./iterations/neb0_image02_iter92_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:46:07
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 0.238 0.478- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.375 0.665- 5 1.64 7 1.64
4 0.280 0.634 0.599- 18 0.97 7 1.66
5 0.329 0.243 0.566- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.532 0.640 0.378- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.325 0.121 0.651- 5 1.49
10 0.213 0.249 0.473- 5 1.49
11 0.665 0.261 0.322- 6 1.48
12 0.683 0.354 0.549- 6 1.49
13 0.119 0.496 0.737- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.391 0.683 0.355- 8 1.49
16 0.619 0.697 0.272- 8 1.49
17 0.578 0.691 0.511- 8 1.50
18 0.340 0.708 0.614- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467936190 0.237502920 0.478191350
0.540208040 0.475629740 0.374727150
0.330929920 0.374783970 0.664760710
0.279500470 0.634221970 0.599440120
0.329491660 0.243238370 0.566343030
0.594223380 0.331943930 0.431733530
0.264897240 0.516546970 0.715166890
0.531814510 0.640027680 0.378202260
0.324728590 0.120811410 0.651075090
0.213492530 0.249176450 0.472719920
0.664679430 0.260852420 0.322302720
0.683277260 0.354294750 0.548891520
0.119448150 0.495906630 0.737387520
0.338018860 0.558786420 0.837628800
0.390979590 0.682690470 0.355074160
0.619037780 0.696893080 0.271524610
0.577641150 0.691075370 0.511480830
0.339781370 0.708135440 0.614407780
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)
0.46793619 0.23750292 0.47819135
0.54020804 0.47562974 0.37472715
0.33092992 0.37478397 0.66476071
0.27950047 0.63422197 0.59944012
0.32949166 0.24323837 0.56634303
0.59422338 0.33194393 0.43173353
0.26489724 0.51654697 0.71516689
0.53181451 0.64002768 0.37820226
0.32472859 0.12081141 0.65107509
0.21349253 0.24917645 0.47271992
0.66467943 0.26085242 0.32230272
0.68327726 0.35429475 0.54889152
0.11944815 0.49590663 0.73738752
0.33801886 0.55878642 0.83762880
0.39097959 0.68269047 0.35507416
0.61903778 0.69689308 0.27152461
0.57764115 0.69107537 0.51148083
0.33978137 0.70813544 0.61440778
position of ions in cartesian coordinates (Angst):
4.67936190 2.37502920 4.78191350
5.40208040 4.75629740 3.74727150
3.30929920 3.74783970 6.64760710
2.79500470 6.34221970 5.99440120
3.29491660 2.43238370 5.66343030
5.94223380 3.31943930 4.31733530
2.64897240 5.16546970 7.15166890
5.31814510 6.40027680 3.78202260
3.24728590 1.20811410 6.51075090
2.13492530 2.49176450 4.72719920
6.64679430 2.60852420 3.22302720
6.83277260 3.54294750 5.48891520
1.19448150 4.95906630 7.37387520
3.38018860 5.58786420 8.37628800
3.90979590 6.82690470 3.55074160
6.19037780 6.96893080 2.71524610
5.77641150 6.91075370 5.11480830
3.39781370 7.08135440 6.14407780
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3650299E+03 (-0.1432814E+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 = 905.82085787
-Hartree energ DENC = -2700.04955514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90962843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00183188
eigenvalues EBANDS = -273.37405049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.02986677 eV
energy without entropy = 365.03169866 energy(sigma->0) = 365.03047740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3609106E+03 (-0.3462003E+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 = 905.82085787
-Hartree energ DENC = -2700.04955514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90962843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00470138
eigenvalues EBANDS = -634.29113617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.11931436 eV
energy without entropy = 4.11461298 energy(sigma->0) = 4.11774724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9962116E+02 (-0.9928834E+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 = 905.82085787
-Hartree energ DENC = -2700.04955514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90962843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01824375
eigenvalues EBANDS = -733.92584216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50184926 eV
energy without entropy = -95.52009301 energy(sigma->0) = -95.50793051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4676016E+01 (-0.4665060E+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 = 905.82085787
-Hartree energ DENC = -2700.04955514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90962843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02512261
eigenvalues EBANDS = -738.60873686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17786509 eV
energy without entropy = -100.20298771 energy(sigma->0) = -100.18623930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9232432E-01 (-0.9227999E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6729784 magnetization
Broyden mixing:
rms(total) = 0.22217E+01 rms(broyden)= 0.22207E+01
rms(prec ) = 0.27323E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2700.04955514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90962843
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02464971
eigenvalues EBANDS = -738.70058827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27018941 eV
energy without entropy = -100.29483912 energy(sigma->0) = -100.27840598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8609977E+01 (-0.3091655E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1121579 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11690E+01
rms(prec ) = 0.13033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2803.07485444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65310834
PAW double counting = 3103.82662617 -3042.24055216
entropy T*S EENTRO = 0.02028542
eigenvalues EBANDS = -632.30083474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66021234 eV
energy without entropy = -91.68049776 energy(sigma->0) = -91.66697415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8214407E+00 (-0.1832996E+00)
number of electron 49.9999995 magnetization
augmentation part 2.0238882 magnetization
Broyden mixing:
rms(total) = 0.48331E+00 rms(broyden)= 0.48324E+00
rms(prec ) = 0.59085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1415 1.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2829.49350616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74660674
PAW double counting = 4731.99388819 -4670.52476462
entropy T*S EENTRO = 0.01890177
eigenvalues EBANDS = -607.03590663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83877164 eV
energy without entropy = -90.85767341 energy(sigma->0) = -90.84507223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3864720E+00 (-0.5572165E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0470781 magnetization
Broyden mixing:
rms(total) = 0.16907E+00 rms(broyden)= 0.16906E+00
rms(prec ) = 0.23147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2030 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2844.55790879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97798577
PAW double counting = 5437.99131069 -5376.52448077
entropy T*S EENTRO = 0.01786414
eigenvalues EBANDS = -592.81307975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45229965 eV
energy without entropy = -90.47016378 energy(sigma->0) = -90.45825436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9032757E-01 (-0.1393975E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0505228 magnetization
Broyden mixing:
rms(total) = 0.43305E-01 rms(broyden)= 0.43282E-01
rms(prec ) = 0.87207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
2.3691 1.1081 1.1081 1.4677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2860.87283151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01866167
PAW double counting = 5746.24640030 -5684.83625801
entropy T*S EENTRO = 0.01762749
eigenvalues EBANDS = -577.39158107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36197207 eV
energy without entropy = -90.37959956 energy(sigma->0) = -90.36784790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6447984E-02 (-0.4733988E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0395963 magnetization
Broyden mixing:
rms(total) = 0.32213E-01 rms(broyden)= 0.32200E-01
rms(prec ) = 0.55176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
2.2882 2.2882 0.9127 1.1191 1.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2869.82897769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39030972
PAW double counting = 5780.20182186 -5718.80576207
entropy T*S EENTRO = 0.01714436
eigenvalues EBANDS = -568.78606933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35552409 eV
energy without entropy = -90.37266845 energy(sigma->0) = -90.36123887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3713851E-02 (-0.7302347E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0418638 magnetization
Broyden mixing:
rms(total) = 0.14518E-01 rms(broyden)= 0.14517E-01
rms(prec ) = 0.33275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
2.7002 1.9369 1.0372 1.1749 1.2337 1.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2871.01306012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34533153
PAW double counting = 5727.29346200 -5665.86412650
entropy T*S EENTRO = 0.01705750
eigenvalues EBANDS = -567.59391140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35923794 eV
energy without entropy = -90.37629544 energy(sigma->0) = -90.36492377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.3367571E-02 (-0.7043776E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0459937 magnetization
Broyden mixing:
rms(total) = 0.12962E-01 rms(broyden)= 0.12952E-01
rms(prec ) = 0.23394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
2.7016 2.5829 0.9527 1.1391 1.1391 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2873.51203141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41772370
PAW double counting = 5725.91214635 -5664.46971347
entropy T*S EENTRO = 0.01710872
eigenvalues EBANDS = -565.18384846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36260551 eV
energy without entropy = -90.37971423 energy(sigma->0) = -90.36830842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2759724E-02 (-0.1428845E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0451091 magnetization
Broyden mixing:
rms(total) = 0.79058E-02 rms(broyden)= 0.79047E-02
rms(prec ) = 0.15150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6735
3.4446 2.5196 2.1357 0.9329 1.0921 1.0921 1.0856 1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2874.31570057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39784051
PAW double counting = 5705.60391084 -5644.15748951
entropy T*S EENTRO = 0.01695220
eigenvalues EBANDS = -564.36688777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36536523 eV
energy without entropy = -90.38231743 energy(sigma->0) = -90.37101597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3097062E-02 (-0.1356776E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0437006 magnetization
Broyden mixing:
rms(total) = 0.56333E-02 rms(broyden)= 0.56303E-02
rms(prec ) = 0.91292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
4.3797 2.4356 2.4356 1.0062 1.0062 1.1420 1.1420 1.0474 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2875.84683319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43708633
PAW double counting = 5717.91361810 -5656.46798634
entropy T*S EENTRO = 0.01682304
eigenvalues EBANDS = -562.87717930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36846229 eV
energy without entropy = -90.38528533 energy(sigma->0) = -90.37406997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2342176E-02 (-0.4055036E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0427110 magnetization
Broyden mixing:
rms(total) = 0.42502E-02 rms(broyden)= 0.42489E-02
rms(prec ) = 0.63440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7815
5.2208 2.6862 2.2770 1.4664 1.0709 1.0709 1.0877 1.0877 0.9237 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2876.36824613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45028125
PAW double counting = 5722.73285763 -5661.29036694
entropy T*S EENTRO = 0.01683524
eigenvalues EBANDS = -562.36817459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37080447 eV
energy without entropy = -90.38763971 energy(sigma->0) = -90.37641622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1365306E-02 (-0.6093856E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0444667 magnetization
Broyden mixing:
rms(total) = 0.31693E-02 rms(broyden)= 0.31657E-02
rms(prec ) = 0.45111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8774
5.8623 2.9564 2.6379 1.8214 1.0358 1.0358 1.1528 1.1528 1.1909 0.9238
0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2876.26324935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43389253
PAW double counting = 5716.32150356 -5654.87479265
entropy T*S EENTRO = 0.01685588
eigenvalues EBANDS = -562.46238881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37216978 eV
energy without entropy = -90.38902566 energy(sigma->0) = -90.37778840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.8846826E-03 (-0.1651410E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0444795 magnetization
Broyden mixing:
rms(total) = 0.18985E-02 rms(broyden)= 0.18980E-02
rms(prec ) = 0.24522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8458
6.3823 3.0287 2.4921 2.0626 1.0229 1.0229 1.1323 1.1323 1.0597 0.9696
0.9696 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2876.34848811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43462102
PAW double counting = 5718.85037688 -5657.40414471
entropy T*S EENTRO = 0.01681238
eigenvalues EBANDS = -562.37824099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37305446 eV
energy without entropy = -90.38986684 energy(sigma->0) = -90.37865859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1417127E-03 (-0.3757618E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0442901 magnetization
Broyden mixing:
rms(total) = 0.10255E-02 rms(broyden)= 0.10251E-02
rms(prec ) = 0.14152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
6.6655 3.2855 2.4725 2.4725 1.5511 1.0187 1.0187 1.1451 1.1451 1.0781
1.0781 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2876.32401587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43316606
PAW double counting = 5718.80439235 -5657.35816580
entropy T*S EENTRO = 0.01681285
eigenvalues EBANDS = -562.40139483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37319617 eV
energy without entropy = -90.39000903 energy(sigma->0) = -90.37880046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2245494E-03 (-0.3805252E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0439974 magnetization
Broyden mixing:
rms(total) = 0.40102E-03 rms(broyden)= 0.40018E-03
rms(prec ) = 0.59093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9303
7.3429 4.0406 2.6378 2.2824 1.6822 1.0124 1.0124 1.1028 1.1028 1.0706
1.0706 0.9579 0.8547 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2876.32414397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43336918
PAW double counting = 5720.05309773 -5658.60709768
entropy T*S EENTRO = 0.01680026
eigenvalues EBANDS = -562.40145531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37342072 eV
energy without entropy = -90.39022098 energy(sigma->0) = -90.37902081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3841561E-04 (-0.3189605E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0439541 magnetization
Broyden mixing:
rms(total) = 0.43528E-03 rms(broyden)= 0.43521E-03
rms(prec ) = 0.57457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9590
7.5147 4.1115 2.6569 2.1804 2.1804 1.0491 1.0491 1.2195 1.2195 1.2035
1.2035 0.9665 0.9665 0.9532 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2876.32160327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43339082
PAW double counting = 5720.19554551 -5658.74965259
entropy T*S EENTRO = 0.01680231
eigenvalues EBANDS = -562.40395099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37345914 eV
energy without entropy = -90.39026145 energy(sigma->0) = -90.37905991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5151755E-04 (-0.6762937E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0439287 magnetization
Broyden mixing:
rms(total) = 0.27874E-03 rms(broyden)= 0.27862E-03
rms(prec ) = 0.35844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9818
7.7541 4.5767 2.7044 2.7044 2.1403 1.6416 1.0308 1.0308 1.1449 1.1449
1.1049 1.1049 0.9223 0.9223 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2876.31686657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43350850
PAW double counting = 5719.63528717 -5658.18950342
entropy T*S EENTRO = 0.01680935
eigenvalues EBANDS = -562.40875474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37351065 eV
energy without entropy = -90.39032000 energy(sigma->0) = -90.37911377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1228160E-04 (-0.4001901E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0440225 magnetization
Broyden mixing:
rms(total) = 0.25168E-03 rms(broyden)= 0.25155E-03
rms(prec ) = 0.31532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
7.7952 4.7129 2.7865 2.7865 2.1565 1.7914 1.0702 1.0702 1.0705 1.0705
1.0884 1.0884 0.9616 0.9616 0.9007 0.9007 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2876.30010099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43257523
PAW double counting = 5719.17069158 -5657.72472539
entropy T*S EENTRO = 0.01680783
eigenvalues EBANDS = -562.42478026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37352294 eV
energy without entropy = -90.39033076 energy(sigma->0) = -90.37912555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1812572E-05 (-0.9687158E-07)
number of electron 49.9999995 magnetization
augmentation part 2.0440225 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.82085787
-Hartree energ DENC = -2876.30064783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43258138
PAW double counting = 5719.16720132 -5657.72123928
entropy T*S EENTRO = 0.01680534
eigenvalues EBANDS = -562.42423475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37352475 eV
energy without entropy = -90.39033009 energy(sigma->0) = -90.37912653
--------------------------------------------------------------------------------------------------------
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 -79.6403 2 -79.6442 3 -79.6949 4 -79.6422 5 -93.1294
6 -93.0607 7 -93.0260 8 -92.7122 9 -39.6697 10 -39.6434
11 -39.6239 12 -39.6003 13 -39.6162 14 -39.6849 15 -39.5809
16 -39.6355 17 -39.7287 18 -44.0560
E-fermi : -5.7508 XC(G=0): -2.6478 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2314 2.00000
2 -24.0026 2.00000
3 -23.6551 2.00000
4 -23.3287 2.00000
5 -14.0526 2.00000
6 -13.4247 2.00000
7 -12.5747 2.00000
8 -11.5473 2.00000
9 -10.5010 2.00000
10 -9.8503 2.00000
11 -9.4408 2.00000
12 -9.3472 2.00000
13 -8.9438 2.00000
14 -8.5915 2.00000
15 -8.5017 2.00000
16 -8.1888 2.00000
17 -7.8374 2.00000
18 -7.5916 2.00000
19 -7.0910 2.00000
20 -6.8940 2.00000
21 -6.7998 2.00000
22 -6.4434 2.00001
23 -6.3010 2.00070
24 -6.1487 2.01653
25 -5.9122 1.98373
26 -0.0037 0.00000
27 0.0810 0.00000
28 0.5865 0.00000
29 0.6372 0.00000
30 0.7063 0.00000
31 1.1725 0.00000
32 1.3739 0.00000
33 1.5406 0.00000
34 1.5861 0.00000
35 1.7805 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2320 2.00000
2 -24.0031 2.00000
3 -23.6555 2.00000
4 -23.3292 2.00000
5 -14.0528 2.00000
6 -13.4250 2.00000
7 -12.5752 2.00000
8 -11.5478 2.00000
9 -10.5004 2.00000
10 -9.8506 2.00000
11 -9.4425 2.00000
12 -9.3481 2.00000
13 -8.9437 2.00000
14 -8.5920 2.00000
15 -8.5013 2.00000
16 -8.1889 2.00000
17 -7.8384 2.00000
18 -7.5920 2.00000
19 -7.0935 2.00000
20 -6.8953 2.00000
21 -6.8009 2.00000
22 -6.4447 2.00001
23 -6.3026 2.00067
24 -6.1441 2.01779
25 -5.9166 1.99428
26 0.0620 0.00000
27 0.1662 0.00000
28 0.5285 0.00000
29 0.6944 0.00000
30 0.7381 0.00000
31 0.9501 0.00000
32 1.3096 0.00000
33 1.4606 0.00000
34 1.6532 0.00000
35 1.7569 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2320 2.00000
2 -24.0031 2.00000
3 -23.6555 2.00000
4 -23.3292 2.00000
5 -14.0521 2.00000
6 -13.4248 2.00000
7 -12.5772 2.00000
8 -11.5481 2.00000
9 -10.4976 2.00000
10 -9.8499 2.00000
11 -9.4405 2.00000
12 -9.3522 2.00000
13 -8.9433 2.00000
14 -8.5915 2.00000
15 -8.5056 2.00000
16 -8.1904 2.00000
17 -7.8399 2.00000
18 -7.5908 2.00000
19 -7.0914 2.00000
20 -6.8931 2.00000
21 -6.7966 2.00000
22 -6.4495 2.00001
23 -6.2999 2.00072
24 -6.1488 2.01650
25 -5.9066 1.96908
26 -0.0096 0.00000
27 0.1192 0.00000
28 0.5055 0.00000
29 0.6441 0.00000
30 0.9821 0.00000
31 1.0021 0.00000
32 1.1015 0.00000
33 1.5445 0.00000
34 1.6037 0.00000
35 1.6608 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2321 2.00000
2 -24.0031 2.00000
3 -23.6554 2.00000
4 -23.3291 2.00000
5 -14.0528 2.00000
6 -13.4248 2.00000
7 -12.5752 2.00000
8 -11.5481 2.00000
9 -10.5009 2.00000
10 -9.8510 2.00000
11 -9.4422 2.00000
12 -9.3471 2.00000
13 -8.9439 2.00000
14 -8.5914 2.00000
15 -8.5020 2.00000
16 -8.1892 2.00000
17 -7.8386 2.00000
18 -7.5925 2.00000
19 -7.0933 2.00000
20 -6.8919 2.00000
21 -6.8008 2.00000
22 -6.4449 2.00001
23 -6.3019 2.00068
24 -6.1493 2.01637
25 -5.9135 1.98699
26 0.0697 0.00000
27 0.1548 0.00000
28 0.4984 0.00000
29 0.6851 0.00000
30 0.7179 0.00000
31 1.0600 0.00000
32 1.2468 0.00000
33 1.4725 0.00000
34 1.6410 0.00000
35 1.6911 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2319 2.00000
2 -24.0032 2.00000
3 -23.6555 2.00000
4 -23.3291 2.00000
5 -14.0521 2.00000
6 -13.4248 2.00000
7 -12.5772 2.00000
8 -11.5479 2.00000
9 -10.4967 2.00000
10 -9.8498 2.00000
11 -9.4418 2.00000
12 -9.3527 2.00000
13 -8.9427 2.00000
14 -8.5914 2.00000
15 -8.5049 2.00000
16 -8.1899 2.00000
17 -7.8403 2.00000
18 -7.5904 2.00000
19 -7.0928 2.00000
20 -6.8940 2.00000
21 -6.7969 2.00000
22 -6.4500 2.00001
23 -6.3009 2.00070
24 -6.1431 2.01804
25 -5.9105 1.97942
26 0.0303 0.00000
27 0.1884 0.00000
28 0.5780 0.00000
29 0.6608 0.00000
30 0.8298 0.00000
31 1.0716 0.00000
32 1.1856 0.00000
33 1.3287 0.00000
34 1.5127 0.00000
35 1.6248 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2318 2.00000
2 -24.0031 2.00000
3 -23.6554 2.00000
4 -23.3293 2.00000
5 -14.0522 2.00000
6 -13.4246 2.00000
7 -12.5773 2.00000
8 -11.5483 2.00000
9 -10.4971 2.00000
10 -9.8504 2.00000
11 -9.4415 2.00000
12 -9.3517 2.00000
13 -8.9428 2.00000
14 -8.5908 2.00000
15 -8.5056 2.00000
16 -8.1902 2.00000
17 -7.8403 2.00000
18 -7.5909 2.00000
19 -7.0926 2.00000
20 -6.8907 2.00000
21 -6.7967 2.00000
22 -6.4505 2.00001
23 -6.3004 2.00071
24 -6.1486 2.01655
25 -5.9068 1.96959
26 0.0551 0.00000
27 0.1702 0.00000
28 0.4870 0.00000
29 0.6901 0.00000
30 0.8288 0.00000
31 1.0297 0.00000
32 1.1923 0.00000
33 1.4290 0.00000
34 1.5249 0.00000
35 1.6815 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2320 2.00000
2 -24.0031 2.00000
3 -23.6554 2.00000
4 -23.3292 2.00000
5 -14.0528 2.00000
6 -13.4249 2.00000
7 -12.5753 2.00000
8 -11.5480 2.00000
9 -10.4999 2.00000
10 -9.8509 2.00000
11 -9.4433 2.00000
12 -9.3476 2.00000
13 -8.9433 2.00000
14 -8.5913 2.00000
15 -8.5011 2.00000
16 -8.1889 2.00000
17 -7.8391 2.00000
18 -7.5922 2.00000
19 -7.0952 2.00000
20 -6.8927 2.00000
21 -6.8010 2.00000
22 -6.4456 2.00001
23 -6.3029 2.00067
24 -6.1438 2.01787
25 -5.9170 1.99514
26 0.0842 0.00000
27 0.2486 0.00000
28 0.5857 0.00000
29 0.6415 0.00000
30 0.8367 0.00000
31 0.9702 0.00000
32 1.2198 0.00000
33 1.3355 0.00000
34 1.4809 0.00000
35 1.6687 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2316 2.00000
2 -24.0026 2.00000
3 -23.6550 2.00000
4 -23.3289 2.00000
5 -14.0520 2.00000
6 -13.4244 2.00000
7 -12.5771 2.00000
8 -11.5477 2.00000
9 -10.4960 2.00000
10 -9.8499 2.00000
11 -9.4424 2.00000
12 -9.3519 2.00000
13 -8.9419 2.00000
14 -8.5902 2.00000
15 -8.5043 2.00000
16 -8.1895 2.00000
17 -7.8405 2.00000
18 -7.5900 2.00000
19 -7.0940 2.00000
20 -6.8911 2.00000
21 -6.7961 2.00000
22 -6.4506 2.00001
23 -6.3007 2.00071
24 -6.1425 2.01822
25 -5.9100 1.97825
26 0.0817 0.00000
27 0.2317 0.00000
28 0.5725 0.00000
29 0.6082 0.00000
30 0.9304 0.00000
31 1.1255 0.00000
32 1.1830 0.00000
33 1.3320 0.00000
34 1.4886 0.00000
35 1.6357 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
13.671 -16.750 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.750 20.552 0.060 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.060 -10.243 0.013 -0.038 12.652 -0.018 0.050
-0.020 0.026 0.013 -10.243 0.062 -0.018 12.652 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.050 -0.083 12.770
0.059 -0.075 12.652 -0.018 0.050 -15.546 0.024 -0.068
0.025 -0.032 -0.018 12.652 -0.083 0.024 -15.546 0.111
-0.008 0.010 0.050 -0.083 12.770 -0.068 0.111 -15.705
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.069 -0.021 0.066 0.028 -0.009
0.572 0.140 0.153 0.065 -0.020 0.030 0.013 -0.004
0.164 0.153 2.276 -0.026 0.074 0.285 -0.018 0.052
0.069 0.065 -0.026 2.289 -0.122 -0.018 0.288 -0.085
-0.021 -0.020 0.074 -0.122 2.451 0.052 -0.085 0.406
0.066 0.030 0.285 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.18067 1064.84899 -127.84958 -48.39202 -53.20324 -589.93323
Hartree 729.05044 1458.30690 688.95964 -57.97720 -36.16178 -434.69516
E(xc) -204.33246 -203.39593 -204.45970 0.11406 -0.00175 -0.25918
Local -1282.83873 -3067.97862 -1156.98400 116.00529 90.16879 1016.37524
n-local 17.08303 16.43978 15.72245 0.35631 -0.41158 -0.28324
augment 7.52309 6.03390 8.24677 -0.69255 -0.00974 0.24010
Kinetic 754.36467 715.09935 766.09085 -9.20361 -0.33292 8.22696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7975737 -3.1125839 -2.7405099 0.2102821 0.0477799 -0.3284984
in kB -4.4822092 -4.9869114 -4.3907829 0.3369092 0.0765518 -0.5263127
external PRESSURE = -4.6199678 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.189E+03 0.601E+02 0.404E+02 -.208E+03 -.683E+02 -.254E+01 0.192E+02 0.822E+01 -.738E-04 -.277E-03 0.352E-03
-.474E+02 -.421E+02 0.135E+03 0.383E+02 0.379E+02 -.147E+03 0.917E+01 0.420E+01 0.123E+02 0.506E-03 0.375E-03 0.274E-03
0.181E+02 0.532E+02 -.141E+03 -.492E+01 -.551E+02 0.151E+03 -.132E+02 0.191E+01 -.971E+01 -.463E-03 -.307E-03 -.133E-04
0.104E+03 -.141E+03 0.427E+02 -.127E+03 0.133E+03 -.714E+02 0.229E+02 0.767E+01 0.287E+02 -.463E-03 0.407E-03 -.112E-04
0.115E+03 0.135E+03 -.665E+01 -.118E+03 -.138E+03 0.626E+01 0.255E+01 0.221E+01 0.386E+00 -.545E-03 -.622E-03 0.622E-04
-.165E+03 0.616E+02 0.263E+02 0.168E+03 -.624E+02 -.259E+02 -.371E+01 0.817E+00 -.422E+00 0.790E-03 -.572E-03 0.241E-03
0.858E+02 -.380E+02 -.147E+03 -.873E+02 0.398E+02 0.150E+03 0.156E+01 -.167E+01 -.302E+01 -.333E-03 0.887E-03 -.102E-03
-.327E+02 -.144E+03 0.476E+02 0.322E+02 0.148E+03 -.478E+02 0.387E+00 -.361E+01 0.163E+00 -.442E-04 0.108E-02 0.830E-04
0.106E+02 0.424E+02 -.264E+02 -.107E+02 -.450E+02 0.282E+02 0.978E-01 0.259E+01 -.180E+01 -.544E-04 -.639E-04 -.216E-05
0.445E+02 0.142E+02 0.277E+02 -.469E+02 -.140E+02 -.296E+02 0.244E+01 -.117E+00 0.199E+01 -.296E-04 -.538E-04 0.622E-04
-.332E+02 0.257E+02 0.348E+02 0.348E+02 -.273E+02 -.372E+02 -.153E+01 0.154E+01 0.238E+01 0.679E-04 -.789E-04 0.237E-06
-.434E+02 0.168E+01 -.303E+02 0.453E+02 -.117E+01 0.328E+02 -.188E+01 -.458E+00 -.249E+01 0.769E-04 -.375E-04 0.318E-04
0.485E+02 0.888E+00 -.202E+02 -.516E+02 -.134E+01 0.207E+02 0.313E+01 0.421E+00 -.473E+00 -.173E-04 0.274E-04 0.952E-05
-.117E+02 -.160E+02 -.467E+02 0.132E+02 0.168E+02 0.494E+02 -.155E+01 -.885E+00 -.261E+01 -.231E-04 0.623E-04 0.365E-04
0.278E+02 -.261E+02 0.237E+02 -.308E+02 0.270E+02 -.243E+02 0.301E+01 -.870E+00 0.459E+00 0.486E-04 0.965E-04 0.386E-04
-.248E+02 -.249E+02 0.307E+02 0.267E+02 0.261E+02 -.329E+02 -.181E+01 -.119E+01 0.223E+01 -.247E-04 0.865E-04 0.215E-04
-.246E+02 -.286E+02 -.245E+02 0.256E+02 0.297E+02 0.271E+02 -.960E+00 -.103E+01 -.267E+01 -.381E-04 0.791E-04 -.321E-04
-.465E+02 -.869E+02 -.176E+02 0.518E+02 0.936E+02 0.188E+02 -.519E+01 -.658E+01 -.110E+01 -.309E-03 -.281E-03 -.608E-04
-----------------------------------------------------------------------------------------------
-.128E+02 -.242E+02 -.325E+02 -.639E-13 0.000E+00 0.284E-13 0.128E+02 0.242E+02 0.325E+02 -.929E-03 0.810E-03 0.992E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67936 2.37503 4.78191 0.001476 0.004152 -0.006848
5.40208 4.75630 3.74727 0.034283 -0.002420 -0.031239
3.30930 3.74784 6.64761 -0.026170 -0.026738 -0.009186
2.79500 6.34222 5.99440 -0.234187 -0.216354 0.045349
3.29492 2.43238 5.66343 -0.013822 -0.014656 -0.004226
5.94223 3.31944 4.31734 -0.020575 0.020343 -0.000027
2.64897 5.16547 7.15167 0.014095 0.113399 -0.058501
5.31815 6.40028 3.78202 -0.076682 0.026206 -0.021831
3.24729 1.20811 6.51075 0.002228 0.030995 -0.019606
2.13493 2.49176 4.72720 0.013744 0.018565 0.044406
6.64679 2.60852 3.22303 -0.000713 -0.032902 -0.031757
6.83277 3.54295 5.48892 0.033927 0.045478 0.031569
1.19448 4.95907 7.37388 -0.004484 -0.025377 0.018977
3.38019 5.58786 8.37629 -0.015129 -0.028865 0.063897
3.90980 6.82690 3.55074 0.065158 -0.000468 -0.054077
6.19038 6.96893 2.71525 0.056021 -0.014877 0.002343
5.77641 6.91075 5.11481 0.003023 0.007726 -0.025051
3.39781 7.08135 6.14408 0.167807 0.095793 0.055808
-----------------------------------------------------------------------------------
total drift: 0.003582 -0.005885 -0.010763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3735247486 eV
energy without entropy= -90.3903300903 energy(sigma->0) = -90.37912653
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.232 2.979 0.005 4.216
3 1.235 2.977 0.005 4.216
4 1.244 2.951 0.010 4.205
5 0.671 0.955 0.306 1.933
6 0.671 0.959 0.309 1.939
7 0.673 0.961 0.300 1.934
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
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 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
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): 162.100
User time (sec): 161.300
System time (sec): 0.800
Elapsed time (sec): 162.273
Maximum memory used (kb): 891244.
Average memory used (kb): N/A
Minor page faults: 147622
Major page faults: 0
Voluntary context switches: 2724