./iterations/neb0_image06_iter99_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 01:05:46
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 0.471 0.223 0.491- 6 1.65 5 1.65
2 0.549 0.472 0.408- 6 1.62 8 1.64
3 0.325 0.353 0.679- 7 1.65 5 1.65
4 0.361 0.584 0.542- 7 1.65 8 1.70
5 0.330 0.223 0.578- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.596 0.321 0.446- 11 1.48 12 1.49 2 1.62 1 1.65
7 0.295 0.515 0.676- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.496 0.622 0.447- 17 1.49 16 1.51 2 1.64 4 1.70
9 0.327 0.100 0.661- 5 1.49
10 0.215 0.230 0.484- 5 1.49
11 0.654 0.268 0.321- 6 1.48
12 0.692 0.327 0.559- 6 1.49
13 0.148 0.540 0.669- 7 1.49
14 0.356 0.573 0.799- 7 1.49
15 0.368 0.797 0.441-
16 0.503 0.679 0.307- 8 1.51
17 0.594 0.696 0.532- 8 1.49
18 0.330 0.751 0.491-
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)
0.470556320 0.223469450 0.490724630
0.549211830 0.471904100 0.408336780
0.325150640 0.353031190 0.679234240
0.361388720 0.583555330 0.542155160
0.330495210 0.223021400 0.577984070
0.595566620 0.320890910 0.446148720
0.294629550 0.514865760 0.676147470
0.496303720 0.621893390 0.446599060
0.327221020 0.099551640 0.661075360
0.214759460 0.230137120 0.484028210
0.653732870 0.267696890 0.320861980
0.692302980 0.327072620 0.559490360
0.147649900 0.540321100 0.669355970
0.356165890 0.572827890 0.798773950
0.367837310 0.796959890 0.440687520
0.503001010 0.678652130 0.306970940
0.594375390 0.695573450 0.531700980
0.329737650 0.751093700 0.490782590
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)
0.47055632 0.22346945 0.49072463
0.54921183 0.47190410 0.40833678
0.32515064 0.35303119 0.67923424
0.36138872 0.58355533 0.54215516
0.33049521 0.22302140 0.57798407
0.59556662 0.32089091 0.44614872
0.29462955 0.51486576 0.67614747
0.49630372 0.62189339 0.44659906
0.32722102 0.09955164 0.66107536
0.21475946 0.23013712 0.48402821
0.65373287 0.26769689 0.32086198
0.69230298 0.32707262 0.55949036
0.14764990 0.54032110 0.66935597
0.35616589 0.57282789 0.79877395
0.36783731 0.79695989 0.44068752
0.50300101 0.67865213 0.30697094
0.59437539 0.69557345 0.53170098
0.32973765 0.75109370 0.49078259
position of ions in cartesian coordinates (Angst):
4.70556320 2.23469450 4.90724630
5.49211830 4.71904100 4.08336780
3.25150640 3.53031190 6.79234240
3.61388720 5.83555330 5.42155160
3.30495210 2.23021400 5.77984070
5.95566620 3.20890910 4.46148720
2.94629550 5.14865760 6.76147470
4.96303720 6.21893390 4.46599060
3.27221020 0.99551640 6.61075360
2.14759460 2.30137120 4.84028210
6.53732870 2.67696890 3.20861980
6.92302980 3.27072620 5.59490360
1.47649900 5.40321100 6.69355970
3.56165890 5.72827890 7.98773950
3.67837310 7.96959890 4.40687520
5.03001010 6.78652130 3.06970940
5.94375390 6.95573450 5.31700980
3.29737650 7.51093700 4.90782590
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1351
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3750426E+03 (-0.1430675E+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 = 1139.73650014
-Hartree energ DENC = -2930.58342821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54972838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00143710
eigenvalues EBANDS = -267.38360006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.04258115 eV
energy without entropy = 375.04401825 energy(sigma->0) = 375.04306018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3714414E+03 (-0.3593376E+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 = 1139.73650014
-Hartree energ DENC = -2930.58342821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54972838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00866872
eigenvalues EBANDS = -638.83510355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.60118347 eV
energy without entropy = 3.59251475 energy(sigma->0) = 3.59829390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9920908E+02 (-0.9888475E+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 = 1139.73650014
-Hartree energ DENC = -2930.58342821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54972838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01555459
eigenvalues EBANDS = -738.05107238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60789948 eV
energy without entropy = -95.62345407 energy(sigma->0) = -95.61308435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4583820E+01 (-0.4572877E+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 = 1139.73650014
-Hartree energ DENC = -2930.58342821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54972838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01942911
eigenvalues EBANDS = -742.63876674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19171933 eV
energy without entropy = -100.21114844 energy(sigma->0) = -100.19819570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9399891E-01 (-0.9395872E-01)
number of electron 50.0000108 magnetization
augmentation part 2.7003373 magnetization
Broyden mixing:
rms(total) = 0.22556E+01 rms(broyden)= 0.22547E+01
rms(prec ) = 0.27592E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -2930.58342821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.54972838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01906036
eigenvalues EBANDS = -742.73239690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28571824 eV
energy without entropy = -100.30477860 energy(sigma->0) = -100.29207169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8602477E+01 (-0.3093274E+01)
number of electron 50.0000092 magnetization
augmentation part 2.1326465 magnetization
Broyden mixing:
rms(total) = 0.11742E+01 rms(broyden)= 0.11738E+01
rms(prec ) = 0.13054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
1.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3033.09300492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.26215178
PAW double counting = 3137.01433379 -3075.39244566
entropy T*S EENTRO = 0.02211467
eigenvalues EBANDS = -636.86804270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68324170 eV
energy without entropy = -91.70535637 energy(sigma->0) = -91.69061326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8248443E+00 (-0.1707947E+00)
number of electron 50.0000091 magnetization
augmentation part 2.0429048 magnetization
Broyden mixing:
rms(total) = 0.48078E+00 rms(broyden)= 0.48071E+00
rms(prec ) = 0.58596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
1.1248 1.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3059.94648619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36895248
PAW double counting = 4812.62317077 -4751.11930368
entropy T*S EENTRO = 0.02052923
eigenvalues EBANDS = -611.17691137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85839743 eV
energy without entropy = -90.87892666 energy(sigma->0) = -90.86524051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3812417E+00 (-0.5334294E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0632270 magnetization
Broyden mixing:
rms(total) = 0.16575E+00 rms(broyden)= 0.16574E+00
rms(prec ) = 0.22759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.1884 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3075.72387274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61405245
PAW double counting = 5550.80030589 -5489.29644321
entropy T*S EENTRO = 0.01710233
eigenvalues EBANDS = -596.25995178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47715572 eV
energy without entropy = -90.49425805 energy(sigma->0) = -90.48285650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9093910E-01 (-0.1308825E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0652460 magnetization
Broyden mixing:
rms(total) = 0.42100E-01 rms(broyden)= 0.42079E-01
rms(prec ) = 0.87286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
2.4212 1.0947 1.0947 1.6389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3092.20967452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62270678
PAW double counting = 5848.59100254 -5787.13966575
entropy T*S EENTRO = 0.01524592
eigenvalues EBANDS = -580.63748294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38621662 eV
energy without entropy = -90.40146254 energy(sigma->0) = -90.39129860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1017904E-01 (-0.4712941E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0551415 magnetization
Broyden mixing:
rms(total) = 0.31029E-01 rms(broyden)= 0.31017E-01
rms(prec ) = 0.54817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
2.4940 2.4940 0.9493 1.1527 1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3102.19209228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01313197
PAW double counting = 5863.19173331 -5801.75328718
entropy T*S EENTRO = 0.01431520
eigenvalues EBANDS = -571.02148993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37603758 eV
energy without entropy = -90.39035278 energy(sigma->0) = -90.38080931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4571869E-02 (-0.1329296E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0625377 magnetization
Broyden mixing:
rms(total) = 0.16520E-01 rms(broyden)= 0.16512E-01
rms(prec ) = 0.31487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6059
2.6957 2.2257 0.9382 1.4834 1.1460 1.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3103.70040358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92305423
PAW double counting = 5773.47991438 -5711.99344170
entropy T*S EENTRO = 0.01395331
eigenvalues EBANDS = -569.47533741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38060945 eV
energy without entropy = -90.39456275 energy(sigma->0) = -90.38526055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2051982E-02 (-0.2496437E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0625672 magnetization
Broyden mixing:
rms(total) = 0.12697E-01 rms(broyden)= 0.12696E-01
rms(prec ) = 0.22373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7512
3.4364 2.6494 1.7550 0.9555 1.1468 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3106.16827306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01066279
PAW double counting = 5793.87236949 -5732.38540689
entropy T*S EENTRO = 0.01362104
eigenvalues EBANDS = -567.09728614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38266143 eV
energy without entropy = -90.39628247 energy(sigma->0) = -90.38720178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.4694431E-02 (-0.3569085E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0582559 magnetization
Broyden mixing:
rms(total) = 0.69191E-02 rms(broyden)= 0.69116E-02
rms(prec ) = 0.11352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7405
3.9214 2.5437 2.2103 0.9466 1.0963 1.0963 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3108.41563751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04868877
PAW double counting = 5800.90983312 -5739.42352312
entropy T*S EENTRO = 0.01328352
eigenvalues EBANDS = -564.89165198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38735586 eV
energy without entropy = -90.40063938 energy(sigma->0) = -90.39178370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1754896E-02 (-0.4648270E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0588747 magnetization
Broyden mixing:
rms(total) = 0.50706E-02 rms(broyden)= 0.50702E-02
rms(prec ) = 0.81288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8201
4.6130 2.5663 2.5663 1.2182 1.2182 0.9043 1.0363 1.1291 1.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3108.83456497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05512653
PAW double counting = 5803.06326948 -5741.57454495
entropy T*S EENTRO = 0.01330539
eigenvalues EBANDS = -564.48335357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38911076 eV
energy without entropy = -90.40241615 energy(sigma->0) = -90.39354589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3343212E-02 (-0.8397435E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0591778 magnetization
Broyden mixing:
rms(total) = 0.39417E-02 rms(broyden)= 0.39395E-02
rms(prec ) = 0.55177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8835
5.8576 2.7005 2.4487 1.6636 1.0763 1.0763 1.0751 1.0751 0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3109.26870682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06139428
PAW double counting = 5804.92709136 -5743.44120165
entropy T*S EENTRO = 0.01341669
eigenvalues EBANDS = -564.05609917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39245397 eV
energy without entropy = -90.40587066 energy(sigma->0) = -90.39692620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.7227109E-03 (-0.1647221E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0599382 magnetization
Broyden mixing:
rms(total) = 0.30796E-02 rms(broyden)= 0.30790E-02
rms(prec ) = 0.42030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8241
6.0088 2.6595 2.6595 1.7339 1.0998 1.0998 1.0231 1.0231 0.8673 0.9452
0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3109.12929402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04729202
PAW double counting = 5799.27087880 -5737.78293311
entropy T*S EENTRO = 0.01339914
eigenvalues EBANDS = -564.18417084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39317668 eV
energy without entropy = -90.40657582 energy(sigma->0) = -90.39764306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.5040968E-03 (-0.1040146E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0601835 magnetization
Broyden mixing:
rms(total) = 0.13975E-02 rms(broyden)= 0.13959E-02
rms(prec ) = 0.21680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
6.7837 3.0580 2.3872 2.3872 1.5866 1.0714 1.0714 1.1109 1.1109 0.9182
1.0012 1.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3109.12757775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04600763
PAW double counting = 5800.47895042 -5738.99100894
entropy T*S EENTRO = 0.01335009
eigenvalues EBANDS = -564.18505356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39368078 eV
energy without entropy = -90.40703087 energy(sigma->0) = -90.39813081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.7017639E-03 (-0.1279136E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0596416 magnetization
Broyden mixing:
rms(total) = 0.11967E-02 rms(broyden)= 0.11959E-02
rms(prec ) = 0.15440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.3289 3.7203 2.6140 2.2444 1.4931 1.0348 1.0348 1.0758 1.0758 0.9101
0.9101 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3109.07979656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04279514
PAW double counting = 5801.70261410 -5740.21560745
entropy T*S EENTRO = 0.01333471
eigenvalues EBANDS = -564.22937382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39438254 eV
energy without entropy = -90.40771725 energy(sigma->0) = -90.39882745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6527922E-04 (-0.8678970E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0597534 magnetization
Broyden mixing:
rms(total) = 0.88226E-03 rms(broyden)= 0.88221E-03
rms(prec ) = 0.11150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9343
7.4373 3.8156 2.5357 2.3063 1.5574 1.0812 1.0812 1.1193 1.1193 1.1129
1.1129 0.9123 0.9444 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3109.06169110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04139412
PAW double counting = 5801.30219408 -5739.81469091
entropy T*S EENTRO = 0.01334384
eigenvalues EBANDS = -564.24664917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39444782 eV
energy without entropy = -90.40779166 energy(sigma->0) = -90.39889577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7600286E-04 (-0.1802478E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0599581 magnetization
Broyden mixing:
rms(total) = 0.61501E-03 rms(broyden)= 0.61453E-03
rms(prec ) = 0.79914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
7.5548 4.2540 2.5493 2.5493 1.8072 1.1317 1.1317 1.1420 1.1420 1.0855
0.9395 1.0022 1.0022 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3109.03792790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04044956
PAW double counting = 5800.68500142 -5739.19717114
entropy T*S EENTRO = 0.01336058
eigenvalues EBANDS = -564.26988766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39452382 eV
energy without entropy = -90.40788440 energy(sigma->0) = -90.39897735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3677143E-04 (-0.4623188E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0598830 magnetization
Broyden mixing:
rms(total) = 0.32584E-03 rms(broyden)= 0.32576E-03
rms(prec ) = 0.42703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9814
7.7276 4.6533 2.8338 2.6433 2.0043 1.5692 1.0753 1.0753 1.0483 1.0483
1.1151 1.1151 0.9220 0.9220 0.9751 0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3109.04611310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04113658
PAW double counting = 5800.92528070 -5739.43772910
entropy T*S EENTRO = 0.01336175
eigenvalues EBANDS = -564.26214876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39456059 eV
energy without entropy = -90.40792235 energy(sigma->0) = -90.39901451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.2053327E-04 (-0.5065512E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0598174 magnetization
Broyden mixing:
rms(total) = 0.22095E-03 rms(broyden)= 0.22068E-03
rms(prec ) = 0.27288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9592
7.9051 4.8367 2.8785 2.6214 2.0643 1.7658 1.1197 1.1197 1.0236 1.0236
1.1018 1.1018 1.0223 1.0223 0.9042 0.8983 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3109.05375225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04170299
PAW double counting = 5801.05224085 -5739.56479161
entropy T*S EENTRO = 0.01336356
eigenvalues EBANDS = -564.25499599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39458113 eV
energy without entropy = -90.40794469 energy(sigma->0) = -90.39903565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4058330E-05 (-0.1368040E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0598174 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.73650014
-Hartree energ DENC = -3109.05819898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04192656
PAW double counting = 5801.08147116 -5739.59408021
entropy T*S EENTRO = 0.01336025
eigenvalues EBANDS = -564.25071531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39458519 eV
energy without entropy = -90.40794544 energy(sigma->0) = -90.39903860
--------------------------------------------------------------------------------------------------------
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 -79.6010 2 -79.4680 3 -79.6879 4 -79.6479 5 -93.1309
6 -92.9318 7 -93.1808 8 -93.3686 9 -39.6968 10 -39.6329
11 -39.5042 12 -39.5060 13 -39.7192 14 -39.6989 15 -40.7340
16 -39.7196 17 -39.7110 18 -41.1833
E-fermi : -5.6032 XC(G=0): -2.5685 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2523 2.00000
2 -23.7373 2.00000
3 -23.6576 2.00000
4 -23.1110 2.00000
5 -14.3106 2.00000
6 -13.1056 2.00000
7 -12.9708 2.00000
8 -11.2591 2.00000
9 -10.7470 2.00000
10 -9.9304 2.00000
11 -9.5728 2.00000
12 -9.2294 2.00000
13 -9.1170 2.00000
14 -8.8296 2.00000
15 -8.4595 2.00000
16 -8.4374 2.00000
17 -8.0291 2.00000
18 -7.4989 2.00000
19 -7.4277 2.00000
20 -7.0553 2.00000
21 -6.9316 2.00000
22 -6.4304 2.00000
23 -6.1724 2.00043
24 -6.0664 2.00507
25 -5.7707 1.99801
26 -0.0038 0.00000
27 0.2495 0.00000
28 0.4497 0.00000
29 0.6551 0.00000
30 0.8156 0.00000
31 1.3096 0.00000
32 1.4050 0.00000
33 1.4614 0.00000
34 1.5857 0.00000
35 1.7166 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2526 2.00000
2 -23.7379 2.00000
3 -23.6581 2.00000
4 -23.1116 2.00000
5 -14.3108 2.00000
6 -13.1060 2.00000
7 -12.9711 2.00000
8 -11.2596 2.00000
9 -10.7473 2.00000
10 -9.9297 2.00000
11 -9.5741 2.00000
12 -9.2299 2.00000
13 -9.1183 2.00000
14 -8.8293 2.00000
15 -8.4606 2.00000
16 -8.4373 2.00000
17 -8.0295 2.00000
18 -7.4997 2.00000
19 -7.4286 2.00000
20 -7.0562 2.00000
21 -6.9326 2.00000
22 -6.4312 2.00000
23 -6.1729 2.00042
24 -6.0667 2.00503
25 -5.7738 2.00478
26 0.1510 0.00000
27 0.2729 0.00000
28 0.4218 0.00000
29 0.6819 0.00000
30 0.7864 0.00000
31 1.0021 0.00000
32 1.3622 0.00000
33 1.4056 0.00000
34 1.5665 0.00000
35 1.7447 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2527 2.00000
2 -23.7379 2.00000
3 -23.6581 2.00000
4 -23.1115 2.00000
5 -14.3092 2.00000
6 -13.1109 2.00000
7 -12.9712 2.00000
8 -11.2488 2.00000
9 -10.7438 2.00000
10 -9.9459 2.00000
11 -9.5777 2.00000
12 -9.2398 2.00000
13 -9.1185 2.00000
14 -8.8301 2.00000
15 -8.4578 2.00000
16 -8.4074 2.00000
17 -8.0418 2.00000
18 -7.4906 2.00000
19 -7.4218 2.00000
20 -7.0613 2.00000
21 -6.9293 2.00000
22 -6.4369 2.00000
23 -6.1855 2.00030
24 -6.0760 2.00416
25 -5.7646 1.98371
26 0.1049 0.00000
27 0.3196 0.00000
28 0.4938 0.00000
29 0.5779 0.00000
30 0.9360 0.00000
31 1.2384 0.00000
32 1.2885 0.00000
33 1.4172 0.00000
34 1.6240 0.00000
35 1.6563 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2527 2.00000
2 -23.7379 2.00000
3 -23.6580 2.00000
4 -23.1115 2.00000
5 -14.3109 2.00000
6 -13.1060 2.00000
7 -12.9711 2.00000
8 -11.2596 2.00000
9 -10.7474 2.00000
10 -9.9308 2.00000
11 -9.5732 2.00000
12 -9.2300 2.00000
13 -9.1183 2.00000
14 -8.8298 2.00000
15 -8.4587 2.00000
16 -8.4378 2.00000
17 -8.0303 2.00000
18 -7.4996 2.00000
19 -7.4286 2.00000
20 -7.0566 2.00000
21 -6.9304 2.00000
22 -6.4313 2.00000
23 -6.1750 2.00040
24 -6.0671 2.00500
25 -5.7722 2.00136
26 0.1362 0.00000
27 0.2471 0.00000
28 0.4968 0.00000
29 0.6157 0.00000
30 0.8198 0.00000
31 0.8639 0.00000
32 1.3541 0.00000
33 1.5529 0.00000
34 1.6799 0.00000
35 1.7015 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2526 2.00000
2 -23.7379 2.00000
3 -23.6580 2.00000
4 -23.1115 2.00000
5 -14.3092 2.00000
6 -13.1111 2.00000
7 -12.9712 2.00000
8 -11.2487 2.00000
9 -10.7433 2.00000
10 -9.9448 2.00000
11 -9.5786 2.00000
12 -9.2400 2.00000
13 -9.1193 2.00000
14 -8.8294 2.00000
15 -8.4581 2.00000
16 -8.4069 2.00000
17 -8.0418 2.00000
18 -7.4903 2.00000
19 -7.4222 2.00000
20 -7.0615 2.00000
21 -6.9298 2.00000
22 -6.4364 2.00000
23 -6.1855 2.00030
24 -6.0753 2.00422
25 -5.7670 1.98962
26 0.2766 0.00000
27 0.3320 0.00000
28 0.5546 0.00000
29 0.6014 0.00000
30 0.8761 0.00000
31 0.9407 0.00000
32 1.3289 0.00000
33 1.4101 0.00000
34 1.4659 0.00000
35 1.6299 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2526 2.00000
2 -23.7379 2.00000
3 -23.6581 2.00000
4 -23.1115 2.00000
5 -14.3093 2.00000
6 -13.1110 2.00000
7 -12.9710 2.00000
8 -11.2488 2.00000
9 -10.7436 2.00000
10 -9.9460 2.00000
11 -9.5777 2.00000
12 -9.2401 2.00000
13 -9.1194 2.00000
14 -8.8299 2.00000
15 -8.4564 2.00000
16 -8.4074 2.00000
17 -8.0425 2.00000
18 -7.4905 2.00000
19 -7.4218 2.00000
20 -7.0615 2.00000
21 -6.9274 2.00000
22 -6.4368 2.00000
23 -6.1869 2.00029
24 -6.0759 2.00417
25 -5.7654 1.98571
26 0.2257 0.00000
27 0.3614 0.00000
28 0.4350 0.00000
29 0.6244 0.00000
30 0.9419 0.00000
31 1.0016 0.00000
32 1.2706 0.00000
33 1.4242 0.00000
34 1.5799 0.00000
35 1.6465 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2525 2.00000
2 -23.7377 2.00000
3 -23.6582 2.00000
4 -23.1116 2.00000
5 -14.3108 2.00000
6 -13.1060 2.00000
7 -12.9711 2.00000
8 -11.2597 2.00000
9 -10.7471 2.00000
10 -9.9296 2.00000
11 -9.5741 2.00000
12 -9.2301 2.00000
13 -9.1191 2.00000
14 -8.8291 2.00000
15 -8.4592 2.00000
16 -8.4372 2.00000
17 -8.0301 2.00000
18 -7.4997 2.00000
19 -7.4289 2.00000
20 -7.0567 2.00000
21 -6.9308 2.00000
22 -6.4311 2.00000
23 -6.1745 2.00041
24 -6.0665 2.00505
25 -5.7746 2.00653
26 0.1863 0.00000
27 0.2839 0.00000
28 0.5454 0.00000
29 0.6800 0.00000
30 0.8160 0.00000
31 0.9595 0.00000
32 1.2352 0.00000
33 1.3908 0.00000
34 1.5110 0.00000
35 1.6323 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2521 2.00000
2 -23.7375 2.00000
3 -23.6578 2.00000
4 -23.1111 2.00000
5 -14.3091 2.00000
6 -13.1108 2.00000
7 -12.9709 2.00000
8 -11.2482 2.00000
9 -10.7429 2.00000
10 -9.9445 2.00000
11 -9.5783 2.00000
12 -9.2398 2.00000
13 -9.1199 2.00000
14 -8.8288 2.00000
15 -8.4564 2.00000
16 -8.4066 2.00000
17 -8.0420 2.00000
18 -7.4899 2.00000
19 -7.4215 2.00000
20 -7.0612 2.00000
21 -6.9276 2.00000
22 -6.4359 2.00000
23 -6.1865 2.00030
24 -6.0746 2.00428
25 -5.7674 1.99042
26 0.3100 0.00000
27 0.3731 0.00000
28 0.5364 0.00000
29 0.6208 0.00000
30 0.9678 0.00000
31 1.0367 0.00000
32 1.2383 0.00000
33 1.2985 0.00000
34 1.5478 0.00000
35 1.5857 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
13.665 -16.743 -0.045 -0.020 0.007 0.057 0.025 -0.009
-16.743 20.543 0.058 0.025 -0.009 -0.073 -0.032 0.012
-0.045 0.058 -10.239 0.014 -0.041 12.646 -0.019 0.055
-0.020 0.025 0.014 -10.234 0.061 -0.019 12.639 -0.081
0.007 -0.009 -0.041 0.061 -10.322 0.055 -0.081 12.758
0.057 -0.073 12.646 -0.019 0.055 -15.538 0.025 -0.074
0.025 -0.032 -0.019 12.639 -0.081 0.025 -15.529 0.109
-0.009 0.012 0.055 -0.081 12.758 -0.074 0.109 -15.688
total augmentation occupancy for first ion, spin component: 1
3.001 0.568 0.159 0.068 -0.023 0.064 0.028 -0.009
0.568 0.139 0.148 0.065 -0.024 0.030 0.013 -0.004
0.159 0.148 2.272 -0.031 0.080 0.287 -0.020 0.056
0.068 0.065 -0.031 2.284 -0.114 -0.020 0.284 -0.082
-0.023 -0.024 0.080 -0.114 2.443 0.056 -0.083 0.403
0.064 0.030 0.287 -0.020 0.056 0.041 -0.006 0.016
0.028 0.013 -0.020 0.284 -0.083 -0.006 0.041 -0.023
-0.009 -0.004 0.056 -0.082 0.403 0.016 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 54.18702 1297.40274 -211.85539 -63.83565 -103.29723 -735.98726
Hartree 787.05709 1718.32175 603.67815 -53.57873 -65.66673 -484.37453
E(xc) -204.61834 -203.85504 -204.90769 -0.11924 -0.20228 -0.66267
Local -1420.92562 -3572.37612 -981.04914 117.75487 164.28645 1198.09612
n-local 12.87500 14.36035 15.99438 1.31733 0.24983 0.22205
augment 7.87407 6.85887 7.80561 -0.20076 0.12243 0.72584
Kinetic 752.37183 732.70380 758.11786 -3.81666 4.78218 23.36018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6458872 0.9494063 -4.6831624 -2.4788482 0.2746434 1.3797290
in kB -5.8413578 1.5211173 -7.5032566 -3.9715544 0.4400274 2.2105706
external PRESSURE = -3.9411657 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
-----------------------------------------------------------------------------------------------
-.436E+02 0.197E+03 0.653E+02 0.465E+02 -.216E+03 -.734E+02 -.314E+01 0.185E+02 0.822E+01 0.505E-04 -.137E-03 0.326E-04
-.122E+03 -.377E+02 0.157E+03 0.123E+03 0.389E+02 -.174E+03 -.775E+00 -.146E+01 0.165E+02 0.198E-03 0.136E-03 -.270E-03
0.700E+02 0.686E+02 -.198E+03 -.649E+02 -.748E+02 0.218E+03 -.519E+01 0.621E+01 -.201E+02 -.844E-04 -.151E-03 0.774E-03
0.101E+03 -.130E+03 0.908E+01 -.111E+03 0.135E+03 -.174E+02 0.102E+02 -.517E+01 0.815E+01 0.106E-03 0.409E-03 0.780E-04
0.116E+03 0.145E+03 -.104E+02 -.119E+03 -.147E+03 0.100E+02 0.277E+01 0.188E+01 0.245E+00 -.405E-03 0.629E-03 0.923E-03
-.170E+03 0.759E+02 0.396E+02 0.174E+03 -.757E+02 -.401E+02 -.322E+01 -.352E+00 0.556E+00 0.259E-03 0.238E-03 -.161E-03
0.108E+03 -.848E+02 -.139E+03 -.110E+03 0.863E+02 0.141E+03 0.158E+01 -.151E+01 -.255E+01 -.494E-04 -.109E-02 0.587E-03
-.637E+02 -.165E+03 0.631E+02 0.710E+02 0.165E+03 -.646E+02 -.714E+01 -.226E+00 0.182E+01 0.340E-03 0.195E-03 -.224E-03
0.109E+02 0.422E+02 -.273E+02 -.109E+02 -.448E+02 0.290E+02 0.671E-01 0.264E+01 -.178E+01 -.455E-04 -.202E-04 0.449E-04
0.458E+02 0.151E+02 0.275E+02 -.482E+02 -.150E+02 -.295E+02 0.243E+01 -.149E+00 0.198E+01 -.384E-04 -.569E-05 0.386E-04
-.313E+02 0.224E+02 0.416E+02 0.326E+02 -.238E+02 -.443E+02 -.125E+01 0.111E+01 0.276E+01 0.309E-04 -.951E-05 -.533E-04
-.464E+02 0.697E+01 -.290E+02 0.485E+02 -.689E+01 0.313E+02 -.203E+01 -.136E+00 -.238E+01 0.458E-04 0.210E-04 0.291E-04
0.514E+02 -.146E+02 -.115E+02 -.544E+02 0.151E+02 0.114E+02 0.310E+01 -.539E+00 0.144E+00 -.364E-04 -.232E-04 0.755E-04
-.728E+01 -.239E+02 -.489E+02 0.856E+01 0.251E+02 0.515E+02 -.132E+01 -.123E+01 -.262E+01 -.193E-04 -.116E-04 0.547E-04
0.278E+01 -.397E+02 0.239E+02 -.116E+01 0.431E+02 -.267E+02 -.205E+01 -.295E+01 0.300E+01 -.557E-05 0.397E-04 0.379E-04
-.739E+01 -.286E+02 0.461E+02 0.700E+01 0.298E+02 -.485E+02 -.319E+00 -.104E+01 0.287E+01 0.222E-04 0.346E-04 -.262E-04
-.386E+02 -.338E+02 -.189E+02 0.406E+02 0.353E+02 0.207E+02 -.210E+01 -.154E+01 -.177E+01 -.167E-04 0.266E-04 -.765E-05
0.304E+02 -.315E+02 -.264E+01 -.328E+02 0.298E+02 0.521E+01 0.258E+01 0.269E+01 -.312E+01 0.596E-05 0.136E-03 -.383E-05
-----------------------------------------------------------------------------------------------
0.575E+01 -.168E+02 -.120E+02 -.142E-13 0.533E-13 -.249E-13 -.575E+01 0.168E+02 0.120E+02 0.359E-03 0.421E-03 0.193E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70556 2.23469 4.90725 -0.228137 0.031816 0.078578
5.49212 4.71904 4.08337 0.294873 -0.199173 -0.028871
3.25151 3.53031 6.79234 -0.073656 -0.009578 0.040060
3.61389 5.83555 5.42155 0.295103 -0.250874 -0.205010
3.30495 2.23021 5.77984 0.129952 0.000639 -0.091972
5.95567 3.20891 4.46149 0.196255 -0.194901 -0.006235
2.94630 5.14866 6.76147 0.161662 -0.002706 -0.162097
4.96304 6.21893 4.46599 0.075073 -0.697267 0.330015
3.27221 0.99552 6.61075 0.015712 0.058812 -0.036115
2.14759 2.30137 4.84028 0.039041 -0.040449 0.002405
6.53733 2.67697 3.20862 0.086307 -0.235444 0.026208
6.92303 3.27073 5.59490 0.047723 -0.053784 -0.021141
1.47650 5.40321 6.69356 0.094807 -0.043991 0.005691
3.56166 5.72828 7.98774 -0.036511 -0.007921 -0.029733
3.67837 7.96960 4.40688 -0.426214 0.453153 0.156012
5.03001 6.78652 3.06971 -0.707027 0.162293 0.444889
5.94375 6.95573 5.31701 -0.162699 0.020096 0.041870
3.29738 7.51094 4.90783 0.197734 1.009278 -0.544554
-----------------------------------------------------------------------------------
total drift: 0.002079 -0.008373 0.008515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3945851865 eV
energy without entropy= -90.4079454392 energy(sigma->0) = -90.39903860
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.968 0.005 4.210
2 1.236 2.990 0.005 4.231
3 1.238 2.967 0.005 4.210
4 1.236 2.968 0.005 4.208
5 0.672 0.952 0.300 1.924
6 0.673 0.965 0.316 1.953
7 0.671 0.951 0.303 1.925
8 0.667 0.921 0.291 1.879
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.69 1.23 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.416
User time (sec): 158.513
System time (sec): 0.904
Elapsed time (sec): 159.596
Maximum memory used (kb): 887732.
Average memory used (kb): N/A
Minor page faults: 146456
Major page faults: 0
Voluntary context switches: 5673