./iterations/neb0_image02_iter85_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:26:31
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.237 0.478- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.375 0.664- 5 1.64 7 1.64
4 0.280 0.635 0.599- 18 0.96 7 1.65
5 0.330 0.243 0.566- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.594 0.332 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.265 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.531 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.324 0.121 0.651- 5 1.49
10 0.214 0.250 0.472- 5 1.49
11 0.665 0.261 0.322- 6 1.49
12 0.683 0.354 0.549- 6 1.49
13 0.120 0.496 0.737- 7 1.48
14 0.338 0.559 0.838- 7 1.49
15 0.390 0.681 0.356- 8 1.48
16 0.618 0.697 0.272- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.340 0.709 0.615- 4 0.96
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)
0.468165870 0.237204550 0.477722120
0.540438170 0.475558610 0.374841020
0.330558200 0.374980360 0.664081940
0.279850040 0.634539610 0.599352170
0.329581720 0.243355370 0.565840310
0.594408100 0.331850230 0.431451570
0.265391040 0.517193640 0.714833930
0.530973360 0.640010380 0.378693580
0.324271480 0.121277850 0.650772360
0.213560270 0.249729830 0.472498650
0.665383660 0.260538600 0.321998100
0.682991150 0.354097400 0.549334150
0.120319780 0.495810250 0.737173790
0.338493440 0.558650860 0.837528490
0.390422950 0.680922150 0.355978190
0.618126930 0.697253020 0.271966060
0.577486870 0.690971690 0.511911220
0.339663080 0.708573590 0.615080340
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)
0.46816587 0.23720455 0.47772212
0.54043817 0.47555861 0.37484102
0.33055820 0.37498036 0.66408194
0.27985004 0.63453961 0.59935217
0.32958172 0.24335537 0.56584031
0.59440810 0.33185023 0.43145157
0.26539104 0.51719364 0.71483393
0.53097336 0.64001038 0.37869358
0.32427148 0.12127785 0.65077236
0.21356027 0.24972983 0.47249865
0.66538366 0.26053860 0.32199810
0.68299115 0.35409740 0.54933415
0.12031978 0.49581025 0.73717379
0.33849344 0.55865086 0.83752849
0.39042295 0.68092215 0.35597819
0.61812693 0.69725302 0.27196606
0.57748687 0.69097169 0.51191122
0.33966308 0.70857359 0.61508034
position of ions in cartesian coordinates (Angst):
4.68165870 2.37204550 4.77722120
5.40438170 4.75558610 3.74841020
3.30558200 3.74980360 6.64081940
2.79850040 6.34539610 5.99352170
3.29581720 2.43355370 5.65840310
5.94408100 3.31850230 4.31451570
2.65391040 5.17193640 7.14833930
5.30973360 6.40010380 3.78693580
3.24271480 1.21277850 6.50772360
2.13560270 2.49729830 4.72498650
6.65383660 2.60538600 3.21998100
6.82991150 3.54097400 5.49334150
1.20319780 4.95810250 7.37173790
3.38493440 5.58650860 8.37528490
3.90422950 6.80922150 3.55978190
6.18126930 6.97253020 2.71966060
5.77486870 6.90971690 5.11911220
3.39663080 7.08573590 6.15080340
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4063 (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) : 0.3681445E+03 (-0.1429691E+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 = 907.64117133
-Hartree energ DENC = -2701.66650386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92204173
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00352633
eigenvalues EBANDS = -270.47353991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.14446096 eV
energy without entropy = 368.14798729 energy(sigma->0) = 368.14563640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3634478E+03 (-0.3487132E+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 = 907.64117133
-Hartree energ DENC = -2701.66650386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92204173
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00492663
eigenvalues EBANDS = -633.92983917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.69661465 eV
energy without entropy = 4.69168802 energy(sigma->0) = 4.69497244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003097E+03 (-0.9997776E+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 = 907.64117133
-Hartree energ DENC = -2701.66650386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92204173
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01780502
eigenvalues EBANDS = -734.25238083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61304862 eV
energy without entropy = -95.63085363 energy(sigma->0) = -95.61898362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4574237E+01 (-0.4563406E+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 = 907.64117133
-Hartree energ DENC = -2701.66650386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92204173
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02395093
eigenvalues EBANDS = -738.83276328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18728516 eV
energy without entropy = -100.21123609 energy(sigma->0) = -100.19526880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8961987E-01 (-0.8957638E-01)
number of electron 49.9999989 magnetization
augmentation part 2.6734102 magnetization
Broyden mixing:
rms(total) = 0.22233E+01 rms(broyden)= 0.22222E+01
rms(prec ) = 0.27339E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2701.66650386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92204173
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02351647
eigenvalues EBANDS = -738.92194868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27690503 eV
energy without entropy = -100.30042149 energy(sigma->0) = -100.28474385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8615514E+01 (-0.3097148E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1123397 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2804.76250152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66801142
PAW double counting = 3105.58788045 -3044.00360934
entropy T*S EENTRO = 0.01986817
eigenvalues EBANDS = -632.44736226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66139057 eV
energy without entropy = -91.68125874 energy(sigma->0) = -91.66801329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8239978E+00 (-0.1830846E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0242420 magnetization
Broyden mixing:
rms(total) = 0.48342E+00 rms(broyden)= 0.48336E+00
rms(prec ) = 0.59112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1411 1.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2831.22352663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76352380
PAW double counting = 4736.23812784 -4674.77136657
entropy T*S EENTRO = 0.01860411
eigenvalues EBANDS = -607.13907783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83739275 eV
energy without entropy = -90.85599686 energy(sigma->0) = -90.84359412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3876960E+00 (-0.5592376E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0473932 magnetization
Broyden mixing:
rms(total) = 0.16885E+00 rms(broyden)= 0.16883E+00
rms(prec ) = 0.23135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2029 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2846.33059301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99747578
PAW double counting = 5443.97207862 -5382.50815236
entropy T*S EENTRO = 0.01773989
eigenvalues EBANDS = -592.87456822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44969678 eV
energy without entropy = -90.46743667 energy(sigma->0) = -90.45561007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9047195E-01 (-0.1392666E-01)
number of electron 49.9999992 magnetization
augmentation part 2.0509068 magnetization
Broyden mixing:
rms(total) = 0.43302E-01 rms(broyden)= 0.43278E-01
rms(prec ) = 0.87314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.3729 1.1081 1.1081 1.4767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2862.64736288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03778711
PAW double counting = 5752.36771347 -5690.96019523
entropy T*S EENTRO = 0.01750677
eigenvalues EBANDS = -577.45099659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35922483 eV
energy without entropy = -90.37673160 energy(sigma->0) = -90.36506042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6445754E-02 (-0.4839663E-02)
number of electron 49.9999992 magnetization
augmentation part 2.0398684 magnetization
Broyden mixing:
rms(total) = 0.32471E-01 rms(broyden)= 0.32458E-01
rms(prec ) = 0.55356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.2906 2.2906 0.9099 1.1185 1.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2871.68804928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41299778
PAW double counting = 5786.88848899 -5725.49543533
entropy T*S EENTRO = 0.01698825
eigenvalues EBANDS = -568.76409201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35277908 eV
energy without entropy = -90.36976733 energy(sigma->0) = -90.35844183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3688703E-02 (-0.7447414E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0422202 magnetization
Broyden mixing:
rms(total) = 0.14471E-01 rms(broyden)= 0.14470E-01
rms(prec ) = 0.33227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
2.6962 1.9359 1.0280 1.1901 1.2353 1.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2872.81425478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36495997
PAW double counting = 5733.72767142 -5672.30118207
entropy T*S EENTRO = 0.01691156
eigenvalues EBANDS = -567.62689641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35646778 eV
energy without entropy = -90.37337934 energy(sigma->0) = -90.36210497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3432588E-02 (-0.7324692E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0465038 magnetization
Broyden mixing:
rms(total) = 0.13309E-01 rms(broyden)= 0.13299E-01
rms(prec ) = 0.23651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
2.6932 2.5878 0.9527 1.1386 1.1386 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2875.30160724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43599691
PAW double counting = 5731.96252527 -5670.52259169
entropy T*S EENTRO = 0.01696209
eigenvalues EBANDS = -565.22750822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35990037 eV
energy without entropy = -90.37686246 energy(sigma->0) = -90.36555440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2642391E-02 (-0.1518234E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0454515 magnetization
Broyden mixing:
rms(total) = 0.79085E-02 rms(broyden)= 0.79073E-02
rms(prec ) = 0.15233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6695
3.4179 2.4981 2.1593 0.9345 1.0941 1.0941 1.0790 1.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2876.10159688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41765264
PAW double counting = 5712.47688340 -5651.03342615
entropy T*S EENTRO = 0.01678820
eigenvalues EBANDS = -564.41516648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36254276 eV
energy without entropy = -90.37933096 energy(sigma->0) = -90.36813882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3137280E-02 (-0.1425775E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0439841 magnetization
Broyden mixing:
rms(total) = 0.58077E-02 rms(broyden)= 0.58047E-02
rms(prec ) = 0.93106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
4.3825 2.4293 2.4293 1.1409 1.1409 1.0522 0.8800 0.9942 0.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2877.65198255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45754024
PAW double counting = 5724.75925925 -5663.31647131
entropy T*S EENTRO = 0.01664913
eigenvalues EBANDS = -562.90699733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36568004 eV
energy without entropy = -90.38232917 energy(sigma->0) = -90.37122975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2302596E-02 (-0.3831995E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0430481 magnetization
Broyden mixing:
rms(total) = 0.44226E-02 rms(broyden)= 0.44215E-02
rms(prec ) = 0.65674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7846
5.2355 2.6882 2.2872 1.4767 1.0676 1.0676 1.0883 1.0883 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2878.16250978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46996577
PAW double counting = 5729.12444523 -5667.68465580
entropy T*S EENTRO = 0.01666064
eigenvalues EBANDS = -562.40821122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36798263 eV
energy without entropy = -90.38464327 energy(sigma->0) = -90.37353618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1434655E-02 (-0.6823353E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0448863 magnetization
Broyden mixing:
rms(total) = 0.33045E-02 rms(broyden)= 0.33006E-02
rms(prec ) = 0.46625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
5.9123 2.9761 2.6318 1.8372 1.0336 1.0336 1.1521 1.1521 1.1956 0.9159
0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2878.06096150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45335032
PAW double counting = 5722.62494514 -5661.18095574
entropy T*S EENTRO = 0.01668701
eigenvalues EBANDS = -562.49880504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36941729 eV
energy without entropy = -90.38610430 energy(sigma->0) = -90.37497963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) :-0.8878726E-03 (-0.1649294E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0448783 magnetization
Broyden mixing:
rms(total) = 0.20354E-02 rms(broyden)= 0.20350E-02
rms(prec ) = 0.25993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
6.3876 3.0423 2.5086 2.0603 1.0251 1.0251 1.1394 1.1394 1.0875 0.9501
0.9501 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2878.14628925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45412775
PAW double counting = 5725.30026285 -5663.85682340
entropy T*S EENTRO = 0.01663731
eigenvalues EBANDS = -562.41454294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37030516 eV
energy without entropy = -90.38694247 energy(sigma->0) = -90.37585093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1496703E-03 (-0.4417584E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0446616 magnetization
Broyden mixing:
rms(total) = 0.10465E-02 rms(broyden)= 0.10460E-02
rms(prec ) = 0.14242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8907
6.6494 3.2295 2.4344 2.4344 1.5010 1.0336 1.0336 1.1520 1.1520 1.0814
1.0814 0.8984 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2878.12297074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45275492
PAW double counting = 5725.36697994 -5663.92355146
entropy T*S EENTRO = 0.01663725
eigenvalues EBANDS = -562.43662726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37045483 eV
energy without entropy = -90.38709208 energy(sigma->0) = -90.37600058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.2073018E-03 (-0.3474115E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0443756 magnetization
Broyden mixing:
rms(total) = 0.35351E-03 rms(broyden)= 0.35255E-03
rms(prec ) = 0.55076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
7.3536 4.0757 2.6491 2.2810 1.6983 1.0210 1.0210 1.1077 1.1077 1.0735
1.0735 0.9574 0.8542 0.8542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2878.12226180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45294636
PAW double counting = 5726.60192954 -5665.15873084
entropy T*S EENTRO = 0.01662543
eigenvalues EBANDS = -562.43749334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37066213 eV
energy without entropy = -90.38728757 energy(sigma->0) = -90.37620395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4524612E-04 (-0.4038383E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0443172 magnetization
Broyden mixing:
rms(total) = 0.45497E-03 rms(broyden)= 0.45488E-03
rms(prec ) = 0.59072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
7.5088 4.0861 2.6308 2.1325 2.1325 1.2098 1.2098 1.0671 1.0671 1.1882
1.1882 0.9555 0.9555 0.9685 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2878.12244303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45312424
PAW double counting = 5726.88752282 -5665.44445663
entropy T*S EENTRO = 0.01662544
eigenvalues EBANDS = -562.43740276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37070738 eV
energy without entropy = -90.38733282 energy(sigma->0) = -90.37624919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4656497E-04 (-0.6081095E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0442796 magnetization
Broyden mixing:
rms(total) = 0.37611E-03 rms(broyden)= 0.37601E-03
rms(prec ) = 0.48018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
7.7804 4.6156 2.7488 2.7488 2.1221 1.6831 1.0410 1.0410 1.1476 1.1476
1.1085 1.1085 0.9289 0.9289 0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2878.12087398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45338966
PAW double counting = 5726.32292679 -5664.87998800
entropy T*S EENTRO = 0.01663025
eigenvalues EBANDS = -562.43916118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37075395 eV
energy without entropy = -90.38738419 energy(sigma->0) = -90.37629736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1545956E-04 (-0.4045216E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0443568 magnetization
Broyden mixing:
rms(total) = 0.26545E-03 rms(broyden)= 0.26536E-03
rms(prec ) = 0.33090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9440
7.7950 4.6719 2.8108 2.8108 2.1336 1.8392 1.0687 1.0687 1.0815 1.0815
1.0952 1.0952 0.9689 0.9689 0.9009 0.9009 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2878.10176270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45236281
PAW double counting = 5725.73848276 -5664.29533480
entropy T*S EENTRO = 0.01663122
eigenvalues EBANDS = -562.45747122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37076940 eV
energy without entropy = -90.38740062 energy(sigma->0) = -90.37631314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1599156E-05 (-0.2326866E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0443568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.64117133
-Hartree energ DENC = -2878.09977144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45220675
PAW double counting = 5725.68149566 -5664.23830734
entropy T*S EENTRO = 0.01663010
eigenvalues EBANDS = -562.45934726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37077100 eV
energy without entropy = -90.38740111 energy(sigma->0) = -90.37631437
--------------------------------------------------------------------------------------------------------
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 -79.6312 2 -79.6405 3 -79.6723 4 -79.6777 5 -93.1166
6 -93.0580 7 -93.0195 8 -92.7122 9 -39.6702 10 -39.6328
11 -39.6097 12 -39.5743 13 -39.6071 14 -39.6965 15 -39.6346
16 -39.6260 17 -39.7272 18 -44.0976
E-fermi : -5.7404 XC(G=0): -2.6469 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2504 2.00000
2 -24.0131 2.00000
3 -23.6482 2.00000
4 -23.3173 2.00000
5 -14.0457 2.00000
6 -13.4287 2.00000
7 -12.5823 2.00000
8 -11.5520 2.00000
9 -10.4969 2.00000
10 -9.8559 2.00000
11 -9.4333 2.00000
12 -9.3417 2.00000
13 -8.9359 2.00000
14 -8.5918 2.00000
15 -8.4998 2.00000
16 -8.1993 2.00000
17 -7.8305 2.00000
18 -7.5873 2.00000
19 -7.1028 2.00000
20 -6.9010 2.00000
21 -6.8146 2.00000
22 -6.4380 2.00001
23 -6.3108 2.00042
24 -6.1393 2.01629
25 -5.9020 1.98416
26 -0.0069 0.00000
27 0.0780 0.00000
28 0.5938 0.00000
29 0.6382 0.00000
30 0.7119 0.00000
31 1.1799 0.00000
32 1.3751 0.00000
33 1.5404 0.00000
34 1.5853 0.00000
35 1.7781 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2510 2.00000
2 -24.0136 2.00000
3 -23.6486 2.00000
4 -23.3179 2.00000
5 -14.0459 2.00000
6 -13.4289 2.00000
7 -12.5828 2.00000
8 -11.5525 2.00000
9 -10.4963 2.00000
10 -9.8562 2.00000
11 -9.4349 2.00000
12 -9.3427 2.00000
13 -8.9359 2.00000
14 -8.5922 2.00000
15 -8.4994 2.00000
16 -8.1994 2.00000
17 -7.8315 2.00000
18 -7.5877 2.00000
19 -7.1052 2.00000
20 -6.9024 2.00000
21 -6.8159 2.00000
22 -6.4394 2.00001
23 -6.3124 2.00040
24 -6.1347 2.01751
25 -5.9064 1.99462
26 0.0566 0.00000
27 0.1655 0.00000
28 0.5288 0.00000
29 0.6975 0.00000
30 0.7471 0.00000
31 0.9553 0.00000
32 1.3111 0.00000
33 1.4664 0.00000
34 1.6475 0.00000
35 1.7646 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2510 2.00000
2 -24.0136 2.00000
3 -23.6485 2.00000
4 -23.3179 2.00000
5 -14.0452 2.00000
6 -13.4287 2.00000
7 -12.5848 2.00000
8 -11.5527 2.00000
9 -10.4935 2.00000
10 -9.8555 2.00000
11 -9.4330 2.00000
12 -9.3467 2.00000
13 -8.9354 2.00000
14 -8.5918 2.00000
15 -8.5037 2.00000
16 -8.2009 2.00000
17 -7.8330 2.00000
18 -7.5866 2.00000
19 -7.1035 2.00000
20 -6.8998 2.00000
21 -6.8115 2.00000
22 -6.4440 2.00001
23 -6.3097 2.00043
24 -6.1394 2.01626
25 -5.8965 1.96983
26 -0.0129 0.00000
27 0.1162 0.00000
28 0.5099 0.00000
29 0.6475 0.00000
30 0.9843 0.00000
31 1.0046 0.00000
32 1.1088 0.00000
33 1.5509 0.00000
34 1.6033 0.00000
35 1.6654 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2511 2.00000
2 -24.0136 2.00000
3 -23.6485 2.00000
4 -23.3178 2.00000
5 -14.0460 2.00000
6 -13.4288 2.00000
7 -12.5828 2.00000
8 -11.5527 2.00000
9 -10.4967 2.00000
10 -9.8567 2.00000
11 -9.4347 2.00000
12 -9.3416 2.00000
13 -8.9360 2.00000
14 -8.5917 2.00000
15 -8.5002 2.00000
16 -8.1997 2.00000
17 -7.8317 2.00000
18 -7.5882 2.00000
19 -7.1053 2.00000
20 -6.8990 2.00000
21 -6.8157 2.00000
22 -6.4396 2.00001
23 -6.3117 2.00041
24 -6.1399 2.01612
25 -5.9033 1.98738
26 0.0646 0.00000
27 0.1542 0.00000
28 0.5054 0.00000
29 0.6883 0.00000
30 0.7182 0.00000
31 1.0651 0.00000
32 1.2513 0.00000
33 1.4819 0.00000
34 1.6376 0.00000
35 1.6935 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2509 2.00000
2 -24.0136 2.00000
3 -23.6486 2.00000
4 -23.3178 2.00000
5 -14.0452 2.00000
6 -13.4287 2.00000
7 -12.5849 2.00000
8 -11.5525 2.00000
9 -10.4927 2.00000
10 -9.8554 2.00000
11 -9.4342 2.00000
12 -9.3472 2.00000
13 -8.9348 2.00000
14 -8.5917 2.00000
15 -8.5030 2.00000
16 -8.2004 2.00000
17 -7.8334 2.00000
18 -7.5863 2.00000
19 -7.1047 2.00000
20 -6.9008 2.00000
21 -6.8118 2.00000
22 -6.4445 2.00001
23 -6.3107 2.00042
24 -6.1338 2.01776
25 -5.9004 1.98008
26 0.0250 0.00000
27 0.1872 0.00000
28 0.5818 0.00000
29 0.6647 0.00000
30 0.8351 0.00000
31 1.0727 0.00000
32 1.1875 0.00000
33 1.3309 0.00000
34 1.5176 0.00000
35 1.6239 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2508 2.00000
2 -24.0136 2.00000
3 -23.6485 2.00000
4 -23.3180 2.00000
5 -14.0453 2.00000
6 -13.4285 2.00000
7 -12.5849 2.00000
8 -11.5529 2.00000
9 -10.4930 2.00000
10 -9.8560 2.00000
11 -9.4340 2.00000
12 -9.3462 2.00000
13 -8.9349 2.00000
14 -8.5911 2.00000
15 -8.5038 2.00000
16 -8.2007 2.00000
17 -7.8335 2.00000
18 -7.5867 2.00000
19 -7.1048 2.00000
20 -6.8973 2.00000
21 -6.8116 2.00000
22 -6.4449 2.00001
23 -6.3101 2.00042
24 -6.1392 2.01630
25 -5.8967 1.97034
26 0.0522 0.00000
27 0.1674 0.00000
28 0.4897 0.00000
29 0.6943 0.00000
30 0.8296 0.00000
31 1.0376 0.00000
32 1.1983 0.00000
33 1.4269 0.00000
34 1.5262 0.00000
35 1.6867 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2510 2.00000
2 -24.0135 2.00000
3 -23.6484 2.00000
4 -23.3179 2.00000
5 -14.0459 2.00000
6 -13.4288 2.00000
7 -12.5830 2.00000
8 -11.5526 2.00000
9 -10.4958 2.00000
10 -9.8565 2.00000
11 -9.4358 2.00000
12 -9.3421 2.00000
13 -8.9354 2.00000
14 -8.5916 2.00000
15 -8.4992 2.00000
16 -8.1993 2.00000
17 -7.8323 2.00000
18 -7.5880 2.00000
19 -7.1069 2.00000
20 -6.8998 2.00000
21 -6.8159 2.00000
22 -6.4403 2.00001
23 -6.3126 2.00040
24 -6.1344 2.01759
25 -5.9068 1.99549
26 0.0793 0.00000
27 0.2481 0.00000
28 0.5861 0.00000
29 0.6508 0.00000
30 0.8394 0.00000
31 0.9698 0.00000
32 1.2232 0.00000
33 1.3395 0.00000
34 1.4853 0.00000
35 1.6714 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2506 2.00000
2 -24.0131 2.00000
3 -23.6481 2.00000
4 -23.3175 2.00000
5 -14.0451 2.00000
6 -13.4284 2.00000
7 -12.5847 2.00000
8 -11.5523 2.00000
9 -10.4920 2.00000
10 -9.8556 2.00000
11 -9.4348 2.00000
12 -9.3464 2.00000
13 -8.9340 2.00000
14 -8.5906 2.00000
15 -8.5025 2.00000
16 -8.1999 2.00000
17 -7.8337 2.00000
18 -7.5859 2.00000
19 -7.1059 2.00000
20 -6.8979 2.00000
21 -6.8110 2.00000
22 -6.4451 2.00001
23 -6.3104 2.00042
24 -6.1332 2.01793
25 -5.9000 1.97896
26 0.0765 0.00000
27 0.2306 0.00000
28 0.5785 0.00000
29 0.6100 0.00000
30 0.9365 0.00000
31 1.1268 0.00000
32 1.1835 0.00000
33 1.3315 0.00000
34 1.4953 0.00000
35 1.6391 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 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.748 20.550 0.060 0.025 -0.008 -0.076 -0.032 0.010
-0.047 0.060 -10.241 0.013 -0.037 12.650 -0.017 0.050
-0.020 0.025 0.013 -10.242 0.062 -0.017 12.650 -0.083
0.006 -0.008 -0.037 0.062 -10.330 0.050 -0.083 12.767
0.059 -0.076 12.650 -0.017 0.050 -15.543 0.023 -0.067
0.025 -0.032 -0.017 12.650 -0.083 0.023 -15.543 0.111
-0.008 0.010 0.050 -0.083 12.767 -0.067 0.111 -15.701
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.165 0.069 -0.021 0.067 0.028 -0.009
0.571 0.140 0.154 0.065 -0.020 0.031 0.013 -0.004
0.165 0.154 2.275 -0.026 0.074 0.285 -0.018 0.051
0.069 0.065 -0.026 2.288 -0.121 -0.018 0.287 -0.085
-0.021 -0.020 0.074 -0.121 2.450 0.051 -0.085 0.406
0.067 0.031 0.285 -0.018 0.051 0.040 -0.005 0.015
0.028 0.013 -0.018 0.287 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.051 -0.085 0.406 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.62482 1068.57569 -129.31181 -49.35284 -51.08834 -589.92509
Hartree 729.62056 1460.88709 687.61326 -58.21654 -34.81030 -435.00814
E(xc) -204.36505 -203.41460 -204.47794 0.11203 0.01041 -0.26130
Local -1283.20648 -3074.08353 -1154.14762 117.08013 86.87448 1016.80187
n-local 17.17732 16.41045 15.68923 0.36268 -0.53348 -0.25448
augment 7.53171 6.02520 8.24531 -0.68683 -0.01734 0.23523
Kinetic 754.73242 715.05772 766.10133 -9.07149 -0.59954 8.14627
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6012969 -3.0089199 -2.7551801 0.2271244 -0.1641044 -0.2656387
in kB -4.1677390 -4.8208233 -4.4142871 0.3638936 -0.2629243 -0.4256002
external PRESSURE = -4.4676165 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.189E+03 0.601E+02 0.403E+02 -.208E+03 -.683E+02 -.258E+01 0.193E+02 0.821E+01 -.134E-03 -.207E-03 0.364E-03
-.484E+02 -.424E+02 0.135E+03 0.394E+02 0.384E+02 -.147E+03 0.899E+01 0.405E+01 0.123E+02 0.595E-03 0.398E-03 0.273E-03
0.191E+02 0.533E+02 -.141E+03 -.630E+01 -.552E+02 0.151E+03 -.128E+02 0.194E+01 -.966E+01 -.473E-03 -.337E-03 -.539E-05
0.104E+03 -.141E+03 0.430E+02 -.127E+03 0.133E+03 -.721E+02 0.227E+02 0.770E+01 0.291E+02 -.499E-03 0.438E-03 -.699E-04
0.114E+03 0.135E+03 -.641E+01 -.117E+03 -.138E+03 0.606E+01 0.269E+01 0.221E+01 0.341E+00 -.663E-03 -.643E-03 0.111E-03
-.165E+03 0.619E+02 0.266E+02 0.169E+03 -.626E+02 -.261E+02 -.357E+01 0.720E+00 -.490E+00 0.969E-03 -.760E-03 0.309E-03
0.848E+02 -.378E+02 -.148E+03 -.864E+02 0.395E+02 0.150E+03 0.169E+01 -.180E+01 -.294E+01 -.339E-03 0.921E-03 -.134E-03
-.325E+02 -.144E+03 0.475E+02 0.319E+02 0.148E+03 -.477E+02 0.664E+00 -.365E+01 0.219E+00 -.765E-04 0.135E-02 0.784E-04
0.107E+02 0.424E+02 -.265E+02 -.108E+02 -.450E+02 0.283E+02 0.112E+00 0.259E+01 -.182E+01 -.611E-04 -.579E-04 -.348E-05
0.446E+02 0.141E+02 0.277E+02 -.470E+02 -.140E+02 -.297E+02 0.245E+01 -.130E+00 0.199E+01 -.283E-04 -.556E-04 0.680E-04
-.332E+02 0.256E+02 0.347E+02 0.347E+02 -.272E+02 -.370E+02 -.152E+01 0.153E+01 0.235E+01 0.722E-04 -.754E-04 -.172E-05
-.432E+02 0.171E+01 -.305E+02 0.451E+02 -.122E+01 0.329E+02 -.186E+01 -.453E+00 -.249E+01 0.833E-04 -.358E-04 0.319E-04
0.486E+02 0.998E+00 -.204E+02 -.518E+02 -.145E+01 0.209E+02 0.314E+01 0.447E+00 -.477E+00 -.215E-04 0.257E-04 0.933E-05
-.118E+02 -.158E+02 -.468E+02 0.133E+02 0.166E+02 0.495E+02 -.155E+01 -.864E+00 -.262E+01 -.227E-04 0.604E-04 0.397E-04
0.281E+02 -.260E+02 0.239E+02 -.312E+02 0.269E+02 -.244E+02 0.306E+01 -.847E+00 0.460E+00 0.475E-04 0.861E-04 0.359E-04
-.247E+02 -.250E+02 0.307E+02 0.266E+02 0.262E+02 -.329E+02 -.181E+01 -.120E+01 0.223E+01 -.262E-04 0.781E-04 0.212E-04
-.248E+02 -.286E+02 -.245E+02 0.257E+02 0.296E+02 0.271E+02 -.976E+00 -.102E+01 -.266E+01 -.353E-04 0.726E-04 -.331E-04
-.462E+02 -.872E+02 -.183E+02 0.516E+02 0.940E+02 0.195E+02 -.517E+01 -.662E+01 -.117E+01 -.339E-03 -.313E-03 -.751E-04
-----------------------------------------------------------------------------------------------
-.137E+02 -.240E+02 -.329E+02 -.107E-12 0.142E-13 0.103E-12 0.137E+02 0.239E+02 0.329E+02 -.953E-03 0.945E-03 0.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68166 2.37205 4.77722 -0.035796 0.003081 0.006903
5.40438 4.75559 3.74841 0.026901 0.033187 -0.046422
3.30558 3.74980 6.64082 0.007225 0.019834 0.004059
2.79850 6.34540 5.99352 -0.227573 -0.157595 -0.010621
3.29582 2.43355 5.65840 -0.001989 0.023958 -0.003763
5.94408 3.31850 4.31452 0.034671 -0.024061 0.028645
2.65391 5.17194 7.14834 0.003866 -0.083006 -0.011132
5.30973 6.40010 3.78694 0.101188 -0.046476 -0.008494
3.24271 1.21278 6.50772 0.011252 0.004420 -0.010652
2.13560 2.49730 4.72499 0.003415 0.006849 0.015619
6.65384 2.60539 3.21998 -0.031434 0.005666 0.012147
6.82991 3.54097 5.49334 0.018549 0.038161 -0.012713
1.20320 4.95810 7.37174 -0.053468 -0.005596 0.033172
3.38493 5.58651 8.37528 -0.002219 -0.011850 0.058736
3.90423 6.80922 3.55978 -0.058130 0.057794 -0.074221
6.18127 6.97253 2.71966 0.031692 -0.013688 0.012789
5.77487 6.90972 5.11911 -0.019109 0.006703 -0.040644
3.39663 7.08574 6.15080 0.190961 0.142618 0.046591
-----------------------------------------------------------------------------------
total drift: 0.000964 -0.014307 -0.004928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3707710041 eV
energy without entropy= -90.3874011090 energy(sigma->0) = -90.37631437
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.214
2 1.232 2.980 0.005 4.216
3 1.234 2.977 0.005 4.216
4 1.244 2.952 0.010 4.207
5 0.671 0.956 0.306 1.933
6 0.671 0.958 0.309 1.938
7 0.674 0.963 0.301 1.938
8 0.687 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.102
User time (sec): 159.282
System time (sec): 0.820
Elapsed time (sec): 160.329
Maximum memory used (kb): 889696.
Average memory used (kb): N/A
Minor page faults: 148181
Major page faults: 0
Voluntary context switches: 3649