iterations/neb0_image04_iter290_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 10:02:23
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 0.261 0.491- 6 1.63 5 1.65
2 0.565 0.505 0.440- 6 1.63 8 1.65
3 0.280 0.354 0.666- 5 1.64 7 1.64
4 0.202 0.575 0.549- 18 0.97 7 1.65
5 0.326 0.232 0.566- 9 1.50 10 1.51 3 1.64 1 1.65
6 0.603 0.346 0.451- 11 1.49 12 1.49 1 1.63 2 1.63
7 0.232 0.508 0.697- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.591 0.664 0.406- 16 1.50 17 1.50 15 1.50 2 1.65
9 0.344 0.111 0.652- 5 1.50
10 0.224 0.210 0.458- 5 1.51
11 0.651 0.298 0.319- 6 1.49
12 0.705 0.327 0.558- 6 1.49
13 0.109 0.500 0.781- 7 1.49
14 0.342 0.578 0.768- 7 1.49
15 0.474 0.743 0.455- 8 1.50
16 0.604 0.683 0.258- 8 1.50
17 0.714 0.711 0.475- 8 1.50
18 0.173 0.667 0.542- 4 0.97
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)
0.470026470 0.260584100 0.490946740
0.565054700 0.504857700 0.439786600
0.280379670 0.353846960 0.666362390
0.201633190 0.575297600 0.549022140
0.326495130 0.232071630 0.566239160
0.602878410 0.346285000 0.450696880
0.231598610 0.507753610 0.696656620
0.590532460 0.663980470 0.405521040
0.344240280 0.110799490 0.652425000
0.224304210 0.209799110 0.457582420
0.651036460 0.297558660 0.318753490
0.705217040 0.326990220 0.557527790
0.109248580 0.500118870 0.781058120
0.342309910 0.577813420 0.768138170
0.473552570 0.743421160 0.455106160
0.604150010 0.682951820 0.257841850
0.714393290 0.710986490 0.475249980
0.173034930 0.667401400 0.542143810
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)
0.47002647 0.26058410 0.49094674
0.56505470 0.50485770 0.43978660
0.28037967 0.35384696 0.66636239
0.20163319 0.57529760 0.54902214
0.32649513 0.23207163 0.56623916
0.60287841 0.34628500 0.45069688
0.23159861 0.50775361 0.69665662
0.59053246 0.66398047 0.40552104
0.34424028 0.11079949 0.65242500
0.22430421 0.20979911 0.45758242
0.65103646 0.29755866 0.31875349
0.70521704 0.32699022 0.55752779
0.10924858 0.50011887 0.78105812
0.34230991 0.57781342 0.76813817
0.47355257 0.74342116 0.45510616
0.60415001 0.68295182 0.25784185
0.71439329 0.71098649 0.47524998
0.17303493 0.66740140 0.54214381
position of ions in cartesian coordinates (Angst):
4.70026470 2.60584100 4.90946740
5.65054700 5.04857700 4.39786600
2.80379670 3.53846960 6.66362390
2.01633190 5.75297600 5.49022140
3.26495130 2.32071630 5.66239160
6.02878410 3.46285000 4.50696880
2.31598610 5.07753610 6.96656620
5.90532460 6.63980470 4.05521040
3.44240280 1.10799490 6.52425000
2.24304210 2.09799110 4.57582420
6.51036460 2.97558660 3.18753490
7.05217040 3.26990220 5.57527790
1.09248580 5.00118870 7.81058120
3.42309910 5.77813420 7.68138170
4.73552570 7.43421160 4.55106160
6.04150010 6.82951820 2.57841850
7.14393290 7.10986490 4.75249980
1.73034930 6.67401400 5.42143810
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3649941E+03 (-0.1430206E+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 = 843.56418070
-Hartree energ DENC = -2638.45422171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71087151
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00234211
eigenvalues EBANDS = -272.55390384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.99408677 eV
energy without entropy = 364.99174466 energy(sigma->0) = 364.99330606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3648499E+03 (-0.3541959E+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 = 843.56418070
-Hartree energ DENC = -2638.45422171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71087151
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00308056
eigenvalues EBANDS = -637.40450966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.14421940 eV
energy without entropy = 0.14113885 energy(sigma->0) = 0.14319255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9614061E+02 (-0.9584581E+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 = 843.56418070
-Hartree energ DENC = -2638.45422171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71087151
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02051167
eigenvalues EBANDS = -733.56254641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99638624 eV
energy without entropy = -96.01689791 energy(sigma->0) = -96.00322346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4313784E+01 (-0.4306146E+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 = 843.56418070
-Hartree energ DENC = -2638.45422171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71087151
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02703848
eigenvalues EBANDS = -737.88285757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31017059 eV
energy without entropy = -100.33720907 energy(sigma->0) = -100.31918342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8507292E-01 (-0.8504722E-01)
number of electron 50.0000071 magnetization
augmentation part 2.6886328 magnetization
Broyden mixing:
rms(total) = 0.22275E+01 rms(broyden)= 0.22263E+01
rms(prec ) = 0.27422E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2638.45422171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71087151
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02667038
eigenvalues EBANDS = -737.96756238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39524350 eV
energy without entropy = -100.42191388 energy(sigma->0) = -100.40413363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8732220E+01 (-0.3159873E+01)
number of electron 50.0000060 magnetization
augmentation part 2.1243014 magnetization
Broyden mixing:
rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2742.84887937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.49549991
PAW double counting = 3104.90020093 -3043.33243319
entropy T*S EENTRO = 0.02546753
eigenvalues EBANDS = -630.10221105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66302333 eV
energy without entropy = -91.68849086 energy(sigma->0) = -91.67151251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8293658E+00 (-0.1822888E+00)
number of electron 50.0000060 magnetization
augmentation part 2.0377497 magnetization
Broyden mixing:
rms(total) = 0.48440E+00 rms(broyden)= 0.48430E+00
rms(prec ) = 0.59512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
1.1297 1.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2769.26667066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58608113
PAW double counting = 4719.46645653 -4658.01801777
entropy T*S EENTRO = 0.02596046
eigenvalues EBANDS = -604.82679913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83365755 eV
energy without entropy = -90.85961801 energy(sigma->0) = -90.84231104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4057634E+00 (-0.5337720E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0572146 magnetization
Broyden mixing:
rms(total) = 0.17954E+00 rms(broyden)= 0.17952E+00
rms(prec ) = 0.24567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
2.1391 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2784.70371329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83771202
PAW double counting = 5416.37627547 -5354.93483245
entropy T*S EENTRO = 0.02459945
eigenvalues EBANDS = -590.22726726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42789416 eV
energy without entropy = -90.45249362 energy(sigma->0) = -90.43609398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9294840E-01 (-0.1573459E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0656255 magnetization
Broyden mixing:
rms(total) = 0.54598E-01 rms(broyden)= 0.54533E-01
rms(prec ) = 0.10495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
2.2631 1.1313 1.1313 0.8427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2799.60914678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80255242
PAW double counting = 5730.70797207 -5669.31688434
entropy T*S EENTRO = 0.02628059
eigenvalues EBANDS = -576.14505163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33494577 eV
energy without entropy = -90.36122636 energy(sigma->0) = -90.34370597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1255279E-01 (-0.3409783E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0575750 magnetization
Broyden mixing:
rms(total) = 0.33564E-01 rms(broyden)= 0.33554E-01
rms(prec ) = 0.69533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
2.1814 1.7825 1.0561 1.0561 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2805.78165535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09378783
PAW double counting = 5770.08306754 -5708.71077079
entropy T*S EENTRO = 0.02496485
eigenvalues EBANDS = -570.23111896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32239298 eV
energy without entropy = -90.34735783 energy(sigma->0) = -90.33071460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1743764E-02 (-0.1159534E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0528910 magnetization
Broyden mixing:
rms(total) = 0.21640E-01 rms(broyden)= 0.21619E-01
rms(prec ) = 0.46755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
2.3625 2.3625 1.0667 1.0667 0.8390 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2810.38709978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22116349
PAW double counting = 5742.04753067 -5680.65653202
entropy T*S EENTRO = 0.02449673
eigenvalues EBANDS = -565.77302773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32413675 eV
energy without entropy = -90.34863348 energy(sigma->0) = -90.33230232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2806452E-02 (-0.2824882E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0549457 magnetization
Broyden mixing:
rms(total) = 0.13591E-01 rms(broyden)= 0.13554E-01
rms(prec ) = 0.30069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
2.5181 2.5181 1.1835 1.1835 0.9921 0.7544 0.7544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2813.05833531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27630510
PAW double counting = 5712.63059729 -5651.21817619
entropy T*S EENTRO = 0.02531491
eigenvalues EBANDS = -563.18198090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32694320 eV
energy without entropy = -90.35225810 energy(sigma->0) = -90.33538150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3150545E-02 (-0.2366196E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0570107 magnetization
Broyden mixing:
rms(total) = 0.11179E-01 rms(broyden)= 0.11166E-01
rms(prec ) = 0.20900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
2.8980 2.4156 1.3337 1.1279 1.1279 0.9789 0.7420 0.7420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2814.41986669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28971018
PAW double counting = 5698.85592410 -5637.43034694
entropy T*S EENTRO = 0.02470496
eigenvalues EBANDS = -561.84955125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33009374 eV
energy without entropy = -90.35479870 energy(sigma->0) = -90.33832873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2858657E-02 (-0.1608498E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0555683 magnetization
Broyden mixing:
rms(total) = 0.51167E-02 rms(broyden)= 0.51109E-02
rms(prec ) = 0.11788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
4.0653 2.5135 2.0352 1.1342 1.1342 0.9549 0.9549 0.7183 0.7183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2815.93183186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32626928
PAW double counting = 5704.36564854 -5642.94247840
entropy T*S EENTRO = 0.02490012
eigenvalues EBANDS = -560.37479199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33295240 eV
energy without entropy = -90.35785252 energy(sigma->0) = -90.34125244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2971229E-02 (-0.8226168E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0545628 magnetization
Broyden mixing:
rms(total) = 0.49899E-02 rms(broyden)= 0.49876E-02
rms(prec ) = 0.82708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6279
4.5680 2.5133 2.3967 1.0452 1.0452 1.1459 1.1459 0.9583 0.7304 0.7304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2816.76659797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32867883
PAW double counting = 5703.04958060 -5641.62496861
entropy T*S EENTRO = 0.02479231
eigenvalues EBANDS = -559.54674068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33592363 eV
energy without entropy = -90.36071593 energy(sigma->0) = -90.34418773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.2036123E-02 (-0.5313073E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0554240 magnetization
Broyden mixing:
rms(total) = 0.26207E-02 rms(broyden)= 0.26163E-02
rms(prec ) = 0.46351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7400
5.8575 2.7728 2.2801 1.7442 1.0580 1.0580 0.9943 0.9943 0.9277 0.7265
0.7265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2816.96883497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32470658
PAW double counting = 5702.89580069 -5641.47068822
entropy T*S EENTRO = 0.02488307
eigenvalues EBANDS = -559.34315881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33795975 eV
energy without entropy = -90.36284282 energy(sigma->0) = -90.34625411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1199786E-02 (-0.2028570E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0555362 magnetization
Broyden mixing:
rms(total) = 0.28853E-02 rms(broyden)= 0.28843E-02
rms(prec ) = 0.40075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
5.8898 2.8838 2.3044 1.8716 1.1401 1.1401 0.9018 0.9018 0.9880 0.9058
0.7223 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2816.91303691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31493665
PAW double counting = 5699.87791481 -5638.45271342
entropy T*S EENTRO = 0.02481724
eigenvalues EBANDS = -559.39040981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33915954 eV
energy without entropy = -90.36397678 energy(sigma->0) = -90.34743195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.5665282E-03 (-0.8096819E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0555455 magnetization
Broyden mixing:
rms(total) = 0.13306E-02 rms(broyden)= 0.13299E-02
rms(prec ) = 0.19896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8144
6.5843 3.1890 2.4012 1.9312 1.9312 1.0195 1.0195 1.1058 1.1058 0.9243
0.9243 0.7255 0.7255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2816.93183325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31401000
PAW double counting = 5700.90902786 -5639.48333158
entropy T*S EENTRO = 0.02483962
eigenvalues EBANDS = -559.37177062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33972607 eV
energy without entropy = -90.36456569 energy(sigma->0) = -90.34800594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.4119182E-03 (-0.1245344E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0551339 magnetization
Broyden mixing:
rms(total) = 0.15399E-02 rms(broyden)= 0.15383E-02
rms(prec ) = 0.19616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8079
6.9036 3.6192 2.5723 2.1976 1.4926 1.0049 1.0049 1.1175 1.1175 0.7262
0.7262 0.9639 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2816.96107991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31598698
PAW double counting = 5702.49106259 -5641.06569685
entropy T*S EENTRO = 0.02481728
eigenvalues EBANDS = -559.34455997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34013798 eV
energy without entropy = -90.36495526 energy(sigma->0) = -90.34841041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6254840E-04 (-0.9245514E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0551842 magnetization
Broyden mixing:
rms(total) = 0.95349E-03 rms(broyden)= 0.95337E-03
rms(prec ) = 0.12216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8370
7.2536 3.9551 2.4945 2.3580 1.3522 1.3522 1.0978 1.0978 1.1999 1.0902
1.0902 0.7268 0.7268 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2816.95566498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31533358
PAW double counting = 5702.15381550 -5640.72836375
entropy T*S EENTRO = 0.02483122
eigenvalues EBANDS = -559.34948401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34020053 eV
energy without entropy = -90.36503175 energy(sigma->0) = -90.34847761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.6334082E-04 (-0.4235495E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0553325 magnetization
Broyden mixing:
rms(total) = 0.67538E-03 rms(broyden)= 0.67395E-03
rms(prec ) = 0.87523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8448
7.4432 4.2879 2.5584 2.5584 1.7086 1.2198 1.2198 1.1362 1.1362 1.1206
0.9316 0.9316 0.7268 0.7268 0.9547 0.8561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2816.94072212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31442799
PAW double counting = 5701.42324621 -5639.99768331
entropy T*S EENTRO = 0.02482262
eigenvalues EBANDS = -559.36368716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34026387 eV
energy without entropy = -90.36508649 energy(sigma->0) = -90.34853808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2953532E-04 (-0.6749964E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0552540 magnetization
Broyden mixing:
rms(total) = 0.19007E-03 rms(broyden)= 0.18995E-03
rms(prec ) = 0.25621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
7.7009 4.5272 2.7055 2.4743 1.9945 1.1850 1.1850 1.3924 1.0342 1.0342
1.0367 1.0367 0.7270 0.7270 0.9360 0.9360 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2816.94582867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31510486
PAW double counting = 5701.64099770 -5640.21561113
entropy T*S EENTRO = 0.02482286
eigenvalues EBANDS = -559.35911093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34029341 eV
energy without entropy = -90.36511627 energy(sigma->0) = -90.34856770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.8130332E-05 (-0.5119322E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0552540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.56418070
-Hartree energ DENC = -2816.94739296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31523421
PAW double counting = 5701.54552699 -5640.12017737
entropy T*S EENTRO = 0.02482541
eigenvalues EBANDS = -559.35764971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34030154 eV
energy without entropy = -90.36512695 energy(sigma->0) = -90.34857668
--------------------------------------------------------------------------------------------------------
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 -79.6369 2 -79.6299 3 -79.5615 4 -79.5554 5 -93.1158
6 -93.0592 7 -92.9197 8 -92.7522 9 -39.5510 10 -39.5332
11 -39.6114 12 -39.5698 13 -39.4573 14 -39.4333 15 -39.6323
16 -39.6767 17 -39.6582 18 -43.9953
E-fermi : -5.6710 XC(G=0): -2.6846 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1475 2.00000
2 -23.9456 2.00000
3 -23.5591 2.00000
4 -23.2606 2.00000
5 -14.1162 2.00000
6 -13.4424 2.00000
7 -12.5051 2.00000
8 -11.5020 2.00000
9 -10.4316 2.00000
10 -9.8026 2.00000
11 -9.4449 2.00000
12 -9.2213 2.00000
13 -8.7859 2.00000
14 -8.5324 2.00000
15 -8.4529 2.00000
16 -8.0363 2.00000
17 -7.8266 2.00000
18 -7.4124 2.00000
19 -7.1771 2.00000
20 -7.0003 2.00000
21 -6.7535 2.00000
22 -6.4196 2.00000
23 -6.2003 2.00117
24 -5.8702 2.04941
25 -5.8198 1.94843
26 -0.1130 0.00000
27 0.1110 0.00000
28 0.4638 0.00000
29 0.6480 0.00000
30 0.9769 0.00000
31 1.2078 0.00000
32 1.3810 0.00000
33 1.4645 0.00000
34 1.5750 0.00000
35 1.6611 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.9462 2.00000
3 -23.5596 2.00000
4 -23.2611 2.00000
5 -14.1163 2.00000
6 -13.4430 2.00000
7 -12.5051 2.00000
8 -11.5030 2.00000
9 -10.4301 2.00000
10 -9.8035 2.00000
11 -9.4443 2.00000
12 -9.2251 2.00000
13 -8.7861 2.00000
14 -8.5334 2.00000
15 -8.4497 2.00000
16 -8.0380 2.00000
17 -7.8276 2.00000
18 -7.4118 2.00000
19 -7.1775 2.00000
20 -7.0000 2.00000
21 -6.7575 2.00000
22 -6.4223 2.00000
23 -6.2001 2.00118
24 -5.8703 2.04945
25 -5.8231 1.95849
26 0.0830 0.00000
27 0.1780 0.00000
28 0.4169 0.00000
29 0.5767 0.00000
30 0.9459 0.00000
31 1.0434 0.00000
32 1.3738 0.00000
33 1.4622 0.00000
34 1.5269 0.00000
35 1.5583 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1479 2.00000
2 -23.9460 2.00000
3 -23.5596 2.00000
4 -23.2613 2.00000
5 -14.1160 2.00000
6 -13.4429 2.00000
7 -12.5066 2.00000
8 -11.5024 2.00000
9 -10.4274 2.00000
10 -9.8046 2.00000
11 -9.4514 2.00000
12 -9.2212 2.00000
13 -8.7843 2.00000
14 -8.5327 2.00000
15 -8.4495 2.00000
16 -8.0392 2.00000
17 -7.8288 2.00000
18 -7.4128 2.00000
19 -7.1790 2.00000
20 -6.9983 2.00000
21 -6.7548 2.00000
22 -6.4214 2.00000
23 -6.2028 2.00111
24 -5.8708 2.04999
25 -5.8169 1.93940
26 -0.0414 0.00000
27 0.2046 0.00000
28 0.5179 0.00000
29 0.6591 0.00000
30 0.7984 0.00000
31 0.9877 0.00000
32 1.2164 0.00000
33 1.4909 0.00000
34 1.5878 0.00000
35 1.7867 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1480 2.00000
2 -23.9461 2.00000
3 -23.5597 2.00000
4 -23.2610 2.00000
5 -14.1164 2.00000
6 -13.4427 2.00000
7 -12.5055 2.00000
8 -11.5025 2.00000
9 -10.4317 2.00000
10 -9.8033 2.00000
11 -9.4452 2.00000
12 -9.2218 2.00000
13 -8.7862 2.00000
14 -8.5331 2.00000
15 -8.4533 2.00000
16 -8.0371 2.00000
17 -7.8272 2.00000
18 -7.4131 2.00000
19 -7.1774 2.00000
20 -7.0009 2.00000
21 -6.7542 2.00000
22 -6.4202 2.00000
23 -6.2015 2.00114
24 -5.8704 2.04958
25 -5.8210 1.95222
26 -0.0688 0.00000
27 0.1383 0.00000
28 0.5933 0.00000
29 0.6660 0.00000
30 0.7158 0.00000
31 1.1836 0.00000
32 1.3369 0.00000
33 1.4370 0.00000
34 1.6396 0.00000
35 1.6870 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1479 2.00000
2 -23.9461 2.00000
3 -23.5595 2.00000
4 -23.2612 2.00000
5 -14.1159 2.00000
6 -13.4431 2.00000
7 -12.5061 2.00000
8 -11.5031 2.00000
9 -10.4256 2.00000
10 -9.8050 2.00000
11 -9.4503 2.00000
12 -9.2247 2.00000
13 -8.7840 2.00000
14 -8.5332 2.00000
15 -8.4457 2.00000
16 -8.0406 2.00000
17 -7.8290 2.00000
18 -7.4115 2.00000
19 -7.1790 2.00000
20 -6.9971 2.00000
21 -6.7580 2.00000
22 -6.4233 2.00000
23 -6.2019 2.00113
24 -5.8699 2.04905
25 -5.8196 1.94805
26 0.1587 0.00000
27 0.2455 0.00000
28 0.5059 0.00000
29 0.5943 0.00000
30 0.8287 0.00000
31 0.9664 0.00000
32 1.2413 0.00000
33 1.3067 0.00000
34 1.4752 0.00000
35 1.6206 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.9461 2.00000
3 -23.5596 2.00000
4 -23.2611 2.00000
5 -14.1160 2.00000
6 -13.4428 2.00000
7 -12.5066 2.00000
8 -11.5025 2.00000
9 -10.4271 2.00000
10 -9.8049 2.00000
11 -9.4513 2.00000
12 -9.2212 2.00000
13 -8.7840 2.00000
14 -8.5329 2.00000
15 -8.4493 2.00000
16 -8.0393 2.00000
17 -7.8288 2.00000
18 -7.4127 2.00000
19 -7.1785 2.00000
20 -6.9982 2.00000
21 -6.7549 2.00000
22 -6.4212 2.00000
23 -6.2033 2.00109
24 -5.8702 2.04943
25 -5.8176 1.94155
26 -0.0260 0.00000
27 0.2685 0.00000
28 0.5190 0.00000
29 0.6718 0.00000
30 0.8514 0.00000
31 0.9508 0.00000
32 1.2821 0.00000
33 1.3725 0.00000
34 1.5162 0.00000
35 1.6160 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1478 2.00000
2 -23.9461 2.00000
3 -23.5597 2.00000
4 -23.2611 2.00000
5 -14.1164 2.00000
6 -13.4430 2.00000
7 -12.5051 2.00000
8 -11.5031 2.00000
9 -10.4299 2.00000
10 -9.8038 2.00000
11 -9.4442 2.00000
12 -9.2253 2.00000
13 -8.7859 2.00000
14 -8.5336 2.00000
15 -8.4497 2.00000
16 -8.0383 2.00000
17 -7.8274 2.00000
18 -7.4117 2.00000
19 -7.1771 2.00000
20 -6.9998 2.00000
21 -6.7573 2.00000
22 -6.4220 2.00000
23 -6.2007 2.00116
24 -5.8690 2.04814
25 -5.8240 1.96100
26 0.0781 0.00000
27 0.2062 0.00000
28 0.5543 0.00000
29 0.6629 0.00000
30 0.8813 0.00000
31 0.9791 0.00000
32 1.2441 0.00000
33 1.3204 0.00000
34 1.5520 0.00000
35 1.6302 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1475 2.00000
2 -23.9456 2.00000
3 -23.5592 2.00000
4 -23.2608 2.00000
5 -14.1158 2.00000
6 -13.4428 2.00000
7 -12.5059 2.00000
8 -11.5026 2.00000
9 -10.4252 2.00000
10 -9.8050 2.00000
11 -9.4500 2.00000
12 -9.2244 2.00000
13 -8.7834 2.00000
14 -8.5332 2.00000
15 -8.4453 2.00000
16 -8.0403 2.00000
17 -7.8287 2.00000
18 -7.4107 2.00000
19 -7.1778 2.00000
20 -6.9964 2.00000
21 -6.7574 2.00000
22 -6.4227 2.00000
23 -6.2020 2.00113
24 -5.8684 2.04740
25 -5.8200 1.94929
26 0.1426 0.00000
27 0.2958 0.00000
28 0.5702 0.00000
29 0.5991 0.00000
30 0.9121 0.00000
31 1.0466 0.00000
32 1.0904 0.00000
33 1.2976 0.00000
34 1.4599 0.00000
35 1.6669 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
13.674 -16.754 -0.029 -0.016 0.003 0.036 0.021 -0.003
-16.754 20.558 0.037 0.021 -0.003 -0.046 -0.026 0.004
-0.029 0.037 -10.239 0.018 -0.052 12.645 -0.024 0.070
-0.016 0.021 0.018 -10.231 0.056 -0.024 12.635 -0.075
0.003 -0.003 -0.052 0.056 -10.339 0.070 -0.075 12.779
0.036 -0.046 12.645 -0.024 0.070 -15.537 0.032 -0.094
0.021 -0.026 -0.024 12.635 -0.075 0.032 -15.522 0.101
-0.003 0.004 0.070 -0.075 12.779 -0.094 0.101 -15.716
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.101 0.055 -0.008 0.040 0.022 -0.004
0.581 0.140 0.093 0.053 -0.010 0.018 0.010 -0.002
0.101 0.093 2.278 -0.041 0.111 0.284 -0.025 0.072
0.055 0.053 -0.041 2.277 -0.108 -0.025 0.276 -0.077
-0.008 -0.010 0.111 -0.108 2.483 0.072 -0.077 0.421
0.040 0.018 0.284 -0.025 0.072 0.040 -0.007 0.021
0.022 0.010 -0.025 0.276 -0.077 -0.007 0.039 -0.021
-0.004 -0.002 0.072 -0.077 0.421 0.021 -0.021 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 391.20442 924.31639 -471.95865 -75.63367 -128.18334 -465.53713
Hartree 1125.92808 1322.34549 368.66718 -43.49389 -86.67612 -336.74204
E(xc) -204.25742 -203.17433 -204.38339 -0.13255 -0.09570 -0.24790
Local -2108.24642 -2785.21576 -491.77550 110.62961 210.14602 792.78724
n-local 15.40684 14.99501 16.51577 -0.22376 -0.20753 0.16439
augment 8.20113 5.91217 8.14643 0.53440 0.21525 0.30807
Kinetic 760.59314 709.86748 763.23690 8.48998 4.56509 9.16922
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6371684 -3.4204799 -4.0181964 0.1701239 -0.2363237 -0.0981456
in kB -5.8273887 -5.4802153 -6.4378632 0.2725687 -0.3786325 -0.1572466
external PRESSURE = -5.9151557 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
-----------------------------------------------------------------------------------------------
-.428E+02 0.154E+03 0.587E+02 0.439E+02 -.166E+03 -.653E+02 -.136E+01 0.117E+02 0.679E+01 0.205E-03 -.664E-03 -.202E-04
-.446E+02 -.714E+02 0.412E+02 0.317E+02 0.716E+02 -.366E+02 0.129E+02 -.253E-01 -.464E+01 -.211E-03 -.186E-03 0.290E-03
0.576E+02 0.768E+02 -.149E+03 -.572E+02 -.834E+02 0.163E+03 -.389E+00 0.646E+01 -.142E+02 -.131E-03 -.755E-04 0.429E-03
0.950E+02 -.948E+02 0.104E+03 -.887E+02 0.691E+02 -.131E+03 -.634E+01 0.257E+02 0.262E+02 0.333E-03 -.692E-03 0.362E-03
0.791E+02 0.151E+03 0.638E+01 -.810E+02 -.154E+03 -.664E+01 0.190E+01 0.314E+01 0.208E+00 -.257E-03 -.897E-04 0.435E-03
-.152E+03 0.698E+02 0.425E+02 0.155E+03 -.711E+02 -.430E+02 -.336E+01 0.133E+01 0.579E+00 0.205E-03 0.609E-03 -.960E-04
0.486E+02 -.771E+02 -.153E+03 -.491E+02 0.792E+02 0.156E+03 0.681E+00 -.233E+01 -.249E+01 -.335E-04 -.144E-03 -.159E-03
-.444E+02 -.140E+03 0.481E+02 0.451E+02 0.143E+03 -.488E+02 -.754E+00 -.337E+01 0.790E+00 -.186E-03 -.429E-03 0.164E-03
0.166E+01 0.439E+02 -.264E+02 -.133E+01 -.463E+02 0.280E+02 -.381E+00 0.251E+01 -.181E+01 0.230E-04 -.902E-04 0.759E-04
0.359E+02 0.225E+02 0.325E+02 -.378E+02 -.229E+02 -.345E+02 0.206E+01 0.441E+00 0.222E+01 -.642E-05 -.196E-04 -.171E-04
-.256E+02 0.208E+02 0.428E+02 0.266E+02 -.219E+02 -.456E+02 -.102E+01 0.104E+01 0.282E+01 0.416E-04 -.115E-03 -.453E-04
-.407E+02 0.130E+02 -.271E+02 0.428E+02 -.134E+02 0.293E+02 -.214E+01 0.413E+00 -.226E+01 0.551E-04 -.314E-04 0.369E-04
0.372E+02 -.455E+01 -.362E+02 -.398E+02 0.441E+01 0.380E+02 0.260E+01 0.193E+00 -.179E+01 -.293E-04 -.435E-04 0.162E-04
-.224E+02 -.277E+02 -.375E+02 0.247E+02 0.291E+02 0.390E+02 -.234E+01 -.144E+01 -.150E+01 0.175E-04 0.483E-04 0.141E-04
0.159E+02 -.335E+02 -.270E+01 -.182E+02 0.350E+02 0.367E+01 0.240E+01 -.162E+01 -.102E+01 -.329E-04 0.117E-03 0.421E-04
-.832E+01 -.170E+02 0.410E+02 0.862E+01 0.174E+02 -.440E+02 -.269E+00 -.393E+00 0.305E+01 0.699E-05 0.985E-04 -.542E-04
-.323E+02 -.239E+02 -.116E+02 0.348E+02 0.248E+02 0.130E+02 -.253E+01 -.963E+00 -.144E+01 -.299E-04 0.259E-04 -.671E-06
0.376E+02 -.974E+02 0.140E+02 -.401E+02 0.105E+03 -.148E+02 0.249E+01 -.796E+01 0.865E+00 0.124E-03 -.230E-03 0.847E-04
-----------------------------------------------------------------------------------------------
-.415E+01 -.349E+02 -.124E+02 0.000E+00 0.171E-12 -.462E-13 0.415E+01 0.349E+02 0.124E+02 0.941E-04 -.191E-02 0.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70026 2.60584 4.90947 -0.273917 -0.070145 0.127996
5.65055 5.04858 4.39787 0.022966 0.145783 -0.013139
2.80380 3.53847 6.66362 0.057852 -0.143336 -0.186877
2.01633 5.75298 5.49022 -0.037850 -0.044975 -0.058511
3.26495 2.32072 5.66239 -0.016626 0.000491 -0.047503
6.02878 3.46285 4.50697 0.050068 0.047510 0.056500
2.31599 5.07754 6.96657 0.153924 -0.237852 -0.007914
5.90532 6.63980 4.05521 -0.093899 -0.014798 0.102613
3.44240 1.10799 6.52425 -0.045855 0.126275 -0.130730
2.24304 2.09799 4.57582 0.160809 0.072174 0.277309
6.51036 2.97559 3.18753 0.011553 -0.023938 -0.023742
7.05217 3.26990 5.57528 0.015754 0.027145 -0.037756
1.09249 5.00119 7.81058 -0.027194 0.060003 0.003902
3.42310 5.77813 7.68138 -0.050825 0.037565 -0.009775
4.73553 7.43421 4.55106 0.095683 -0.084865 -0.046379
6.04150 6.82952 2.57842 0.029008 -0.003451 0.048842
7.14393 7.10986 4.75250 -0.031115 -0.002160 -0.071104
1.73035 6.67401 5.42144 -0.020335 0.108574 0.016269
-----------------------------------------------------------------------------------
total drift: 0.000101 -0.011130 0.001272
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3403015398 eV
energy without entropy= -90.3651269500 energy(sigma->0) = -90.34857668
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.004 4.220
2 1.231 2.982 0.004 4.217
3 1.232 2.979 0.004 4.216
4 1.243 2.953 0.010 4.206
5 0.666 0.941 0.303 1.910
6 0.669 0.960 0.316 1.945
7 0.673 0.959 0.302 1.934
8 0.685 0.972 0.203 1.860
9 0.151 0.001 0.000 0.152
10 0.149 0.001 0.000 0.150
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.15 15.74 1.15 26.03
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.635
User time (sec): 159.699
System time (sec): 0.936
Elapsed time (sec): 160.990
Maximum memory used (kb): 887336.
Average memory used (kb): N/A
Minor page faults: 169603
Major page faults: 0
Voluntary context switches: 5818