iterations/neb0_image05_iter28_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:46:15
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 0.226 0.483- 5 1.65 6 1.65
2 0.538 0.475 0.398- 6 1.68 8 1.69
3 0.332 0.376 0.661- 7 1.64 5 1.65
4 0.341 0.625 0.572- 18 1.08 7 1.62
5 0.333 0.235 0.574- 10 1.49 9 1.50 1 1.65 3 1.65
6 0.595 0.322 0.438- 12 1.51 11 1.52 1 1.65 2 1.68
7 0.283 0.529 0.690- 14 1.46 13 1.46 4 1.62 3 1.64
8 0.506 0.640 0.421- 17 1.47 16 1.49 2 1.69
9 0.331 0.114 0.663- 5 1.50
10 0.216 0.232 0.481- 5 1.49
11 0.664 0.244 0.328- 6 1.52
12 0.694 0.329 0.553- 6 1.51
13 0.137 0.520 0.702- 7 1.46
14 0.339 0.559 0.821- 7 1.46
15 0.367 0.773 0.424-
16 0.543 0.685 0.284- 8 1.49
17 0.591 0.680 0.533- 8 1.47
18 0.330 0.709 0.506- 4 1.08
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)
0.469518130 0.225741800 0.483401170
0.538391160 0.475317160 0.398308620
0.332490350 0.375631900 0.660621030
0.340528590 0.624592290 0.571549890
0.332517090 0.234655930 0.574099880
0.595483220 0.322274060 0.438391480
0.282678350 0.529425150 0.689796860
0.505781150 0.640065180 0.420808120
0.330793640 0.113541190 0.662855360
0.215855710 0.232406030 0.481029130
0.664289020 0.243915240 0.327837930
0.693524350 0.329155530 0.552823380
0.137242170 0.520272610 0.702101880
0.339143160 0.558595880 0.820903180
0.367049620 0.773211730 0.423540950
0.543130720 0.684769810 0.283672910
0.591203320 0.679506520 0.533443180
0.330466390 0.709439940 0.505873050
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)
0.46951813 0.22574180 0.48340117
0.53839116 0.47531716 0.39830862
0.33249035 0.37563190 0.66062103
0.34052859 0.62459229 0.57154989
0.33251709 0.23465593 0.57409988
0.59548322 0.32227406 0.43839148
0.28267835 0.52942515 0.68979686
0.50578115 0.64006518 0.42080812
0.33079364 0.11354119 0.66285536
0.21585571 0.23240603 0.48102913
0.66428902 0.24391524 0.32783793
0.69352435 0.32915553 0.55282338
0.13724217 0.52027261 0.70210188
0.33914316 0.55859588 0.82090318
0.36704962 0.77321173 0.42354095
0.54313072 0.68476981 0.28367291
0.59120332 0.67950652 0.53344318
0.33046639 0.70943994 0.50587305
position of ions in cartesian coordinates (Angst):
4.69518130 2.25741800 4.83401170
5.38391160 4.75317160 3.98308620
3.32490350 3.75631900 6.60621030
3.40528590 6.24592290 5.71549890
3.32517090 2.34655930 5.74099880
5.95483220 3.22274060 4.38391480
2.82678350 5.29425150 6.89796860
5.05781150 6.40065180 4.20808120
3.30793640 1.13541190 6.62855360
2.15855710 2.32406030 4.81029130
6.64289020 2.43915240 3.27837930
6.93524350 3.29155530 5.52823380
1.37242170 5.20272610 7.02101880
3.39143160 5.58595880 8.20903180
3.67049620 7.73211730 4.23540950
5.43130720 6.84769810 2.83672910
5.91203320 6.79506520 5.33443180
3.30466390 7.09439940 5.05873050
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3676113E+03 (-0.1428869E+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 = 1044.54198558
-Hartree energ DENC = -2843.42191866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17165760
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00466630
eigenvalues EBANDS = -266.40060700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.61126922 eV
energy without entropy = 367.61593552 energy(sigma->0) = 367.61282466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3626256E+03 (-0.3506681E+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 = 1044.54198558
-Hartree energ DENC = -2843.42191866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17165760
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00387498
eigenvalues EBANDS = -629.03469853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.98571897 eV
energy without entropy = 4.98184398 energy(sigma->0) = 4.98442731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9800542E+02 (-0.9757532E+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 = 1044.54198558
-Hartree energ DENC = -2843.42191866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17165760
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01228510
eigenvalues EBANDS = -727.04852540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.01969778 eV
energy without entropy = -93.03198288 energy(sigma->0) = -93.02379281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4837389E+01 (-0.4821847E+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 = 1044.54198558
-Hartree energ DENC = -2843.42191866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17165760
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160148
eigenvalues EBANDS = -731.88523072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.85708672 eV
energy without entropy = -97.86868820 energy(sigma->0) = -97.86095388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1008278E+00 (-0.1007862E+00)
number of electron 49.9999987 magnetization
augmentation part 2.6732221 magnetization
Broyden mixing:
rms(total) = 0.21742E+01 rms(broyden)= 0.21733E+01
rms(prec ) = 0.26846E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -2843.42191866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17165760
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160059
eigenvalues EBANDS = -731.98605759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.95791447 eV
energy without entropy = -97.96951507 energy(sigma->0) = -97.96178134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8384870E+01 (-0.3047608E+01)
number of electron 49.9999990 magnetization
augmentation part 2.0922310 magnetization
Broyden mixing:
rms(total) = 0.11216E+01 rms(broyden)= 0.11212E+01
rms(prec ) = 0.12524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
1.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -2944.09503440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73021664
PAW double counting = 3025.11147241 -2963.42805423
entropy T*S EENTRO = 0.01569074
eigenvalues EBANDS = -628.08447275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57304480 eV
energy without entropy = -89.58873555 energy(sigma->0) = -89.57827505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7704318E+00 (-0.1671174E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0138581 magnetization
Broyden mixing:
rms(total) = 0.47413E+00 rms(broyden)= 0.47407E+00
rms(prec ) = 0.58090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
1.1063 1.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -2966.62208109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.56336014
PAW double counting = 4480.63889371 -4419.01772464
entropy T*S EENTRO = 0.02385431
eigenvalues EBANDS = -606.56605221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80261300 eV
energy without entropy = -88.82646731 energy(sigma->0) = -88.81056444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3766239E+00 (-0.6127070E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0356787 magnetization
Broyden mixing:
rms(total) = 0.16514E+00 rms(broyden)= 0.16512E+00
rms(prec ) = 0.22706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
2.1201 1.0896 1.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -2981.73661557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77150476
PAW double counting = 5147.40062019 -5085.77597378
entropy T*S EENTRO = 0.02528828
eigenvalues EBANDS = -592.28794976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.42598910 eV
energy without entropy = -88.45127738 energy(sigma->0) = -88.43441853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8721142E-01 (-0.1282385E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0334989 magnetization
Broyden mixing:
rms(total) = 0.46492E-01 rms(broyden)= 0.46471E-01
rms(prec ) = 0.89856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.3698 1.0631 1.0631 1.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -2997.42359300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72768453
PAW double counting = 5398.76912909 -5337.20346851
entropy T*S EENTRO = 0.02533753
eigenvalues EBANDS = -577.41100411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.33877768 eV
energy without entropy = -88.36411522 energy(sigma->0) = -88.34722353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1016216E-01 (-0.3279115E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0274917 magnetization
Broyden mixing:
rms(total) = 0.31804E-01 rms(broyden)= 0.31789E-01
rms(prec ) = 0.60506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
2.1586 1.8990 0.9393 1.0771 1.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3005.01286245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04980265
PAW double counting = 5440.15262400 -5378.59561436
entropy T*S EENTRO = 0.02576365
eigenvalues EBANDS = -570.12546579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.32861552 eV
energy without entropy = -88.35437917 energy(sigma->0) = -88.33720341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2068984E-02 (-0.5665946E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0295418 magnetization
Broyden mixing:
rms(total) = 0.17833E-01 rms(broyden)= 0.17811E-01
rms(prec ) = 0.43661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
2.4253 2.4253 1.1192 1.1192 0.9329 0.6585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3006.48607117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04152383
PAW double counting = 5404.63641575 -5343.06044155
entropy T*S EENTRO = 0.02540265
eigenvalues EBANDS = -568.66465079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.33068451 eV
energy without entropy = -88.35608716 energy(sigma->0) = -88.33915206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.2608419E-02 (-0.6044143E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0319793 magnetization
Broyden mixing:
rms(total) = 0.15139E-01 rms(broyden)= 0.15134E-01
rms(prec ) = 0.29263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
2.4903 2.4903 1.0820 1.0820 0.8747 0.8747 0.7020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3009.45690172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10049591
PAW double counting = 5384.44341530 -5322.85161664
entropy T*S EENTRO = 0.02527388
eigenvalues EBANDS = -565.77109643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.33329293 eV
energy without entropy = -88.35856680 energy(sigma->0) = -88.34171755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1789791E-02 (-0.1743748E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0295377 magnetization
Broyden mixing:
rms(total) = 0.87935E-02 rms(broyden)= 0.87902E-02
rms(prec ) = 0.20190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
2.6687 2.6687 1.4366 1.2377 1.0139 1.0139 0.8992 0.6431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3011.02247932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14956941
PAW double counting = 5391.94747365 -5330.35599527
entropy T*S EENTRO = 0.02531500
eigenvalues EBANDS = -564.25610296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.33508272 eV
energy without entropy = -88.36039771 energy(sigma->0) = -88.34352105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4469566E-02 (-0.1817339E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0300611 magnetization
Broyden mixing:
rms(total) = 0.66609E-02 rms(broyden)= 0.66569E-02
rms(prec ) = 0.12171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
3.7595 2.5670 2.0348 1.1186 1.1186 0.9304 0.9304 0.8819 0.6520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3012.60852454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15975122
PAW double counting = 5383.86786646 -5322.26523040
entropy T*S EENTRO = 0.02522049
eigenvalues EBANDS = -562.69577229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.33955228 eV
energy without entropy = -88.36477277 energy(sigma->0) = -88.34795911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1927797E-02 (-0.4826259E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0290436 magnetization
Broyden mixing:
rms(total) = 0.36909E-02 rms(broyden)= 0.36899E-02
rms(prec ) = 0.70478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
4.8006 2.6008 2.1881 1.2156 1.0852 1.0852 1.0638 1.0638 0.8595 0.6543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3013.58638394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18155681
PAW double counting = 5384.94595261 -5323.34554482
entropy T*S EENTRO = 0.02519892
eigenvalues EBANDS = -561.73939645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34148008 eV
energy without entropy = -88.36667900 energy(sigma->0) = -88.34987972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2636720E-02 (-0.6547700E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0293547 magnetization
Broyden mixing:
rms(total) = 0.33155E-02 rms(broyden)= 0.33128E-02
rms(prec ) = 0.49761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
5.5430 2.4986 2.4986 1.6357 1.0224 1.0224 1.0468 1.0468 0.9502 0.8594
0.6522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3013.78794163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17357265
PAW double counting = 5383.61336108 -5322.01350632
entropy T*S EENTRO = 0.02517404
eigenvalues EBANDS = -561.53191340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34411680 eV
energy without entropy = -88.36929084 energy(sigma->0) = -88.35250815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.9542066E-03 (-0.1223951E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0297090 magnetization
Broyden mixing:
rms(total) = 0.16918E-02 rms(broyden)= 0.16911E-02
rms(prec ) = 0.26980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7128
6.0563 2.5876 2.5876 1.6479 1.1181 1.1181 0.9702 0.9702 1.0133 1.0133
0.8160 0.6554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3013.79787305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17032254
PAW double counting = 5383.43578304 -5321.83579391
entropy T*S EENTRO = 0.02517816
eigenvalues EBANDS = -561.51982457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34507101 eV
energy without entropy = -88.37024917 energy(sigma->0) = -88.35346373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.4680722E-03 (-0.1109149E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0295952 magnetization
Broyden mixing:
rms(total) = 0.14080E-02 rms(broyden)= 0.14067E-02
rms(prec ) = 0.21585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7692
6.7208 3.0851 2.4563 1.8011 1.0561 1.0561 1.1572 1.1572 0.9900 0.9900
0.6519 0.9938 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3013.82566765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16998687
PAW double counting = 5384.57409696 -5322.97437010
entropy T*S EENTRO = 0.02517914
eigenvalues EBANDS = -561.49190108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34553908 eV
energy without entropy = -88.37071821 energy(sigma->0) = -88.35393212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.3847806E-03 (-0.4051640E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0296273 magnetization
Broyden mixing:
rms(total) = 0.59378E-03 rms(broyden)= 0.59283E-03
rms(prec ) = 0.97848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8451
7.2694 3.6540 2.4400 2.4400 1.4662 1.0339 1.0339 1.0073 1.0073 1.0324
1.0324 0.8817 0.8817 0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3013.79387253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16704288
PAW double counting = 5384.73809610 -5323.13820350
entropy T*S EENTRO = 0.02516236
eigenvalues EBANDS = -561.52128595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34592386 eV
energy without entropy = -88.37108622 energy(sigma->0) = -88.35431131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2065064E-03 (-0.2674667E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0295882 magnetization
Broyden mixing:
rms(total) = 0.48501E-03 rms(broyden)= 0.48466E-03
rms(prec ) = 0.67881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8424
7.4291 3.9154 2.5213 2.5213 1.5167 1.0039 1.0039 1.1352 1.1352 0.9658
0.9658 1.0109 1.0109 0.8473 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3013.78775591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16646024
PAW double counting = 5384.81772090 -5323.21788060
entropy T*S EENTRO = 0.02515960
eigenvalues EBANDS = -561.52697136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34613037 eV
energy without entropy = -88.37128996 energy(sigma->0) = -88.35451690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5475963E-04 (-0.5577553E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0295659 magnetization
Broyden mixing:
rms(total) = 0.19489E-03 rms(broyden)= 0.19465E-03
rms(prec ) = 0.30118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8963
7.7250 4.5109 2.5600 2.5600 2.0451 1.0231 1.0231 1.3787 1.0727 1.0727
1.0028 1.0028 0.6522 0.8517 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3013.78073525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16641892
PAW double counting = 5384.88282238 -5323.28305084
entropy T*S EENTRO = 0.02516385
eigenvalues EBANDS = -561.53394095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34618513 eV
energy without entropy = -88.37134898 energy(sigma->0) = -88.35457308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3460969E-04 (-0.6467527E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0295436 magnetization
Broyden mixing:
rms(total) = 0.31130E-03 rms(broyden)= 0.31111E-03
rms(prec ) = 0.39801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8558
7.7698 4.6072 2.7880 2.4538 2.0476 1.4135 0.9864 0.9864 1.0786 1.0786
0.6521 1.0278 1.0278 0.8763 0.8763 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3013.78264505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16686740
PAW double counting = 5384.95386343 -5323.35415896
entropy T*S EENTRO = 0.02516643
eigenvalues EBANDS = -561.53244976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34621974 eV
energy without entropy = -88.37138616 energy(sigma->0) = -88.35460854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6885548E-05 (-0.1046519E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0295436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1044.54198558
-Hartree energ DENC = -3013.78407349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16690497
PAW double counting = 5384.84660936 -5323.24688823
entropy T*S EENTRO = 0.02516403
eigenvalues EBANDS = -561.53108005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34622662 eV
energy without entropy = -88.37139065 energy(sigma->0) = -88.35461463
--------------------------------------------------------------------------------------------------------
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 -79.4931 2 -79.6495 3 -79.5098 4 -80.0243 5 -93.0380
6 -93.2188 7 -93.0151 8 -93.8108 9 -39.5509 10 -39.4698
11 -39.5643 12 -39.4520 13 -39.7509 14 -39.6371 15 -39.3854
16 -39.8559 17 -40.0855 18 -42.7144
E-fermi : -5.6072 XC(G=0): -2.6111 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2592 2.00000
2 -23.8371 2.00000
3 -23.4593 2.00000
4 -23.1240 2.00000
5 -14.5388 2.00000
6 -13.4605 2.00000
7 -13.0895 2.00000
8 -11.5237 2.00000
9 -10.4612 2.00000
10 -9.9988 2.00000
11 -9.2717 2.00000
12 -9.2169 2.00000
13 -9.0138 2.00000
14 -8.7764 2.00000
15 -8.3855 2.00000
16 -8.1434 2.00000
17 -7.9178 2.00000
18 -7.3257 2.00000
19 -7.1243 2.00000
20 -7.0427 2.00000
21 -6.9218 2.00000
22 -6.2422 2.00007
23 -6.0751 2.00461
24 -5.7816 2.01253
25 -5.7612 1.96399
26 -1.2418 -0.00000
27 -0.0050 0.00000
28 0.4991 0.00000
29 0.5751 0.00000
30 0.6523 0.00000
31 1.0433 0.00000
32 1.2938 0.00000
33 1.5138 0.00000
34 1.6127 0.00000
35 1.6640 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2595 2.00000
2 -23.8376 2.00000
3 -23.4598 2.00000
4 -23.1245 2.00000
5 -14.5390 2.00000
6 -13.4608 2.00000
7 -13.0898 2.00000
8 -11.5243 2.00000
9 -10.4599 2.00000
10 -10.0000 2.00000
11 -9.2721 2.00000
12 -9.2183 2.00000
13 -9.0142 2.00000
14 -8.7759 2.00000
15 -8.3858 2.00000
16 -8.1438 2.00000
17 -7.9194 2.00000
18 -7.3264 2.00000
19 -7.1252 2.00000
20 -7.0439 2.00000
21 -6.9230 2.00000
22 -6.2441 2.00006
23 -6.0708 2.00503
24 -5.7881 2.02433
25 -5.7620 1.96612
26 -1.2335 -0.00000
27 0.1059 0.00000
28 0.5095 0.00000
29 0.6012 0.00000
30 0.6584 0.00000
31 0.9719 0.00000
32 1.0453 0.00000
33 1.3931 0.00000
34 1.5508 0.00000
35 1.6757 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2596 2.00000
2 -23.8375 2.00000
3 -23.4598 2.00000
4 -23.1246 2.00000
5 -14.5380 2.00000
6 -13.4623 2.00000
7 -13.0909 2.00000
8 -11.5226 2.00000
9 -10.4563 2.00000
10 -9.9987 2.00000
11 -9.2753 2.00000
12 -9.2266 2.00000
13 -9.0134 2.00000
14 -8.7765 2.00000
15 -8.3865 2.00000
16 -8.1473 2.00000
17 -7.9160 2.00000
18 -7.3259 2.00000
19 -7.1189 2.00000
20 -7.0353 2.00000
21 -6.9188 2.00000
22 -6.2389 2.00007
23 -6.0805 2.00412
24 -5.7911 2.02929
25 -5.7656 1.97590
26 -1.2266 -0.00000
27 0.0076 0.00000
28 0.4300 0.00000
29 0.5961 0.00000
30 0.9739 0.00000
31 1.0299 0.00000
32 1.1224 0.00000
33 1.2723 0.00000
34 1.4466 0.00000
35 1.6119 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2596 2.00000
2 -23.8375 2.00000
3 -23.4598 2.00000
4 -23.1245 2.00000
5 -14.5390 2.00000
6 -13.4607 2.00000
7 -13.0897 2.00000
8 -11.5242 2.00000
9 -10.4610 2.00000
10 -9.9993 2.00000
11 -9.2723 2.00000
12 -9.2172 2.00000
13 -9.0156 2.00000
14 -8.7767 2.00000
15 -8.3846 2.00000
16 -8.1445 2.00000
17 -7.9187 2.00000
18 -7.3262 2.00000
19 -7.1257 2.00000
20 -7.0435 2.00000
21 -6.9220 2.00000
22 -6.2436 2.00007
23 -6.0766 2.00446
24 -5.7829 2.01501
25 -5.7599 1.96018
26 -1.2404 -0.00000
27 0.0692 0.00000
28 0.4897 0.00000
29 0.5769 0.00000
30 0.7904 0.00000
31 0.8980 0.00000
32 1.2094 0.00000
33 1.3007 0.00000
34 1.6262 0.00000
35 1.7143 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2596 2.00000
2 -23.8375 2.00000
3 -23.4598 2.00000
4 -23.1245 2.00000
5 -14.5379 2.00000
6 -13.4623 2.00000
7 -13.0909 2.00000
8 -11.5228 2.00000
9 -10.4547 2.00000
10 -9.9993 2.00000
11 -9.2750 2.00000
12 -9.2278 2.00000
13 -9.0133 2.00000
14 -8.7754 2.00000
15 -8.3864 2.00000
16 -8.1471 2.00000
17 -7.9170 2.00000
18 -7.3256 2.00000
19 -7.1191 2.00000
20 -7.0354 2.00000
21 -6.9193 2.00000
22 -6.2401 2.00007
23 -6.0754 2.00458
24 -5.7952 2.03549
25 -5.7674 1.98066
26 -1.2202 -0.00000
27 0.1104 0.00000
28 0.5119 0.00000
29 0.6272 0.00000
30 0.8344 0.00000
31 0.9628 0.00000
32 1.1389 0.00000
33 1.2583 0.00000
34 1.3770 0.00000
35 1.5117 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2595 2.00000
2 -23.8375 2.00000
3 -23.4599 2.00000
4 -23.1245 2.00000
5 -14.5380 2.00000
6 -13.4622 2.00000
7 -13.0909 2.00000
8 -11.5227 2.00000
9 -10.4559 2.00000
10 -9.9986 2.00000
11 -9.2754 2.00000
12 -9.2265 2.00000
13 -9.0149 2.00000
14 -8.7763 2.00000
15 -8.3851 2.00000
16 -8.1480 2.00000
17 -7.9159 2.00000
18 -7.3256 2.00000
19 -7.1195 2.00000
20 -7.0351 2.00000
21 -6.9180 2.00000
22 -6.2397 2.00007
23 -6.0813 2.00405
24 -5.7901 2.02768
25 -5.7653 1.97506
26 -1.2273 -0.00000
27 0.0510 0.00000
28 0.5427 0.00000
29 0.6223 0.00000
30 0.9332 0.00000
31 0.9425 0.00000
32 1.1287 0.00000
33 1.2683 0.00000
34 1.3540 0.00000
35 1.5810 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2596 2.00000
2 -23.8375 2.00000
3 -23.4598 2.00000
4 -23.1245 2.00000
5 -14.5390 2.00000
6 -13.4608 2.00000
7 -13.0897 2.00000
8 -11.5244 2.00000
9 -10.4595 2.00000
10 -9.9999 2.00000
11 -9.2724 2.00000
12 -9.2181 2.00000
13 -9.0156 2.00000
14 -8.7755 2.00000
15 -8.3845 2.00000
16 -8.1445 2.00000
17 -7.9195 2.00000
18 -7.3261 2.00000
19 -7.1258 2.00000
20 -7.0436 2.00000
21 -6.9224 2.00000
22 -6.2446 2.00006
23 -6.0717 2.00493
24 -5.7888 2.02548
25 -5.7599 1.96028
26 -1.2336 -0.00000
27 0.1431 0.00000
28 0.5295 0.00000
29 0.6103 0.00000
30 0.7883 0.00000
31 0.9647 0.00000
32 1.1818 0.00000
33 1.2817 0.00000
34 1.3921 0.00000
35 1.5698 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2592 2.00000
2 -23.8371 2.00000
3 -23.4594 2.00000
4 -23.1241 2.00000
5 -14.5378 2.00000
6 -13.4621 2.00000
7 -13.0906 2.00000
8 -11.5225 2.00000
9 -10.4541 2.00000
10 -9.9989 2.00000
11 -9.2749 2.00000
12 -9.2273 2.00000
13 -9.0146 2.00000
14 -8.7749 2.00000
15 -8.3849 2.00000
16 -8.1475 2.00000
17 -7.9165 2.00000
18 -7.3249 2.00000
19 -7.1191 2.00000
20 -7.0345 2.00000
21 -6.9181 2.00000
22 -6.2401 2.00007
23 -6.0759 2.00453
24 -5.7938 2.03342
25 -5.7663 1.97773
26 -1.2217 -0.00000
27 0.1366 0.00000
28 0.5602 0.00000
29 0.6452 0.00000
30 0.8936 0.00000
31 1.0274 0.00000
32 1.1987 0.00000
33 1.2531 0.00000
34 1.2969 0.00000
35 1.5707 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
13.647 -16.719 -0.049 -0.022 0.006 0.062 0.028 -0.007
-16.719 20.512 0.063 0.028 -0.007 -0.079 -0.035 0.009
-0.049 0.063 -10.216 0.012 -0.037 12.614 -0.017 0.050
-0.022 0.028 0.012 -10.215 0.062 -0.017 12.613 -0.083
0.006 -0.007 -0.037 0.062 -10.299 0.050 -0.083 12.725
0.062 -0.079 12.614 -0.017 0.050 -15.493 0.022 -0.067
0.028 -0.035 -0.017 12.613 -0.083 0.022 -15.491 0.111
-0.007 0.009 0.050 -0.083 12.725 -0.067 0.111 -15.642
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.171 0.075 -0.021 0.069 0.030 -0.008
0.567 0.140 0.162 0.071 -0.019 0.032 0.014 -0.004
0.171 0.162 2.270 -0.022 0.069 0.286 -0.016 0.051
0.075 0.071 -0.022 2.288 -0.118 -0.016 0.289 -0.084
-0.021 -0.019 0.069 -0.118 2.441 0.051 -0.084 0.401
0.069 0.032 0.286 -0.016 0.051 0.041 -0.005 0.014
0.030 0.014 -0.016 0.289 -0.084 -0.005 0.042 -0.023
-0.008 -0.004 0.051 -0.084 0.401 0.014 -0.023 0.074
------------------------ 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 -49.92364 1279.57027 -185.10678 -91.64547 -94.89668 -692.42755
Hartree 716.37009 1677.59361 619.81880 -60.01726 -47.09390 -475.85364
E(xc) -203.67573 -202.61799 -203.79656 -0.17650 -0.35649 -0.68162
Local -1250.24242 -3506.57295 -1025.09909 148.27891 133.29647 1150.81426
n-local 13.28458 13.91102 17.67020 -0.19390 0.31587 1.35105
augment 7.87390 6.26386 7.60849 0.43108 0.30712 0.52690
Kinetic 754.62653 715.99936 759.34280 7.59950 6.98476 16.51280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1536448 -8.3197601 -2.0290904 4.2763608 -1.4428356 0.2421977
in kB -6.6548756 -13.3297310 -3.2509627 6.8514883 -2.3116785 0.3880437
external PRESSURE = -7.7451897 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
-----------------------------------------------------------------------------------------------
-.391E+02 0.194E+03 0.656E+02 0.415E+02 -.215E+03 -.746E+02 -.233E+01 0.204E+02 0.897E+01 0.505E-04 -.321E-03 0.305E-04
-.803E+02 -.355E+02 0.145E+03 0.776E+02 0.350E+02 -.157E+03 0.244E+01 0.479E+00 0.126E+02 0.544E-04 0.103E-02 -.784E-03
0.485E+02 0.624E+02 -.158E+03 -.388E+02 -.654E+02 0.169E+03 -.952E+01 0.231E+01 -.116E+02 -.802E-04 0.346E-03 0.501E-03
0.635E+02 -.136E+03 -.209E+02 -.531E+02 0.137E+03 0.154E+02 -.100E+02 -.903E+00 0.504E+01 0.476E-04 0.852E-03 -.368E-03
0.117E+03 0.139E+03 -.240E+02 -.120E+03 -.141E+03 0.228E+02 0.236E+01 0.247E+01 0.131E+01 -.685E-03 0.245E-03 0.703E-03
-.169E+03 0.553E+02 0.465E+02 0.172E+03 -.588E+02 -.444E+02 -.354E+01 0.363E+01 -.202E+01 0.403E-03 0.119E-02 -.474E-03
0.110E+03 -.659E+02 -.143E+03 -.112E+03 0.651E+02 0.147E+03 0.210E+01 -.471E+00 -.365E+01 0.422E-04 -.209E-03 0.512E-04
-.312E+02 -.138E+03 0.600E+02 0.435E+02 0.142E+03 -.626E+02 -.124E+02 -.387E+01 0.254E+01 0.693E-04 -.306E-03 -.354E-03
0.103E+02 0.403E+02 -.291E+02 -.103E+02 -.425E+02 0.309E+02 0.270E-01 0.253E+01 -.180E+01 -.798E-04 -.122E-03 0.523E-04
0.454E+02 0.161E+02 0.263E+02 -.479E+02 -.162E+02 -.282E+02 0.243E+01 0.625E-01 0.197E+01 -.118E-03 -.309E-04 0.115E-04
-.320E+02 0.247E+02 0.350E+02 0.330E+02 -.257E+02 -.371E+02 -.138E+01 0.165E+01 0.212E+01 0.101E-03 -.338E-04 -.888E-04
-.449E+02 0.597E+01 -.277E+02 0.466E+02 -.563E+01 0.298E+02 -.198E+01 -.676E-01 -.231E+01 0.123E-03 0.524E-04 0.539E-04
0.515E+02 -.548E+01 -.169E+02 -.554E+02 0.555E+01 0.170E+02 0.326E+01 0.318E+00 -.350E+00 -.526E-04 -.868E-05 0.527E-04
-.628E+01 -.160E+02 -.515E+02 0.786E+01 0.170E+02 0.550E+02 -.128E+01 -.572E+00 -.304E+01 -.684E-05 0.290E-04 0.331E-04
0.121E+02 -.388E+02 0.256E+02 -.114E+02 0.398E+02 -.272E+02 0.399E+00 -.158E+01 0.916E+00 0.553E-04 0.231E-04 0.164E-04
-.143E+02 -.251E+02 0.420E+02 0.150E+02 0.261E+02 -.448E+02 -.782E+00 -.900E+00 0.289E+01 0.955E-05 0.439E-05 0.435E-04
-.386E+02 -.279E+02 -.238E+02 0.407E+02 0.291E+02 0.264E+02 -.191E+01 -.807E+00 -.258E+01 -.392E-04 0.319E-04 -.611E-04
0.281E+02 -.706E+02 0.356E+02 -.292E+02 0.737E+02 -.373E+02 0.849E+00 -.312E+01 0.203E+01 0.717E-04 0.170E-03 -.109E-03
-----------------------------------------------------------------------------------------------
0.313E+02 -.216E+02 -.130E+02 -.213E-13 0.426E-13 -.639E-13 -.313E+02 0.216E+02 0.130E+02 -.348E-04 0.293E-02 -.690E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69518 2.25742 4.83401 0.085604 0.172055 -0.034713
5.38391 4.75317 3.98309 -0.269223 -0.048812 0.272558
3.32490 3.75632 6.60621 0.131364 -0.686951 -0.253171
3.40529 6.24592 5.71550 0.386221 -0.251217 -0.513776
3.32517 2.34656 5.74100 -0.051483 0.171302 0.020038
5.95483 3.22274 4.38391 -0.121682 0.141588 0.157736
2.82678 5.29425 6.89797 -0.068849 -1.286790 0.509106
5.05781 6.40065 4.20808 -0.144393 -0.247553 -0.091531
3.30794 1.13541 6.62855 0.006500 0.333769 0.005507
2.15856 2.32406 4.81029 -0.016695 0.031891 0.069475
6.64289 2.43915 3.27838 -0.357649 0.666345 0.070574
6.93524 3.29156 5.52823 -0.228988 0.267630 -0.187519
1.37242 5.20273 7.02102 -0.590878 0.390430 -0.228476
3.39143 5.58596 8.20903 0.303149 0.450016 0.424025
3.67050 7.73212 4.23541 1.113809 -0.663995 -0.616565
5.43131 6.84770 2.83673 -0.052019 0.150180 0.021415
5.91203 6.79507 5.33443 0.153020 0.436100 0.043991
3.30466 7.09440 5.05873 -0.277809 -0.025987 0.331324
-----------------------------------------------------------------------------------
total drift: 0.007854 -0.003696 -0.016852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.3462266209 eV
energy without entropy= -88.3713906542 energy(sigma->0) = -88.35461463
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.966 0.005 4.210
2 1.233 2.940 0.004 4.177
3 1.233 2.976 0.004 4.214
4 1.249 2.948 0.006 4.203
5 0.669 0.946 0.299 1.915
6 0.665 0.921 0.283 1.868
7 0.678 0.983 0.318 1.979
8 0.678 0.839 0.195 1.712
9 0.150 0.001 0.000 0.151
10 0.152 0.001 0.000 0.153
11 0.148 0.001 0.000 0.148
12 0.150 0.001 0.000 0.151
13 0.155 0.001 0.000 0.156
14 0.156 0.001 0.000 0.157
15 0.139 0.000 0.000 0.139
16 0.150 0.001 0.000 0.150
17 0.152 0.001 0.000 0.153
18 0.123 0.005 0.000 0.129
--------------------------------------------------
tot 9.12 15.53 1.11 25.76
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): 162.929
User time (sec): 161.921
System time (sec): 1.008
Elapsed time (sec): 163.091
Maximum memory used (kb): 887948.
Average memory used (kb): N/A
Minor page faults: 152633
Major page faults: 0
Voluntary context switches: 4832