iterations/neb0_image02_iter50_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 22:48:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.236 0.475- 5 1.64 6 1.64
2 0.544 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.377 0.660- 5 1.64 7 1.64
4 0.282 0.636 0.601- 18 0.95 7 1.66
5 0.329 0.245 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.268 0.517 0.716- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.529 0.639 0.380- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.323 0.123 0.648- 5 1.49
10 0.213 0.253 0.470- 5 1.49
11 0.667 0.259 0.323- 6 1.48
12 0.684 0.353 0.551- 6 1.49
13 0.122 0.499 0.737- 7 1.49
14 0.341 0.553 0.840- 7 1.49
15 0.387 0.677 0.358- 8 1.49
16 0.613 0.699 0.274- 8 1.49
17 0.574 0.690 0.513- 8 1.49
18 0.338 0.712 0.615- 4 0.95
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)
0.467917420 0.236319210 0.475131650
0.544259490 0.474944990 0.374086520
0.334079440 0.376928620 0.660379220
0.281790690 0.636183390 0.601367940
0.329197390 0.244858620 0.562959700
0.595623000 0.330601520 0.432216570
0.267550880 0.516629060 0.715607620
0.529126510 0.638701910 0.380200490
0.322830560 0.122884740 0.647864760
0.213219230 0.252736340 0.469540830
0.667053610 0.259003830 0.323497740
0.683759190 0.353451370 0.550679770
0.121584480 0.498505750 0.737363700
0.340857400 0.552605890 0.839852070
0.386660440 0.676703920 0.358139980
0.613243890 0.699121730 0.273711140
0.573791310 0.690061160 0.513147820
0.337541230 0.712275880 0.615310480
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)
0.46791742 0.23631921 0.47513165
0.54425949 0.47494499 0.37408652
0.33407944 0.37692862 0.66037922
0.28179069 0.63618339 0.60136794
0.32919739 0.24485862 0.56295970
0.59562300 0.33060152 0.43221657
0.26755088 0.51662906 0.71560762
0.52912651 0.63870191 0.38020049
0.32283056 0.12288474 0.64786476
0.21321923 0.25273634 0.46954083
0.66705361 0.25900383 0.32349774
0.68375919 0.35345137 0.55067977
0.12158448 0.49850575 0.73736370
0.34085740 0.55260589 0.83985207
0.38666044 0.67670392 0.35813998
0.61324389 0.69912173 0.27371114
0.57379131 0.69006116 0.51314782
0.33754123 0.71227588 0.61531048
position of ions in cartesian coordinates (Angst):
4.67917420 2.36319210 4.75131650
5.44259490 4.74944990 3.74086520
3.34079440 3.76928620 6.60379220
2.81790690 6.36183390 6.01367940
3.29197390 2.44858620 5.62959700
5.95623000 3.30601520 4.32216570
2.67550880 5.16629060 7.15607620
5.29126510 6.38701910 3.80200490
3.22830560 1.22884740 6.47864760
2.13219230 2.52736340 4.69540830
6.67053610 2.59003830 3.23497740
6.83759190 3.53451370 5.50679770
1.21584480 4.98505750 7.37363700
3.40857400 5.52605890 8.39852070
3.86660440 6.76703920 3.58139980
6.13243890 6.99121730 2.73711140
5.73791310 6.90061160 5.13147820
3.37541230 7.12275880 6.15310480
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3683112E+03 (-0.1429857E+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 = 912.97183885
-Hartree energ DENC = -2706.69110332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93752083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00566727
eigenvalues EBANDS = -270.62624402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.31116305 eV
energy without entropy = 368.31683033 energy(sigma->0) = 368.31305215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3636529E+03 (-0.3488593E+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 = 912.97183885
-Hartree energ DENC = -2706.69110332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93752083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00402566
eigenvalues EBANDS = -634.28885690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.65824311 eV
energy without entropy = 4.65421745 energy(sigma->0) = 4.65690122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003248E+03 (-0.9998996E+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 = 912.97183885
-Hartree energ DENC = -2706.69110332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93752083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01794510
eigenvalues EBANDS = -734.62756565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66654620 eV
energy without entropy = -95.68449130 energy(sigma->0) = -95.67252790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4526450E+01 (-0.4516132E+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 = 912.97183885
-Hartree energ DENC = -2706.69110332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93752083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02496785
eigenvalues EBANDS = -739.16103800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19299580 eV
energy without entropy = -100.21796365 energy(sigma->0) = -100.20131842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8749116E-01 (-0.8744955E-01)
number of electron 49.9999883 magnetization
augmentation part 2.6773605 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2706.69110332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93752083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02449762
eigenvalues EBANDS = -739.24805893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28048696 eV
energy without entropy = -100.30498458 energy(sigma->0) = -100.28865284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8639175E+01 (-0.3104367E+01)
number of electron 49.9999901 magnetization
augmentation part 2.1156217 magnetization
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2809.93673903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69092135
PAW double counting = 3103.51675853 -3041.93726762
entropy T*S EENTRO = 0.02000731
eigenvalues EBANDS = -632.60198286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64131228 eV
energy without entropy = -91.66131959 energy(sigma->0) = -91.64798139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8229873E+00 (-0.1843757E+00)
number of electron 49.9999903 magnetization
augmentation part 2.0266994 magnetization
Broyden mixing:
rms(total) = 0.48359E+00 rms(broyden)= 0.48352E+00
rms(prec ) = 0.59152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
1.1431 1.3727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2836.41855110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78781535
PAW double counting = 4732.92356917 -4671.46300232
entropy T*S EENTRO = 0.01919440
eigenvalues EBANDS = -607.27434051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81832496 eV
energy without entropy = -90.83751936 energy(sigma->0) = -90.82472309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3881024E+00 (-0.5564499E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0499968 magnetization
Broyden mixing:
rms(total) = 0.16994E+00 rms(broyden)= 0.16993E+00
rms(prec ) = 0.23286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2028 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2851.48655636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01686516
PAW double counting = 5435.14694871 -5373.68917967
entropy T*S EENTRO = 0.01807993
eigenvalues EBANDS = -593.04337034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43022253 eV
energy without entropy = -90.44830246 energy(sigma->0) = -90.43624917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9218764E-01 (-0.1413743E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0533146 magnetization
Broyden mixing:
rms(total) = 0.43493E-01 rms(broyden)= 0.43470E-01
rms(prec ) = 0.87695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
2.3631 1.1064 1.1064 1.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2867.92211259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06434017
PAW double counting = 5744.74396359 -5683.34359787
entropy T*S EENTRO = 0.01788911
eigenvalues EBANDS = -577.50550734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33803489 eV
energy without entropy = -90.35592400 energy(sigma->0) = -90.34399793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6732580E-02 (-0.4620404E-02)
number of electron 49.9999903 magnetization
augmentation part 2.0426156 magnetization
Broyden mixing:
rms(total) = 0.31894E-01 rms(broyden)= 0.31881E-01
rms(prec ) = 0.55306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
2.2952 2.2952 0.9173 1.1211 1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2876.80927523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43167777
PAW double counting = 5776.95450878 -5715.56769340
entropy T*S EENTRO = 0.01755656
eigenvalues EBANDS = -568.96506683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33130231 eV
energy without entropy = -90.34885887 energy(sigma->0) = -90.33715450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3789704E-02 (-0.7292484E-03)
number of electron 49.9999903 magnetization
augmentation part 2.0449745 magnetization
Broyden mixing:
rms(total) = 0.14289E-01 rms(broyden)= 0.14287E-01
rms(prec ) = 0.33167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
2.7029 1.9395 1.0298 1.1984 1.2322 1.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2878.14178374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39143391
PAW double counting = 5724.09748353 -5662.67708432
entropy T*S EENTRO = 0.01749608
eigenvalues EBANDS = -567.62962752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33509202 eV
energy without entropy = -90.35258809 energy(sigma->0) = -90.34092404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3353195E-02 (-0.6593964E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0486781 magnetization
Broyden mixing:
rms(total) = 0.12662E-01 rms(broyden)= 0.12653E-01
rms(prec ) = 0.23147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.7306 2.5558 0.9489 1.1392 1.1392 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2880.68874240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46649997
PAW double counting = 5723.82393368 -5662.39131084
entropy T*S EENTRO = 0.01756345
eigenvalues EBANDS = -565.17337911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33844521 eV
energy without entropy = -90.35600866 energy(sigma->0) = -90.34429969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2785506E-02 (-0.1306856E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0479038 magnetization
Broyden mixing:
rms(total) = 0.76903E-02 rms(broyden)= 0.76894E-02
rms(prec ) = 0.15020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6840
3.5077 2.5308 2.1250 0.9318 1.0920 1.0920 1.0962 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2881.47492244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44589592
PAW double counting = 5703.82359160 -5642.38644076
entropy T*S EENTRO = 0.01743139
eigenvalues EBANDS = -564.37377647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34123072 eV
energy without entropy = -90.35866210 energy(sigma->0) = -90.34704118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3166592E-02 (-0.1335832E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0465915 magnetization
Broyden mixing:
rms(total) = 0.55098E-02 rms(broyden)= 0.55071E-02
rms(prec ) = 0.89963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7234
4.3980 2.4393 2.4393 1.0162 1.0162 1.1417 1.1417 1.0404 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2883.00590711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48417275
PAW double counting = 5715.58037406 -5654.14368894
entropy T*S EENTRO = 0.01730650
eigenvalues EBANDS = -562.88364462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34439731 eV
energy without entropy = -90.36170381 energy(sigma->0) = -90.35016614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2387272E-02 (-0.4030599E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0456795 magnetization
Broyden mixing:
rms(total) = 0.39946E-02 rms(broyden)= 0.39933E-02
rms(prec ) = 0.60559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
5.2257 2.6937 2.2538 1.4607 1.0829 1.0829 1.0937 1.0937 0.9248 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2883.50517499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49652769
PAW double counting = 5720.23674242 -5658.80321124
entropy T*S EENTRO = 0.01732271
eigenvalues EBANDS = -562.39598120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34678458 eV
energy without entropy = -90.36410729 energy(sigma->0) = -90.35255882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1374317E-02 (-0.5973177E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0473882 magnetization
Broyden mixing:
rms(total) = 0.33474E-02 rms(broyden)= 0.33441E-02
rms(prec ) = 0.47048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8745
5.8422 2.9279 2.6168 1.8321 1.0438 1.0438 1.1550 1.1550 1.2028 0.9099
0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2883.39303576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47999350
PAW double counting = 5713.91176228 -5652.47424277
entropy T*S EENTRO = 0.01734865
eigenvalues EBANDS = -562.49697485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34815890 eV
energy without entropy = -90.36550755 energy(sigma->0) = -90.35394178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.8723612E-03 (-0.1839942E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0472764 magnetization
Broyden mixing:
rms(total) = 0.17562E-02 rms(broyden)= 0.17555E-02
rms(prec ) = 0.23123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
6.2814 2.9502 2.4779 2.0066 1.0157 1.0157 1.1316 1.1316 1.0192 1.0192
0.9578 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2883.48834716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48144506
PAW double counting = 5716.73220030 -5655.29540538
entropy T*S EENTRO = 0.01731130
eigenvalues EBANDS = -562.40322543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34903126 eV
energy without entropy = -90.36634256 energy(sigma->0) = -90.35480169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1126494E-03 (-0.3129578E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0471319 magnetization
Broyden mixing:
rms(total) = 0.10323E-02 rms(broyden)= 0.10320E-02
rms(prec ) = 0.14617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
6.6267 3.2660 2.4789 2.4789 1.5382 1.1515 1.1515 1.0856 1.0856 0.8995
0.8995 1.0034 1.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2883.47151631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48054333
PAW double counting = 5716.70639658 -5655.26961793
entropy T*S EENTRO = 0.01731156
eigenvalues EBANDS = -562.41925118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34914391 eV
energy without entropy = -90.36645547 energy(sigma->0) = -90.35491443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2602724E-03 (-0.4449027E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0468650 magnetization
Broyden mixing:
rms(total) = 0.45850E-03 rms(broyden)= 0.45776E-03
rms(prec ) = 0.65788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9204
7.3371 4.0033 2.6320 2.2682 1.6255 0.9953 0.9953 1.1033 1.1033 1.0779
1.0779 0.9543 0.8562 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2883.46872754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48041291
PAW double counting = 5717.89738279 -5656.46074353
entropy T*S EENTRO = 0.01729684
eigenvalues EBANDS = -562.42201569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34940418 eV
energy without entropy = -90.36670102 energy(sigma->0) = -90.35516979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3827914E-04 (-0.3556467E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0468272 magnetization
Broyden mixing:
rms(total) = 0.45389E-03 rms(broyden)= 0.45383E-03
rms(prec ) = 0.60422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9453
7.4766 4.0812 2.6455 2.1331 2.1331 1.2210 1.2210 1.0420 1.0420 1.1939
1.1939 0.9745 0.9745 0.9232 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2883.46154073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48016110
PAW double counting = 5717.89652639 -5656.45994683
entropy T*S EENTRO = 0.01730015
eigenvalues EBANDS = -562.42893259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34944246 eV
energy without entropy = -90.36674261 energy(sigma->0) = -90.35520918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5687726E-04 (-0.8131485E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0468212 magnetization
Broyden mixing:
rms(total) = 0.22782E-03 rms(broyden)= 0.22763E-03
rms(prec ) = 0.29809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9851
7.7541 4.6182 2.7244 2.7244 2.0274 1.6731 1.0224 1.0224 1.1472 1.1472
1.1241 1.1241 0.9078 0.9078 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2883.45152206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47997440
PAW double counting = 5717.26492546 -5655.82836249
entropy T*S EENTRO = 0.01730920
eigenvalues EBANDS = -562.43881389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34949934 eV
energy without entropy = -90.36680854 energy(sigma->0) = -90.35526907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1503401E-04 (-0.4532257E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0469112 magnetization
Broyden mixing:
rms(total) = 0.28920E-03 rms(broyden)= 0.28908E-03
rms(prec ) = 0.36251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9364
7.7890 4.7635 2.7832 2.7832 2.0737 1.7219 1.0640 1.0640 1.0723 1.0723
1.0881 1.0881 0.9445 0.9445 0.9009 0.9009 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2883.43690187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47917719
PAW double counting = 5716.88802934 -5655.45133844
entropy T*S EENTRO = 0.01730672
eigenvalues EBANDS = -562.45277735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34951437 eV
energy without entropy = -90.36682109 energy(sigma->0) = -90.35528328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1667613E-05 (-0.6571087E-07)
number of electron 49.9999902 magnetization
augmentation part 2.0469112 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.97183885
-Hartree energ DENC = -2883.43994211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47934124
PAW double counting = 5716.96798556 -5655.53134572
entropy T*S EENTRO = 0.01730434
eigenvalues EBANDS = -562.44984940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34951604 eV
energy without entropy = -90.36682038 energy(sigma->0) = -90.35528415
--------------------------------------------------------------------------------------------------------
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 -79.6400 2 -79.6165 3 -79.7197 4 -79.6368 5 -93.1420
6 -93.0562 7 -93.0508 8 -92.6662 9 -39.6942 10 -39.6754
11 -39.5903 12 -39.5809 13 -39.6213 14 -39.7065 15 -39.5293
16 -39.6095 17 -39.7236 18 -44.2076
E-fermi : -5.7465 XC(G=0): -2.6438 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2571 2.00000
2 -24.0083 2.00000
3 -23.6544 2.00000
4 -23.3282 2.00000
5 -14.0583 2.00000
6 -13.4529 2.00000
7 -12.6022 2.00000
8 -11.5622 2.00000
9 -10.4881 2.00000
10 -9.8730 2.00000
11 -9.4490 2.00000
12 -9.3293 2.00000
13 -8.9323 2.00000
14 -8.5643 2.00000
15 -8.5175 2.00000
16 -8.1714 2.00000
17 -7.8244 2.00000
18 -7.5712 2.00000
19 -7.1058 2.00000
20 -6.8969 2.00000
21 -6.8338 2.00000
22 -6.4269 2.00002
23 -6.2550 2.00191
24 -6.1435 2.01676
25 -5.9076 1.98289
26 0.0122 0.00000
27 0.0904 0.00000
28 0.5861 0.00000
29 0.6349 0.00000
30 0.7186 0.00000
31 1.1846 0.00000
32 1.3657 0.00000
33 1.5286 0.00000
34 1.5953 0.00000
35 1.7909 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2577 2.00000
2 -24.0088 2.00000
3 -23.6548 2.00000
4 -23.3287 2.00000
5 -14.0586 2.00000
6 -13.4531 2.00000
7 -12.6026 2.00000
8 -11.5628 2.00000
9 -10.4875 2.00000
10 -9.8735 2.00000
11 -9.4504 2.00000
12 -9.3305 2.00000
13 -8.9323 2.00000
14 -8.5647 2.00000
15 -8.5170 2.00000
16 -8.1717 2.00000
17 -7.8255 2.00000
18 -7.5716 2.00000
19 -7.1082 2.00000
20 -6.8983 2.00000
21 -6.8351 2.00000
22 -6.4281 2.00002
23 -6.2567 2.00184
24 -6.1388 2.01805
25 -5.9118 1.99313
26 0.0652 0.00000
27 0.2042 0.00000
28 0.5279 0.00000
29 0.6994 0.00000
30 0.7241 0.00000
31 0.9635 0.00000
32 1.3068 0.00000
33 1.4625 0.00000
34 1.6479 0.00000
35 1.7507 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2578 2.00000
2 -24.0088 2.00000
3 -23.6548 2.00000
4 -23.3287 2.00000
5 -14.0578 2.00000
6 -13.4529 2.00000
7 -12.6048 2.00000
8 -11.5629 2.00000
9 -10.4846 2.00000
10 -9.8727 2.00000
11 -9.4489 2.00000
12 -9.3344 2.00000
13 -8.9317 2.00000
14 -8.5644 2.00000
15 -8.5215 2.00000
16 -8.1728 2.00000
17 -7.8269 2.00000
18 -7.5704 2.00000
19 -7.1064 2.00000
20 -6.8949 2.00000
21 -6.8313 2.00000
22 -6.4331 2.00001
23 -6.2543 2.00194
24 -6.1436 2.01675
25 -5.9017 1.96729
26 -0.0022 0.00000
27 0.1354 0.00000
28 0.4896 0.00000
29 0.6526 0.00000
30 0.9797 0.00000
31 1.0147 0.00000
32 1.1204 0.00000
33 1.5516 0.00000
34 1.6035 0.00000
35 1.6553 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2578 2.00000
2 -24.0088 2.00000
3 -23.6548 2.00000
4 -23.3286 2.00000
5 -14.0586 2.00000
6 -13.4530 2.00000
7 -12.6027 2.00000
8 -11.5629 2.00000
9 -10.4879 2.00000
10 -9.8738 2.00000
11 -9.4505 2.00000
12 -9.3291 2.00000
13 -8.9325 2.00000
14 -8.5641 2.00000
15 -8.5178 2.00000
16 -8.1719 2.00000
17 -7.8256 2.00000
18 -7.5720 2.00000
19 -7.1082 2.00000
20 -6.8947 2.00000
21 -6.8351 2.00000
22 -6.4284 2.00002
23 -6.2560 2.00187
24 -6.1442 2.01659
25 -5.9088 1.98604
26 0.0732 0.00000
27 0.1894 0.00000
28 0.4842 0.00000
29 0.6817 0.00000
30 0.7282 0.00000
31 1.0711 0.00000
32 1.2588 0.00000
33 1.4575 0.00000
34 1.6380 0.00000
35 1.6963 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2576 2.00000
2 -24.0089 2.00000
3 -23.6548 2.00000
4 -23.3286 2.00000
5 -14.0578 2.00000
6 -13.4530 2.00000
7 -12.6048 2.00000
8 -11.5627 2.00000
9 -10.4837 2.00000
10 -9.8727 2.00000
11 -9.4499 2.00000
12 -9.3353 2.00000
13 -8.9311 2.00000
14 -8.5642 2.00000
15 -8.5207 2.00000
16 -8.1724 2.00000
17 -7.8274 2.00000
18 -7.5701 2.00000
19 -7.1077 2.00000
20 -6.8959 2.00000
21 -6.8317 2.00000
22 -6.4335 2.00001
23 -6.2555 2.00189
24 -6.1378 2.01833
25 -5.9054 1.97736
26 0.0323 0.00000
27 0.2201 0.00000
28 0.5861 0.00000
29 0.6345 0.00000
30 0.8372 0.00000
31 1.0819 0.00000
32 1.1919 0.00000
33 1.3370 0.00000
34 1.5211 0.00000
35 1.6177 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2575 2.00000
2 -24.0088 2.00000
3 -23.6548 2.00000
4 -23.3288 2.00000
5 -14.0579 2.00000
6 -13.4528 2.00000
7 -12.6049 2.00000
8 -11.5630 2.00000
9 -10.4841 2.00000
10 -9.8732 2.00000
11 -9.4499 2.00000
12 -9.3339 2.00000
13 -8.9313 2.00000
14 -8.5635 2.00000
15 -8.5215 2.00000
16 -8.1727 2.00000
17 -7.8275 2.00000
18 -7.5706 2.00000
19 -7.1076 2.00000
20 -6.8922 2.00000
21 -6.8317 2.00000
22 -6.4339 2.00001
23 -6.2548 2.00192
24 -6.1433 2.01682
25 -5.9018 1.96764
26 0.0634 0.00000
27 0.1953 0.00000
28 0.4612 0.00000
29 0.6907 0.00000
30 0.8430 0.00000
31 1.0308 0.00000
32 1.2007 0.00000
33 1.4503 0.00000
34 1.5247 0.00000
35 1.6936 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2577 2.00000
2 -24.0088 2.00000
3 -23.6547 2.00000
4 -23.3287 2.00000
5 -14.0586 2.00000
6 -13.4530 2.00000
7 -12.6028 2.00000
8 -11.5629 2.00000
9 -10.4869 2.00000
10 -9.8737 2.00000
11 -9.4514 2.00000
12 -9.3299 2.00000
13 -8.9320 2.00000
14 -8.5639 2.00000
15 -8.5168 2.00000
16 -8.1717 2.00000
17 -7.8262 2.00000
18 -7.5718 2.00000
19 -7.1099 2.00000
20 -6.8956 2.00000
21 -6.8354 2.00000
22 -6.4289 2.00002
23 -6.2570 2.00182
24 -6.1386 2.01811
25 -5.9122 1.99409
26 0.0872 0.00000
27 0.2962 0.00000
28 0.5829 0.00000
29 0.6252 0.00000
30 0.8500 0.00000
31 0.9738 0.00000
32 1.2009 0.00000
33 1.3321 0.00000
34 1.4874 0.00000
35 1.6833 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2574 2.00000
2 -24.0083 2.00000
3 -23.6543 2.00000
4 -23.3284 2.00000
5 -14.0577 2.00000
6 -13.4526 2.00000
7 -12.6046 2.00000
8 -11.5625 2.00000
9 -10.4830 2.00000
10 -9.8728 2.00000
11 -9.4506 2.00000
12 -9.3344 2.00000
13 -8.9304 2.00000
14 -8.5630 2.00000
15 -8.5201 2.00000
16 -8.1721 2.00000
17 -7.8276 2.00000
18 -7.5696 2.00000
19 -7.1088 2.00000
20 -6.8929 2.00000
21 -6.8311 2.00000
22 -6.4339 2.00001
23 -6.2553 2.00190
24 -6.1373 2.01849
25 -5.9050 1.97644
26 0.0853 0.00000
27 0.2678 0.00000
28 0.5569 0.00000
29 0.6004 0.00000
30 0.9380 0.00000
31 1.1272 0.00000
32 1.1926 0.00000
33 1.3447 0.00000
34 1.4938 0.00000
35 1.6623 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
13.670 -16.749 -0.048 -0.022 0.006 0.061 0.027 -0.007
-16.749 20.552 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.243 0.011 -0.037 12.653 -0.015 0.049
-0.022 0.028 0.011 -10.242 0.060 -0.015 12.651 -0.080
0.006 -0.007 -0.037 0.060 -10.333 0.049 -0.080 12.773
0.061 -0.077 12.653 -0.015 0.049 -15.547 0.020 -0.066
0.027 -0.035 -0.015 12.651 -0.080 0.020 -15.544 0.108
-0.007 0.009 0.049 -0.080 12.773 -0.066 0.108 -15.709
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.168 0.074 -0.019 0.068 0.030 -0.008
0.570 0.140 0.157 0.070 -0.018 0.031 0.014 -0.003
0.168 0.157 2.274 -0.022 0.072 0.285 -0.015 0.050
0.074 0.070 -0.022 2.286 -0.120 -0.015 0.285 -0.083
-0.019 -0.018 0.072 -0.120 2.450 0.050 -0.083 0.408
0.068 0.031 0.285 -0.015 0.050 0.040 -0.005 0.014
0.030 0.014 -0.015 0.285 -0.083 -0.005 0.041 -0.023
-0.008 -0.003 0.050 -0.083 0.408 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.47530 1074.38940 -129.94436 -53.31237 -35.48779 -589.51383
Hartree 730.25830 1464.92182 688.27623 -59.56804 -25.88942 -434.91453
E(xc) -204.39209 -203.42147 -204.50718 0.10207 0.01271 -0.26765
Local -1284.76145 -3082.59883 -1154.37745 122.26849 62.97631 1016.11036
n-local 17.02120 16.09021 15.70906 0.18326 -0.35293 -0.16873
augment 7.59804 5.98769 8.26213 -0.66458 -0.04176 0.23660
Kinetic 755.51358 714.35695 766.36779 -8.34284 -1.00258 8.08200
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7046596 -2.7411798 -2.6807127 0.6659946 0.2145332 -0.4357677
in kB -4.3333443 -4.3918561 -4.2949771 1.0670414 0.3437203 -0.6981771
external PRESSURE = -4.3400592 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.191E+03 0.633E+02 0.377E+02 -.210E+03 -.721E+02 -.232E+01 0.197E+02 0.888E+01 -.219E-04 -.510E-03 0.299E-03
-.550E+02 -.425E+02 0.136E+03 0.479E+02 0.385E+02 -.149E+03 0.714E+01 0.399E+01 0.131E+02 0.479E-03 0.391E-03 0.293E-03
0.166E+02 0.516E+02 -.138E+03 -.246E+01 -.529E+02 0.146E+03 -.142E+02 0.132E+01 -.858E+01 -.430E-03 -.294E-03 0.250E-04
0.102E+03 -.140E+03 0.380E+02 -.125E+03 0.130E+03 -.663E+02 0.218E+02 0.923E+01 0.283E+02 -.526E-03 0.484E-03 -.163E-03
0.118E+03 0.134E+03 -.569E+01 -.121E+03 -.136E+03 0.539E+01 0.254E+01 0.215E+01 0.275E+00 -.487E-03 -.726E-03 -.337E-04
-.165E+03 0.623E+02 0.231E+02 0.169E+03 -.631E+02 -.228E+02 -.357E+01 0.908E+00 -.306E+00 0.745E-03 -.643E-03 0.257E-03
0.853E+02 -.362E+02 -.149E+03 -.868E+02 0.378E+02 0.152E+03 0.159E+01 -.136E+01 -.331E+01 -.352E-03 0.103E-02 -.130E-03
-.289E+02 -.144E+03 0.469E+02 0.284E+02 0.148E+03 -.471E+02 0.360E+00 -.371E+01 0.167E+00 -.553E-04 0.110E-02 0.927E-04
0.114E+02 0.423E+02 -.265E+02 -.115E+02 -.449E+02 0.283E+02 0.126E+00 0.260E+01 -.181E+01 -.509E-04 -.943E-04 0.946E-05
0.447E+02 0.135E+02 0.277E+02 -.471E+02 -.133E+02 -.297E+02 0.244E+01 -.161E+00 0.199E+01 -.554E-04 -.591E-04 0.376E-04
-.336E+02 0.259E+02 0.344E+02 0.351E+02 -.274E+02 -.368E+02 -.154E+01 0.154E+01 0.235E+01 0.841E-04 -.107E-03 -.177E-04
-.430E+02 0.179E+01 -.307E+02 0.448E+02 -.133E+01 0.332E+02 -.185E+01 -.472E+00 -.247E+01 0.992E-04 -.444E-04 0.530E-04
0.485E+02 0.625E+00 -.203E+02 -.516E+02 -.107E+01 0.208E+02 0.313E+01 0.345E+00 -.459E+00 -.429E-04 0.249E-04 0.986E-05
-.118E+02 -.144E+02 -.471E+02 0.133E+02 0.151E+02 0.498E+02 -.157E+01 -.741E+00 -.266E+01 -.541E-05 0.676E-04 0.665E-04
0.285E+02 -.252E+02 0.242E+02 -.315E+02 0.260E+02 -.247E+02 0.303E+01 -.769E+00 0.430E+00 0.210E-04 0.120E-03 0.386E-04
-.241E+02 -.259E+02 0.309E+02 0.259E+02 0.272E+02 -.332E+02 -.177E+01 -.128E+01 0.226E+01 -.752E-05 0.112E-03 0.540E-05
-.246E+02 -.290E+02 -.245E+02 0.256E+02 0.300E+02 0.273E+02 -.947E+00 -.104E+01 -.270E+01 -.293E-04 0.102E-03 -.130E-04
-.436E+02 -.905E+02 -.172E+02 0.492E+02 0.982E+02 0.185E+02 -.507E+01 -.715E+01 -.107E+01 -.346E-03 -.361E-03 -.813E-04
-----------------------------------------------------------------------------------------------
-.935E+01 -.252E+02 -.345E+02 0.711E-14 -.711E-13 -.320E-13 0.935E+01 0.251E+02 0.345E+02 -.982E-03 0.593E-03 0.749E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67917 2.36319 4.75132 -0.030523 0.023628 0.031311
5.44259 4.74945 3.74087 0.019502 -0.075036 0.006874
3.34079 3.76929 6.60379 -0.104489 -0.019714 0.027986
2.81791 6.36183 6.01368 -0.597090 -0.765623 0.066711
3.29197 2.44859 5.62960 0.060079 -0.014985 -0.028022
5.95623 3.30602 4.32217 0.051279 0.073608 -0.050910
2.67551 5.16629 7.15608 0.019609 0.229454 -0.179246
5.29127 6.38702 3.80200 -0.152177 -0.015786 -0.069318
3.22831 1.22885 6.47865 -0.020689 -0.000324 0.004936
2.13219 2.52736 4.69541 0.012412 0.014521 0.037532
6.67054 2.59004 3.23498 0.005420 -0.009445 0.001351
6.83759 3.53451 5.50680 -0.046905 -0.004069 -0.024614
1.21584 4.98506 7.37364 0.020445 -0.100591 0.021531
3.40857 5.52606 8.39852 -0.007705 0.041520 0.041916
3.86660 6.76704 3.58140 0.092174 -0.007785 -0.060278
6.13244 6.99122 2.73711 0.110557 0.036525 -0.060699
5.73791 6.90061 5.13148 0.034142 0.032789 0.048936
3.37541 7.12276 6.15310 0.533959 0.561313 0.184002
-----------------------------------------------------------------------------------
total drift: -0.004998 -0.018880 0.005865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3495160384 eV
energy without entropy= -90.3668203820 energy(sigma->0) = -90.35528415
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.235 2.978 0.005 4.217
4 1.242 2.959 0.010 4.212
5 0.672 0.956 0.306 1.934
6 0.671 0.957 0.308 1.935
7 0.672 0.959 0.298 1.929
8 0.687 0.980 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 9.17 15.75 1.14 26.07
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 161.687
User time (sec): 160.331
System time (sec): 1.356
Elapsed time (sec): 161.846
Maximum memory used (kb): 891652.
Average memory used (kb): N/A
Minor page faults: 177100
Major page faults: 0
Voluntary context switches: 3886