eV
energy without entropy = -89.37436416 energy(sigma->0) = -89.36643736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.1229971E-02 (-0.3254481E-04)
number of electron 50.0000036 magnetization
augmentation part 1.9995706 magnetization
Broyden mixing:
rms(total) = 0.33877E-02 rms(broyden)= 0.33866E-02
rms(prec ) = 0.47913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7285
5.6465 2.5257 2.5257 1.5022 1.0477 1.0477 0.9471 0.9471 1.0044 1.0044
0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2942.10035651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.17092659
PAW double counting = 5245.51325858 -5183.79039235
entropy T*S EENTRO = 0.01188087
eigenvalues EBANDS = -554.03985632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36370393 eV
energy without entropy = -89.37558480 energy(sigma->0) = -89.36766422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.6244103E-03 (-0.2726173E-04)
number of electron 50.0000036 magnetization
augmentation part 1.9995992 magnetization
Broyden mixing:
rms(total) = 0.21516E-02 rms(broyden)= 0.21492E-02
rms(prec ) = 0.31800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7994
6.4475 2.8111 2.4648 1.8775 1.1463 0.9202 1.0574 1.0574 0.9926 0.9926
0.9127 0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2942.12559590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.17044786
PAW double counting = 5246.07527755 -5184.35250556
entropy T*S EENTRO = 0.01186762
eigenvalues EBANDS = -554.01465513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36432834 eV
energy without entropy = -89.37619596 energy(sigma->0) = -89.36828422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.6032301E-03 (-0.8832188E-05)
number of electron 50.0000036 magnetization
augmentation part 1.9997358 magnetization
Broyden mixing:
rms(total) = 0.14270E-02 rms(broyden)= 0.14262E-02
rms(prec ) = 0.20214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
7.0896 3.3453 2.5942 2.1656 1.4923 1.0365 1.0365 0.8970 0.8970 0.9665
0.9665 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2942.05469130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16439889
PAW double counting = 5244.59789498 -5182.87472323
entropy T*S EENTRO = 0.01186750
eigenvalues EBANDS = -554.08051362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36493157 eV
energy without entropy = -89.37679907 energy(sigma->0) = -89.36888740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3211274E-03 (-0.5816653E-05)
number of electron 50.0000036 magnetization
augmentation part 1.9996363 magnetization
Broyden mixing:
rms(total) = 0.71557E-03 rms(broyden)= 0.71460E-03
rms(prec ) = 0.96284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
7.2024 3.7245 2.4555 2.4555 1.6284 0.9325 0.9325 1.0322 1.0322 1.0238
1.0238 0.9679 0.9679 0.8441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2942.06615099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16441195
PAW double counting = 5245.34829824 -5183.62534685
entropy T*S EENTRO = 0.01187341
eigenvalues EBANDS = -554.06917368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36525270 eV
energy without entropy = -89.37712611 energy(sigma->0) = -89.36921050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.9010141E-04 (-0.1260123E-05)
number of electron 50.0000036 magnetization
augmentation part 1.9995650 magnetization
Broyden mixing:
rms(total) = 0.38898E-03 rms(broyden)= 0.38868E-03
rms(prec ) = 0.54034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9465
7.6565 4.3373 2.6976 2.4959 1.8690 1.4098 0.9571 0.9571 1.0000 1.0000
1.0495 1.0495 0.8923 0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2942.07143722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16476073
PAW double counting = 5245.64663533 -5183.92386385
entropy T*S EENTRO = 0.01187498
eigenvalues EBANDS = -554.06414798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36534280 eV
energy without entropy = -89.37721778 energy(sigma->0) = -89.36930113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5305597E-04 (-0.9028438E-06)
number of electron 50.0000036 magnetization
augmentation part 1.9994870 magnetization
Broyden mixing:
rms(total) = 0.32728E-03 rms(broyden)= 0.32701E-03
rms(prec ) = 0.42293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9330
7.8064 4.5737 2.6744 2.4848 2.0494 1.6160 0.9602 0.9602 1.0648 1.0648
1.0032 1.0032 0.9625 0.9625 0.8706 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2942.07320888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16517249
PAW double counting = 5245.76442411 -5184.04171853
entropy T*S EENTRO = 0.01187415
eigenvalues EBANDS = -554.06277442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36539586 eV
energy without entropy = -89.37727001 energy(sigma->0) = -89.36935391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1291586E-04 (-0.3301655E-06)
number of electron 50.0000036 magnetization
augmentation part 1.9995231 magnetization
Broyden mixing:
rms(total) = 0.18078E-03 rms(broyden)= 0.18068E-03
rms(prec ) = 0.22751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8935
7.8311 4.6179 2.6181 2.6181 2.1402 1.6643 0.9681 0.9681 1.1206 1.1206
0.9680 0.9680 0.9757 0.9757 0.9203 0.9203 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2942.06396319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16477800
PAW double counting = 5245.53658369 -5183.81372186
entropy T*S EENTRO = 0.01187245
eigenvalues EBANDS = -554.07179307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36540877 eV
energy without entropy = -89.37728122 energy(sigma->0) = -89.36936626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.5416588E-05 (-0.1419941E-06)
number of electron 50.0000036 magnetization
augmentation part 1.9995231 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 965.23568402
-Hartree energ DENC = -2942.06060739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16463022
PAW double counting = 5245.32660262 -5183.60369063
entropy T*S EENTRO = 0.01187223
eigenvalues EBANDS = -554.07505645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36541419 eV
energy without entropy = -89.37728642 energy(sigma->0) = -89.36937160
--------------------------------------------------------------------------------------------------------
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 -79.8350 2 -79.9392 3 -79.4642 4 -78.9360 5 -93.1165
6 -93.2642 7 -93.0999 8 -93.9374 9 -39.7540 10 -39.7983
11 -39.8385 12 -39.7989 13 -39.5746 14 -39.5401 15 -39.5322
16 -39.7944 17 -39.8895 18 -39.6872
E-fermi : -5.4430 XC(G=0): -2.6383 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2578 2.00000
2 -23.7243 2.00000
3 -23.3917 2.00000
4 -22.0865 2.00000
5 -14.1481 2.00000
6 -13.0418 2.00000
7 -12.5319 2.00000
8 -10.6264 2.00000
9 -10.3438 2.00000
10 -9.5734 2.00000
11 -9.3360 2.00000
12 -9.0953 2.00000
13 -8.9339 2.00000
14 -8.5823 2.00000
15 -8.3840 2.00000
16 -8.1972 2.00000
17 -8.0116 2.00000
18 -7.5470 2.00000
19 -7.3899 2.00000
20 -6.8891 2.00000
21 -6.8334 2.00000
22 -6.3131 2.00000
23 -6.1906 2.00000
24 -5.9862 2.00084
25 -5.6074 1.99099
26 -1.0309 -0.00000
27 0.0650 0.00000
28 0.4263 0.00000
29 0.5290 0.00000
30 0.5980 0.00000
31 1.0280 0.00000
32 1.2536 0.00000
33 1.3600 0.00000
34 1.4663 0.00000
35 1.6508 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2582 2.00000
2 -23.7249 2.00000
3 -23.3922 2.00000
4 -22.0870 2.00000
5 -14.1484 2.00000
6 -13.0419 2.00000
7 -12.5324 2.00000
8 -10.6270 2.00000
9 -10.3418 2.00000
10 -9.5757 2.00000
11 -9.3373 2.00000
12 -9.0951 2.00000
13 -8.9346 2.00000
14 -8.5819 2.00000
15 -8.3848 2.00000
16 -8.1977 2.00000
17 -8.0124 2.00000
18 -7.5476 2.00000
19 -7.3910 2.00000
20 -6.8907 2.00000
21 -6.8348 2.00000
22 -6.3139 2.00000
23 -6.1879 2.00000
24 -5.9880 2.00080
25 -5.6117 2.00072
26 -1.0274 -0.00000
27 0.1774 0.00000
28 0.4163 0.00000
29 0.6056 0.00000
30 0.6495 0.00000
31 0.8791 0.00000
32 1.0517 0.00000
33 1.2772 0.00000
34 1.5276 0.00000
35 1.6745 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2583 2.00000
2 -23.7247 2.00000
3 -23.3922 2.00000
4 -22.0870 2.00000
5 -14.1477 2.00000
6 -13.0423 2.00000
7 -12.5341 2.00000
8 -10.6235 2.00000
9 -10.3403 2.00000
10 -9.5615 2.00000
11 -9.3315 2.00000
12 -9.1350 2.00000
13 -8.9268 2.00000
14 -8.6177 2.00000
15 -8.3847 2.00000
16 -8.1406 2.00000
17 -8.0301 2.00000
18 -7.5312 2.00000
19 -7.3852 2.00000
20 -6.8867 2.00000
21 -6.8385 2.00000
22 -6.3234 2.00000
23 -6.1810 2.00000
24 -6.0091 2.00047
25 -5.6081 1.99252
26 -0.9997 -0.00000
27 0.1040 0.00000
28 0.4207 0.00000
29 0.4786 0.00000
30 0.9291 0.00000
31 1.0080 0.00000
32 1.0956 0.00000
33 1.2223 0.00000
34 1.4157 0.00000
35 1.5103 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2583 2.00000
2 -23.7248 2.00000
3 -23.3922 2.00000
4 -22.0869 2.00000
5 -14.1483 2.00000
6 -13.0419 2.00000
7 -12.5322 2.00000
8 -10.6268 2.00000
9 -10.3438 2.00000
10 -9.5738 2.00000
11 -9.3366 2.00000
12 -9.0951 2.00000
13 -8.9352 2.00000
14 -8.5831 2.00000
15 -8.3832 2.00000
16 -8.1978 2.00000
17 -8.0136 2.00000
18 -7.5476 2.00000
19 -7.3916 2.00000
20 -6.8880 2.00000
21 -6.8340 2.00000
22 -6.3136 2.00000
23 -6.1909 2.00000
24 -5.9870 2.00082
25 -5.6110 1.99911
26 -1.0297 -0.00000
27 0.2033 0.00000
28 0.4032 0.00000
29 0.5307 0.00000
30 0.6895 0.00000
31 0.7307 0.00000
32 1.1767 0.00000
33 1.3437 0.00000
34 1.5437 0.00000
35 1.6105 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2582 2.00000
2 -23.7248 2.00000
3 -23.3921 2.00000
4 -22.0870 2.00000
5 -14.1477 2.00000
6 -13.0423 2.00000
7 -12.5343 2.00000
8 -10.6235 2.00000
9 -10.3380 2.00000
10 -9.5634 2.00000
11 -9.3323 2.00000
12 -9.1344 2.00000
13 -8.9271 2.00000
14 -8.6166 2.00000
15 -8.3848 2.00000
16 -8.1407 2.00000
17 -8.0302 2.00000
18 -7.5312 2.00000
19 -7.3853 2.00000
20 -6.8877 2.00000
21 -6.8387 2.00000
22 -6.3232 2.00000
23 -6.1779 2.00000
24 -6.0100 2.00046
25 -5.6117 2.00074
26 -0.9961 -0.00000
27 0.2002 0.00000
28 0.4755 0.00000
29 0.5836 0.00000
30 0.8667 0.00000
31 0.9373 0.00000
32 1.0326 0.00000
33 1.1481 0.00000
34 1.3381 0.00000
35 1.4851 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2582 2.00000
2 -23.7248 2.00000
3 -23.3922 2.00000
4 -22.0869 2.00000
5 -14.1477 2.00000
6 -13.0422 2.00000
7 -12.5342 2.00000
8 -10.6234 2.00000
9 -10.3401 2.00000
10 -9.5615 2.00000
11 -9.3316 2.00000
12 -9.1342 2.00000
13 -8.9278 2.00000
14 -8.6178 2.00000
15 -8.3833 2.00000
16 -8.1407 2.00000
17 -8.0317 2.00000
18 -7.5313 2.00000
19 -7.3860 2.00000
20 -6.8849 2.00000
21 -6.8381 2.00000
22 -6.3229 2.00000
23 -6.1804 2.00000
24 -6.0090 2.00047
25 -5.6108 1.99870
26 -1.0020 -0.00000
27 0.2124 0.00000
28 0.3994 0.00000
29 0.5922 0.00000
30 0.8237 0.00000
31 0.9755 0.00000
32 1.0396 0.00000
33 1.2768 0.00000
34 1.3254 0.00000
35 1.3877 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2582 2.00000
2 -23.7248 2.00000
3 -23.3922 2.00000
4 -22.0869 2.00000
5 -14.1484 2.00000
6 -13.0419 2.00000
7 -12.5324 2.00000
8 -10.6270 2.00000
9 -10.3415 2.00000
10 -9.5757 2.00000
11 -9.3374 2.00000
12 -9.0944 2.00000
13 -8.9354 2.00000
14 -8.5822 2.00000
15 -8.3833 2.00000
16 -8.1979 2.00000
17 -8.0138 2.00000
18 -7.5477 2.00000
19 -7.3918 2.00000
20 -6.8890 2.00000
21 -6.8344 2.00000
22 -6.3133 2.00000
23 -6.1876 2.00000
24 -5.9878 2.00080
25 -5.6147 2.00706
26 -1.0301 -0.00000
27 0.2404 0.00000
28 0.4592 0.00000
29 0.5746 0.00000
30 0.7438 0.00000
31 0.8720 0.00000
32 1.0942 0.00000
33 1.2691 0.00000
34 1.4154 0.00000
35 1.4833 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2578 2.00000
2 -23.7244 2.00000
3 -23.3918 2.00000
4 -22.0866 2.00000
5 -14.1476 2.00000
6 -13.0420 2.00000
7 -12.5341 2.00000
8 -10.6232 2.00000
9 -10.3376 2.00000
10 -9.5631 2.00000
11 -9.3319 2.00000
12 -9.1334 2.00000
13 -8.9277 2.00000
14 -8.6164 2.00000
15 -8.3831 2.00000
16 -8.1406 2.00000
17 -8.0315 2.00000
18 -7.5308 2.00000
19 -7.3855 2.00000
20 -6.8855 2.00000
21 -6.8379 2.00000
22 -6.3220 2.00000
23 -6.1768 2.00000
24 -6.0093 2.00046
25 -5.6137 2.00503
26 -1.0012 -0.00000
27 0.2832 0.00000
28 0.5099 0.00000
29 0.5364 0.00000
30 0.8871 0.00000
31 0.9784 0.00000
32 1.0930 0.00000
33 1.1985 0.00000
34 1.3089 0.00000
35 1.5193 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
13.703 -16.792 -0.039 -0.020 -0.000 0.049 0.025 0.000
-16.792 20.606 0.049 0.025 0.000 -0.062 -0.032 -0.000
-0.039 0.049 -10.273 0.014 -0.039 12.693 -0.018 0.052
-0.020 0.025 0.014 -10.280 0.065 -0.018 12.702 -0.086
-0.000 0.000 -0.039 0.065 -10.377 0.052 -0.086 12.833
0.049 -0.062 12.693 -0.018 0.052 -15.604 0.025 -0.069
0.025 -0.032 -0.018 12.702 -0.086 0.025 -15.616 0.116
0.000 -0.000 0.052 -0.086 12.833 -0.069 0.116 -15.792
total augmentation occupancy for first ion, spin component: 1
3.035 0.586 0.140 0.068 0.001 0.056 0.028 0.000
0.586 0.143 0.125 0.064 0.000 0.025 0.013 0.000
0.140 0.125 2.273 -0.028 0.078 0.279 -0.019 0.052
0.068 0.064 -0.028 2.310 -0.131 -0.019 0.293 -0.088
0.001 0.000 0.078 -0.131 2.486 0.052 -0.088 0.421
0.056 0.025 0.279 -0.019 0.052 0.038 -0.005 0.015
0.028 0.013 -0.019 0.293 -0.088 -0.005 0.043 -0.025
0.000 0.000 0.052 -0.088 0.421 0.015 -0.025 0.080
------------------------ 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 10.74793 1169.09988 -214.61421 -92.36414 -46.95642 -694.17103
Hartree 736.78732 1623.83318 581.44555 -60.16147 -41.50282 -462.41458
E(xc) -202.68098 -202.02094 -202.67848 -0.16791 -0.16219 -0.72438
Local -1326.33763 -3352.39187 -953.23600 148.30041 88.31411 1136.18585
n-local 14.84849 14.53000 16.72947 0.83901 1.69081 0.83569
augment 7.32471 6.74979 7.27682 0.19630 -0.21400 0.87211
Kinetic 743.22328 728.21267 743.91053 2.96281 0.04907 26.36186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5538346 -4.4542384 -13.6332623 -0.3949879 1.2185605 6.9455302
in kB -13.7047599 -7.1364798 -21.8429038 -0.6328407 1.9523500 11.1279711
external PRESSURE = -14.2280478 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
-----------------------------------------------------------------------------------------------
-.300E+02 0.181E+03 0.604E+02 0.299E+02 -.197E+03 -.686E+02 -.620E-02 0.156E+02 0.810E+01 -.134E-03 0.429E-04 0.378E-03
-.102E+03 -.462E+02 0.160E+03 0.106E+03 0.473E+02 -.181E+03 -.479E+01 -.551E+00 0.214E+02 0.248E-03 0.244E-03 -.295E-03
0.536E+02 0.546E+02 -.172E+03 -.457E+02 -.597E+02 0.187E+03 -.791E+01 0.467E+01 -.160E+02 -.330E-03 -.148E-03 -.103E-03
0.726E+02 -.147E+03 0.154E+02 -.792E+02 0.164E+03 -.233E+02 0.817E+01 -.184E+02 0.708E+01 0.464E-04 0.374E-03 0.238E-03
0.116E+03 0.137E+03 -.151E+02 -.119E+03 -.139E+03 0.159E+02 0.266E+01 0.284E+01 -.164E+00 -.626E-03 -.528E-03 0.166E-03
-.168E+03 0.707E+02 0.330E+02 0.171E+03 -.723E+02 -.325E+02 -.294E+01 0.208E+01 -.708E+00 0.495E-03 0.530E-03 -.176E-03
0.102E+03 -.855E+02 -.125E+03 -.103E+03 0.841E+02 0.128E+03 0.203E+01 0.182E+01 -.433E+01 -.972E-04 0.743E-03 -.144E-03
-.256E+02 -.131E+03 0.503E+02 0.366E+02 0.135E+03 -.503E+02 -.120E+02 -.339E+01 0.571E+00 -.902E-04 -.126E-03 0.211E-03
0.891E+01 0.411E+02 -.315E+02 -.885E+01 -.440E+02 0.337E+02 -.586E-01 0.251E+01 -.218E+01 -.652E-04 -.484E-04 -.231E-05
0.456E+02 0.153E+02 0.262E+02 -.483E+02 -.154E+02 -.283E+02 0.256E+01 -.434E-02 0.199E+01 -.242E-04 -.386E-04 0.695E-04
-.309E+02 0.266E+02 0.372E+02 0.322E+02 -.282E+02 -.397E+02 -.131E+01 0.157E+01 0.253E+01 0.381E-04 0.283E-05 -.207E-04
-.446E+02 0.511E+01 -.294E+02 0.467E+02 -.481E+01 0.318E+02 -.203E+01 -.320E+00 -.243E+01 0.434E-04 0.350E-04 0.222E-04
0.492E+02 -.850E+01 -.129E+02 -.517E+02 0.878E+01 0.128E+02 0.299E+01 0.539E-01 -.567E-01 -.266E-04 0.211E-04 0.340E-04
-.633E+01 -.191E+02 -.476E+02 0.737E+01 0.201E+02 0.499E+02 -.121E+01 -.796E+00 -.268E+01 -.162E-04 0.611E-04 0.260E-05
0.737E+01 -.181E+02 0.295E+02 -.744E+01 0.184E+02 -.298E+02 -.546E+00 -.511E+00 0.328E+01 0.106E-04 0.889E-05 0.693E-04
-.968E+01 -.281E+02 0.376E+02 0.904E+01 0.286E+02 -.384E+02 -.527E+00 -.124E+01 0.213E+01 0.202E-04 0.882E-05 0.845E-05
-.370E+02 -.317E+02 -.197E+02 0.394E+02 0.333E+02 0.221E+02 -.204E+01 -.162E+01 -.205E+01 -.473E-04 -.602E-05 0.116E-04
0.154E+02 -.213E+02 -.102E+02 -.154E+02 0.213E+02 0.104E+02 0.658E+00 0.616E+00 -.335E+01 0.187E-04 -.161E-04 0.591E-04
-----------------------------------------------------------------------------------------------
0.163E+02 -.491E+01 -.131E+02 0.160E-13 -.426E-13 -.480E-13 -.163E+02 0.490E+01 0.131E+02 -.537E-03 0.116E-02 0.529E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70377 2.24150 4.88320 -0.101336 -0.325475 -0.057610
5.62743 4.56659 3.87419 -0.672947 0.485688 0.644474
3.29659 3.59329 6.73139 -0.002469 -0.411176 -0.292348
3.48939 6.09271 5.54979 1.598746 -1.338057 -0.848190
3.33172 2.23631 5.77349 0.025324 0.825774 0.618412
6.03720 3.04380 4.41686 0.067941 0.465842 -0.180363
2.85672 5.17438 6.87506 0.785537 0.438902 -1.350838
5.04908 6.05350 4.37073 -1.033125 0.229946 0.587153
3.35557 1.11280 6.71571 -0.001371 -0.376574 0.061225
2.16711 2.23382 4.86728 -0.157700 -0.066114 -0.165126
6.63627 2.32914 3.26739 0.031934 -0.016292 -0.036554
6.98522 3.19237 5.55206 0.030256 -0.024321 0.053624
1.33753 5.18387 6.89474 0.486399 0.334948 -0.142931
3.44671 5.59891 8.19853 -0.168163 0.155800 -0.398122
3.35836 8.30047 4.09669 -0.617390 -0.162492 3.008025
5.25997 6.86969 2.98898 -1.161624 -0.760355 1.340072
5.96517 6.74182 5.28126 0.310656 -0.022973 0.393879
3.19704 8.16022 4.97324 0.579331 0.566929 -3.234782
-----------------------------------------------------------------------------------
total drift: 0.000330 -0.006535 0.007833
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3654141890 eV
energy without entropy= -89.3772864175 energy(sigma->0) = -89.36937160
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.987 0.005 4.227
2 1.241 2.941 0.005 4.187
3 1.237 2.966 0.005 4.207
4 1.248 2.836 0.003 4.087
5 0.675 0.960 0.304 1.938
6 0.674 0.958 0.303 1.935
7 0.669 0.904 0.267 1.839
8 0.669 0.826 0.204 1.699
9 0.155 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.148
14 0.149 0.001 0.000 0.149
15 0.137 0.001 0.000 0.137
16 0.135 0.000 0.000 0.136
17 0.154 0.001 0.000 0.155
18 0.131 0.001 0.000 0.132
--------------------------------------------------
tot 9.11 15.38 1.10 25.59
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 165.064
User time (sec): 164.224
System time (sec): 0.840
Elapsed time (sec): 165.418
Maximum memory used (kb): 891508.
Average memory used (kb): N/A
Minor page faults: 165157
Major page faults: 0
Voluntary context switches: 3607