iterations/neb0_image04_iter145_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 03:14:54
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 0.464 0.245 0.486- 5 1.63 6 1.64
2 0.531 0.496 0.412- 6 1.63 8 1.65
3 0.309 0.353 0.679- 7 1.65 5 1.65
4 0.316 0.596 0.573- 18 0.96 7 1.65
5 0.327 0.228 0.573- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.586 0.345 0.441- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.265 0.509 0.704- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.545 0.660 0.402- 15 1.47 16 1.49 17 1.49 2 1.65
9 0.334 0.104 0.654- 5 1.48
10 0.213 0.224 0.477- 5 1.49
11 0.647 0.284 0.320- 6 1.49
12 0.690 0.351 0.549- 6 1.50
13 0.117 0.524 0.720- 7 1.49
14 0.342 0.555 0.823- 7 1.49
15 0.417 0.733 0.406- 8 1.47
16 0.601 0.689 0.267- 8 1.49
17 0.638 0.708 0.508- 8 1.49
18 0.267 0.669 0.534- 4 0.96
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)
0.464363930 0.245095690 0.486051950
0.531179250 0.495536050 0.411803080
0.308509300 0.352605850 0.679473950
0.316215980 0.595871400 0.573240850
0.327044940 0.228165330 0.572897490
0.586430810 0.344907920 0.441379230
0.265351710 0.509455070 0.704240380
0.544545090 0.659659300 0.402224950
0.333800100 0.104212600 0.654124320
0.213073950 0.224151120 0.477363620
0.646913150 0.283501790 0.319858920
0.690076150 0.350918440 0.549423140
0.117410790 0.523824230 0.719955400
0.342013860 0.555332290 0.823144710
0.416870130 0.733129430 0.406388230
0.600978240 0.688986380 0.267408460
0.638112340 0.707927170 0.507904550
0.267196330 0.669237830 0.534174780
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)
0.46436393 0.24509569 0.48605195
0.53117925 0.49553605 0.41180308
0.30850930 0.35260585 0.67947395
0.31621598 0.59587140 0.57324085
0.32704494 0.22816533 0.57289749
0.58643081 0.34490792 0.44137923
0.26535171 0.50945507 0.70424038
0.54454509 0.65965930 0.40222495
0.33380010 0.10421260 0.65412432
0.21307395 0.22415112 0.47736362
0.64691315 0.28350179 0.31985892
0.69007615 0.35091844 0.54942314
0.11741079 0.52382423 0.71995540
0.34201386 0.55533229 0.82314471
0.41687013 0.73312943 0.40638823
0.60097824 0.68898638 0.26740846
0.63811234 0.70792717 0.50790455
0.26719633 0.66923783 0.53417478
position of ions in cartesian coordinates (Angst):
4.64363930 2.45095690 4.86051950
5.31179250 4.95536050 4.11803080
3.08509300 3.52605850 6.79473950
3.16215980 5.95871400 5.73240850
3.27044940 2.28165330 5.72897490
5.86430810 3.44907920 4.41379230
2.65351710 5.09455070 7.04240380
5.44545090 6.59659300 4.02224950
3.33800100 1.04212600 6.54124320
2.13073950 2.24151120 4.77363620
6.46913150 2.83501790 3.19858920
6.90076150 3.50918440 5.49423140
1.17410790 5.23824230 7.19955400
3.42013860 5.55332290 8.23144710
4.16870130 7.33129430 4.06388230
6.00978240 6.88986380 2.67408460
6.38112340 7.07927170 5.07904550
2.67196330 6.69237830 5.34174780
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4064 (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 : 640
total energy-change (2. order) : 0.3650972E+03 (-0.1435572E+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 = 995.83200617
-Hartree energ DENC = -2788.70357763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05619122
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01741137
eigenvalues EBANDS = -274.79482173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.09720466 eV
energy without entropy = 365.11461603 energy(sigma->0) = 365.10300845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3628789E+03 (-0.3490307E+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 = 995.83200617
-Hartree energ DENC = -2788.70357763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05619122
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00334194
eigenvalues EBANDS = -637.69443008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.21834962 eV
energy without entropy = 2.21500768 energy(sigma->0) = 2.21723564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9788398E+02 (-0.9756961E+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 = 995.83200617
-Hartree energ DENC = -2788.70357763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05619122
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02223716
eigenvalues EBANDS = -735.59730535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66563043 eV
energy without entropy = -95.68786759 energy(sigma->0) = -95.67304282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4434106E+01 (-0.4421618E+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 = 995.83200617
-Hartree energ DENC = -2788.70357763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05619122
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02630208
eigenvalues EBANDS = -740.03547579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09973594 eV
energy without entropy = -100.12603803 energy(sigma->0) = -100.10850331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8499450E-01 (-0.8496087E-01)
number of electron 49.9999944 magnetization
augmentation part 2.6819625 magnetization
Broyden mixing:
rms(total) = 0.22305E+01 rms(broyden)= 0.22295E+01
rms(prec ) = 0.27423E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2788.70357763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05619122
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02582557
eigenvalues EBANDS = -740.11999378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18473045 eV
energy without entropy = -100.21055602 energy(sigma->0) = -100.19333897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8652993E+01 (-0.3059064E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1225812 magnetization
Broyden mixing:
rms(total) = 0.11634E+01 rms(broyden)= 0.11630E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
1.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2892.40823516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76679831
PAW double counting = 3112.29961597 -3050.72921529
entropy T*S EENTRO = 0.02836565
eigenvalues EBANDS = -632.95622396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53173710 eV
energy without entropy = -91.56010275 energy(sigma->0) = -91.54119232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8546833E+00 (-0.1818299E+00)
number of electron 49.9999953 magnetization
augmentation part 2.0349503 magnetization
Broyden mixing:
rms(total) = 0.48233E+00 rms(broyden)= 0.48226E+00
rms(prec ) = 0.59158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
1.1370 1.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2919.78054052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.88946961
PAW double counting = 4743.27274872 -4681.83066157
entropy T*S EENTRO = 0.02721120
eigenvalues EBANDS = -606.72243857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67705376 eV
energy without entropy = -90.70426496 energy(sigma->0) = -90.68612416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4025392E+00 (-0.5612223E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0568561 magnetization
Broyden mixing:
rms(total) = 0.16360E+00 rms(broyden)= 0.16359E+00
rms(prec ) = 0.22936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.1798 1.1058 1.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2935.66618421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.15174538
PAW double counting = 5473.49298899 -5412.06022579
entropy T*S EENTRO = 0.02755600
eigenvalues EBANDS = -591.68755232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27451459 eV
energy without entropy = -90.30207059 energy(sigma->0) = -90.28369993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9499586E-01 (-0.1322979E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0606366 magnetization
Broyden mixing:
rms(total) = 0.43451E-01 rms(broyden)= 0.43428E-01
rms(prec ) = 0.91256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
2.3723 1.1168 1.1168 1.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2951.98842214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15826742
PAW double counting = 5764.90084749 -5703.52142387
entropy T*S EENTRO = 0.02751881
eigenvalues EBANDS = -576.22346382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17951873 eV
energy without entropy = -90.20703755 energy(sigma->0) = -90.18869167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9003802E-02 (-0.4715225E-02)
number of electron 49.9999953 magnetization
augmentation part 2.0499759 magnetization
Broyden mixing:
rms(total) = 0.33612E-01 rms(broyden)= 0.33598E-01
rms(prec ) = 0.59596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
2.3181 2.3181 0.9565 1.1696 1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2960.97919440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53001265
PAW double counting = 5804.15968102 -5742.79507778
entropy T*S EENTRO = 0.02738056
eigenvalues EBANDS = -567.58047434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17051493 eV
energy without entropy = -90.19789549 energy(sigma->0) = -90.17964178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5504107E-02 (-0.1225991E-02)
number of electron 49.9999953 magnetization
augmentation part 2.0566566 magnetization
Broyden mixing:
rms(total) = 0.17215E-01 rms(broyden)= 0.17197E-01
rms(prec ) = 0.36302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.5404 2.3597 0.9770 0.9770 1.1275 1.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2962.58941676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46207337
PAW double counting = 5732.69140987 -5671.28021012
entropy T*S EENTRO = 0.02694024
eigenvalues EBANDS = -565.95397301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17601904 eV
energy without entropy = -90.20295928 energy(sigma->0) = -90.18499912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8553341E-03 (-0.3153859E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0552951 magnetization
Broyden mixing:
rms(total) = 0.11380E-01 rms(broyden)= 0.11375E-01
rms(prec ) = 0.24474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
2.7480 2.5501 1.1562 1.1562 0.9480 0.9977 0.9977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2965.12604084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56021057
PAW double counting = 5748.79481659 -5687.38590231
entropy T*S EENTRO = 0.02736229
eigenvalues EBANDS = -563.51447804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17687437 eV
energy without entropy = -90.20423666 energy(sigma->0) = -90.18599514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3327311E-02 (-0.1854574E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0539368 magnetization
Broyden mixing:
rms(total) = 0.75068E-02 rms(broyden)= 0.75030E-02
rms(prec ) = 0.16076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
3.3729 2.3818 2.3818 1.1460 1.1460 0.9584 0.8925 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2966.51866077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57570198
PAW double counting = 5739.68907748 -5678.27286415
entropy T*S EENTRO = 0.02731288
eigenvalues EBANDS = -562.14792647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18020168 eV
energy without entropy = -90.20751456 energy(sigma->0) = -90.18930598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4347154E-02 (-0.9896563E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0533253 magnetization
Broyden mixing:
rms(total) = 0.37950E-02 rms(broyden)= 0.37939E-02
rms(prec ) = 0.78847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7327
4.5480 2.4773 2.4773 1.1824 1.1824 1.0206 0.8736 0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2968.14493887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60919218
PAW double counting = 5744.52103047 -5683.10124340
entropy T*S EENTRO = 0.02732064
eigenvalues EBANDS = -560.56306723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18454884 eV
energy without entropy = -90.21186948 energy(sigma->0) = -90.19365572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2324813E-02 (-0.2452830E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0530581 magnetization
Broyden mixing:
rms(total) = 0.27023E-02 rms(broyden)= 0.27016E-02
rms(prec ) = 0.51482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8143
5.4172 2.6723 2.3032 1.6823 1.1491 1.1491 1.0129 0.9498 0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2968.49355805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60677571
PAW double counting = 5740.46844292 -5679.04976559
entropy T*S EENTRO = 0.02734862
eigenvalues EBANDS = -560.21327463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18687365 eV
energy without entropy = -90.21422227 energy(sigma->0) = -90.19598986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.1906039E-02 (-0.2995923E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0538626 magnetization
Broyden mixing:
rms(total) = 0.21176E-02 rms(broyden)= 0.21161E-02
rms(prec ) = 0.33843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
5.9167 2.8046 2.2743 1.6946 0.9549 1.1141 1.1141 1.0710 1.0710 0.9355
0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2968.40677837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59146910
PAW double counting = 5737.21005925 -5675.79040400
entropy T*S EENTRO = 0.02729824
eigenvalues EBANDS = -560.28758128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18877969 eV
energy without entropy = -90.21607793 energy(sigma->0) = -90.19787910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6296335E-03 (-0.5933249E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0536585 magnetization
Broyden mixing:
rms(total) = 0.11360E-02 rms(broyden)= 0.11357E-02
rms(prec ) = 0.19381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8604
6.3848 2.9574 2.3168 2.3168 1.2039 1.2039 1.1392 1.1392 0.9814 0.9013
0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2968.45102584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59226772
PAW double counting = 5739.28306693 -5677.86417254
entropy T*S EENTRO = 0.02730039
eigenvalues EBANDS = -560.24400336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18940932 eV
energy without entropy = -90.21670972 energy(sigma->0) = -90.19850945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.5053543E-03 (-0.8497297E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0535924 magnetization
Broyden mixing:
rms(total) = 0.89507E-03 rms(broyden)= 0.89408E-03
rms(prec ) = 0.13073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9131
6.9140 3.6717 2.6006 2.0975 1.1440 1.1440 1.3894 1.1299 1.1299 0.8968
0.8968 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2968.43682348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59013957
PAW double counting = 5740.04825345 -5678.62928268
entropy T*S EENTRO = 0.02731497
eigenvalues EBANDS = -560.25667387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18991468 eV
energy without entropy = -90.21722964 energy(sigma->0) = -90.19901967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1137267E-03 (-0.1024508E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0535256 magnetization
Broyden mixing:
rms(total) = 0.42035E-03 rms(broyden)= 0.42021E-03
rms(prec ) = 0.65139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9674
7.3126 3.9888 2.4922 2.4922 1.7965 1.1856 1.1856 1.1604 1.1604 0.8972
0.8972 1.0956 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2968.47613206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59233881
PAW double counting = 5741.15137196 -5679.73277972
entropy T*S EENTRO = 0.02731620
eigenvalues EBANDS = -560.21930097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19002840 eV
energy without entropy = -90.21734461 energy(sigma->0) = -90.19913381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 494
total energy-change (2. order) :-0.1321992E-03 (-0.2718190E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0534998 magnetization
Broyden mixing:
rms(total) = 0.51382E-03 rms(broyden)= 0.51341E-03
rms(prec ) = 0.67258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9697
7.4793 4.5301 2.6835 2.4431 1.9320 1.1487 1.1487 0.9002 0.9002 1.2666
1.1177 1.1177 0.9187 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2968.45782664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59168103
PAW double counting = 5740.53719671 -5679.11834526
entropy T*S EENTRO = 0.02731676
eigenvalues EBANDS = -560.23734058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19016060 eV
energy without entropy = -90.21747736 energy(sigma->0) = -90.19926619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2193260E-04 (-0.3137021E-06)
number of electron 49.9999953 magnetization
augmentation part 2.0535008 magnetization
Broyden mixing:
rms(total) = 0.18010E-03 rms(broyden)= 0.17996E-03
rms(prec ) = 0.24227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
7.5867 4.4971 2.5319 2.5319 1.9694 1.2158 1.2158 0.8970 0.8970 1.1058
1.1058 1.1718 1.1718 1.0658 0.9330 0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2968.45266054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59154092
PAW double counting = 5740.59297680 -5679.17410852
entropy T*S EENTRO = 0.02731693
eigenvalues EBANDS = -560.24240550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19018254 eV
energy without entropy = -90.21749947 energy(sigma->0) = -90.19928818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1144902E-04 (-0.4508325E-06)
number of electron 49.9999953 magnetization
augmentation part 2.0535032 magnetization
Broyden mixing:
rms(total) = 0.27203E-03 rms(broyden)= 0.27182E-03
rms(prec ) = 0.34846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9332
7.7875 4.7824 2.8294 2.5618 1.9599 1.1215 1.1215 0.8982 0.8982 1.3391
1.1916 1.1916 1.1786 1.1786 0.9817 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2968.45333766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59156225
PAW double counting = 5740.49621711 -5679.07738790
entropy T*S EENTRO = 0.02731639
eigenvalues EBANDS = -560.24172154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19019399 eV
energy without entropy = -90.21751037 energy(sigma->0) = -90.19929945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.7528570E-05 (-0.9704066E-07)
number of electron 49.9999953 magnetization
augmentation part 2.0535032 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.83200617
-Hartree energ DENC = -2968.45207727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59151353
PAW double counting = 5740.31169987 -5678.89285659
entropy T*S EENTRO = 0.02731520
eigenvalues EBANDS = -560.24295363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19020151 eV
energy without entropy = -90.21751672 energy(sigma->0) = -90.19930658
--------------------------------------------------------------------------------------------------------
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 -79.7195 2 -79.6082 3 -79.5190 4 -79.5862 5 -93.0757
6 -93.0939 7 -92.9125 8 -92.6577 9 -39.6803 10 -39.6206
11 -39.6113 12 -39.5893 13 -39.5031 14 -39.3554 15 -39.7855
16 -39.3906 17 -39.6527 18 -44.0529
E-fermi : -5.7107 XC(G=0): -2.6366 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2158 2.00000
2 -23.9722 2.00000
3 -23.5866 2.00000
4 -23.2658 2.00000
5 -14.0967 2.00000
6 -13.3713 2.00000
7 -12.6853 2.00000
8 -11.4883 2.00000
9 -10.4693 2.00000
10 -9.8933 2.00000
11 -9.3898 2.00000
12 -9.2382 2.00000
13 -8.8681 2.00000
14 -8.8089 2.00000
15 -8.3401 2.00000
16 -8.1223 2.00000
17 -7.8595 2.00000
18 -7.2498 2.00000
19 -7.1646 2.00000
20 -6.9419 2.00000
21 -6.7213 2.00000
22 -6.4043 2.00001
23 -6.1688 2.00560
24 -5.9337 2.06662
25 -5.8521 1.92450
26 -0.0379 0.00000
27 0.2072 0.00000
28 0.5195 0.00000
29 0.6348 0.00000
30 0.9452 0.00000
31 1.1880 0.00000
32 1.3861 0.00000
33 1.5326 0.00000
34 1.6020 0.00000
35 1.7481 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2164 2.00000
2 -23.9726 2.00000
3 -23.5872 2.00000
4 -23.2661 2.00000
5 -14.0970 2.00000
6 -13.3715 2.00000
7 -12.6858 2.00000
8 -11.4890 2.00000
9 -10.4683 2.00000
10 -9.8940 2.00000
11 -9.3927 2.00000
12 -9.2382 2.00000
13 -8.8680 2.00000
14 -8.8077 2.00000
15 -8.3407 2.00000
16 -8.1234 2.00000
17 -7.8603 2.00000
18 -7.2503 2.00000
19 -7.1652 2.00000
20 -6.9442 2.00000
21 -6.7218 2.00000
22 -6.4056 2.00001
23 -6.1702 2.00545
24 -5.9302 2.06502
25 -5.8572 1.94131
26 0.1419 0.00000
27 0.2638 0.00000
28 0.5030 0.00000
29 0.6082 0.00000
30 0.8177 0.00000
31 1.0183 0.00000
32 1.2825 0.00000
33 1.4142 0.00000
34 1.6202 0.00000
35 1.7152 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2162 2.00000
2 -23.9726 2.00000
3 -23.5871 2.00000
4 -23.2664 2.00000
5 -14.0963 2.00000
6 -13.3715 2.00000
7 -12.6876 2.00000
8 -11.4890 2.00000
9 -10.4641 2.00000
10 -9.8963 2.00000
11 -9.3924 2.00000
12 -9.2426 2.00000
13 -8.8673 2.00000
14 -8.8043 2.00000
15 -8.3418 2.00000
16 -8.1249 2.00000
17 -7.8627 2.00000
18 -7.2505 2.00000
19 -7.1638 2.00000
20 -6.9424 2.00000
21 -6.7208 2.00000
22 -6.3998 2.00001
23 -6.1741 2.00504
24 -5.9351 2.06719
25 -5.8492 1.91448
26 0.0142 0.00000
27 0.2653 0.00000
28 0.4537 0.00000
29 0.6965 0.00000
30 0.9861 0.00000
31 1.0541 0.00000
32 1.1693 0.00000
33 1.5739 0.00000
34 1.6447 0.00000
35 1.7104 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2164 2.00000
2 -23.9726 2.00000
3 -23.5872 2.00000
4 -23.2663 2.00000
5 -14.0969 2.00000
6 -13.3714 2.00000
7 -12.6858 2.00000
8 -11.4890 2.00000
9 -10.4693 2.00000
10 -9.8939 2.00000
11 -9.3902 2.00000
12 -9.2389 2.00000
13 -8.8687 2.00000
14 -8.8089 2.00000
15 -8.3397 2.00000
16 -8.1244 2.00000
17 -7.8600 2.00000
18 -7.2499 2.00000
19 -7.1659 2.00000
20 -6.9429 2.00000
21 -6.7216 2.00000
22 -6.4040 2.00001
23 -6.1699 2.00548
24 -5.9342 2.06682
25 -5.8537 1.93008
26 0.0344 0.00000
27 0.2182 0.00000
28 0.5311 0.00000
29 0.6798 0.00000
30 0.7637 0.00000
31 1.2492 0.00000
32 1.3308 0.00000
33 1.4632 0.00000
34 1.5847 0.00000
35 1.7085 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2162 2.00000
2 -23.9727 2.00000
3 -23.5872 2.00000
4 -23.2663 2.00000
5 -14.0963 2.00000
6 -13.3715 2.00000
7 -12.6875 2.00000
8 -11.4892 2.00000
9 -10.4628 2.00000
10 -9.8965 2.00000
11 -9.3948 2.00000
12 -9.2420 2.00000
13 -8.8668 2.00000
14 -8.8028 2.00000
15 -8.3419 2.00000
16 -8.1252 2.00000
17 -7.8627 2.00000
18 -7.2502 2.00000
19 -7.1637 2.00000
20 -6.9440 2.00000
21 -6.7205 2.00000
22 -6.4005 2.00001
23 -6.1747 2.00498
24 -5.9311 2.06546
25 -5.8532 1.92844
26 0.1879 0.00000
27 0.2885 0.00000
28 0.5576 0.00000
29 0.5896 0.00000
30 0.8099 0.00000
31 1.0965 0.00000
32 1.1875 0.00000
33 1.3799 0.00000
34 1.4722 0.00000
35 1.6823 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2162 2.00000
2 -23.9726 2.00000
3 -23.5871 2.00000
4 -23.2664 2.00000
5 -14.0963 2.00000
6 -13.3714 2.00000
7 -12.6876 2.00000
8 -11.4889 2.00000
9 -10.4638 2.00000
10 -9.8964 2.00000
11 -9.3923 2.00000
12 -9.2429 2.00000
13 -8.8675 2.00000
14 -8.8038 2.00000
15 -8.3409 2.00000
16 -8.1263 2.00000
17 -7.8626 2.00000
18 -7.2503 2.00000
19 -7.1639 2.00000
20 -6.9426 2.00000
21 -6.7203 2.00000
22 -6.3988 2.00001
23 -6.1747 2.00499
24 -5.9349 2.06710
25 -5.8501 1.91758
26 0.0418 0.00000
27 0.2631 0.00000
28 0.5504 0.00000
29 0.7036 0.00000
30 0.9052 0.00000
31 1.0375 0.00000
32 1.3132 0.00000
33 1.4661 0.00000
34 1.5355 0.00000
35 1.5564 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2163 2.00000
2 -23.9727 2.00000
3 -23.5871 2.00000
4 -23.2662 2.00000
5 -14.0970 2.00000
6 -13.3715 2.00000
7 -12.6858 2.00000
8 -11.4891 2.00000
9 -10.4679 2.00000
10 -9.8940 2.00000
11 -9.3925 2.00000
12 -9.2383 2.00000
13 -8.8683 2.00000
14 -8.8074 2.00000
15 -8.3399 2.00000
16 -8.1247 2.00000
17 -7.8601 2.00000
18 -7.2497 2.00000
19 -7.1657 2.00000
20 -6.9445 2.00000
21 -6.7214 2.00000
22 -6.4044 2.00001
23 -6.1702 2.00545
24 -5.9303 2.06509
25 -5.8579 1.94359
26 0.1394 0.00000
27 0.3082 0.00000
28 0.5553 0.00000
29 0.6868 0.00000
30 0.8138 0.00000
31 1.0141 0.00000
32 1.2667 0.00000
33 1.3961 0.00000
34 1.5284 0.00000
35 1.6198 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2159 2.00000
2 -23.9721 2.00000
3 -23.5867 2.00000
4 -23.2659 2.00000
5 -14.0961 2.00000
6 -13.3712 2.00000
7 -12.6874 2.00000
8 -11.4887 2.00000
9 -10.4623 2.00000
10 -9.8963 2.00000
11 -9.3945 2.00000
12 -9.2419 2.00000
13 -8.8667 2.00000
14 -8.8021 2.00000
15 -8.3407 2.00000
16 -8.1261 2.00000
17 -7.8621 2.00000
18 -7.2492 2.00000
19 -7.1632 2.00000
20 -6.9438 2.00000
21 -6.7197 2.00000
22 -6.3989 2.00001
23 -6.1745 2.00500
24 -5.9307 2.06527
25 -5.8535 1.92935
26 0.1827 0.00000
27 0.2979 0.00000
28 0.5912 0.00000
29 0.6307 0.00000
30 0.8898 0.00000
31 1.1363 0.00000
32 1.2376 0.00000
33 1.3601 0.00000
34 1.4482 0.00000
35 1.6407 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
13.684 -16.768 -0.039 -0.021 0.008 0.050 0.027 -0.010
-16.768 20.575 0.050 0.027 -0.010 -0.063 -0.034 0.013
-0.039 0.050 -10.263 0.021 -0.050 12.679 -0.027 0.067
-0.021 0.027 0.021 -10.258 0.060 -0.027 12.672 -0.080
0.008 -0.010 -0.050 0.060 -10.342 0.067 -0.080 12.784
0.050 -0.063 12.679 -0.027 0.067 -15.583 0.037 -0.091
0.027 -0.034 -0.027 12.672 -0.080 0.037 -15.574 0.108
-0.010 0.013 0.067 -0.080 12.784 -0.091 0.108 -15.725
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.138 0.073 -0.029 0.056 0.029 -0.012
0.579 0.141 0.128 0.068 -0.025 0.025 0.013 -0.005
0.138 0.128 2.291 -0.040 0.098 0.294 -0.028 0.068
0.073 0.068 -0.040 2.290 -0.124 -0.028 0.287 -0.083
-0.029 -0.025 0.098 -0.124 2.456 0.068 -0.083 0.402
0.056 0.025 0.294 -0.028 0.068 0.043 -0.008 0.019
0.029 0.013 -0.028 0.287 -0.083 -0.008 0.042 -0.023
-0.012 -0.005 0.068 -0.083 0.402 0.019 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 55.65416 1141.78894 -201.61321 -26.73487 -141.50950 -660.52870
Hartree 812.25974 1535.61191 620.58281 -12.28515 -77.58795 -482.28407
E(xc) -204.45883 -203.54543 -204.55599 -0.06218 -0.23856 -0.39378
Local -1455.07031 -3222.97832 -1011.39057 31.16653 207.51076 1133.25026
n-local 15.95127 16.05457 15.86570 -0.91249 -0.17426 0.95682
augment 7.86948 6.21184 7.99480 0.64390 0.62872 0.16019
Kinetic 758.25268 715.79187 763.62856 8.47676 10.71215 7.60500
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0087563 -3.5315741 -1.9548459 0.2924988 -0.6586361 -1.2342743
in kB -3.2183838 -5.6582080 -3.1320098 0.4686349 -1.0552519 -1.9775264
external PRESSURE = -4.0028672 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
-----------------------------------------------------------------------------------------------
-.486E+02 0.181E+03 0.695E+02 0.519E+02 -.198E+03 -.782E+02 -.316E+01 0.161E+02 0.868E+01 -.646E-04 -.295E-03 0.116E-03
-.551E+02 -.471E+02 0.112E+03 0.414E+02 0.453E+02 -.116E+03 0.137E+02 0.174E+01 0.387E+01 -.181E-03 0.146E-03 -.128E-03
0.624E+02 0.795E+02 -.171E+03 -.569E+02 -.861E+02 0.187E+03 -.550E+01 0.645E+01 -.161E+02 -.181E-03 -.147E-03 0.392E-03
0.462E+02 -.134E+03 0.159E+02 -.155E+02 0.120E+03 -.250E+02 -.307E+02 0.139E+02 0.926E+01 -.142E-04 0.790E-04 0.199E-03
0.103E+03 0.150E+03 -.271E+01 -.105E+03 -.152E+03 0.235E+01 0.219E+01 0.258E+01 0.671E+00 -.732E-03 0.244E-04 0.637E-03
-.165E+03 0.629E+02 0.433E+02 0.169E+03 -.638E+02 -.436E+02 -.376E+01 0.941E+00 0.276E+00 0.463E-03 0.632E-03 -.293E-03
0.990E+02 -.665E+02 -.149E+03 -.100E+03 0.689E+02 0.151E+03 0.131E+01 -.250E+01 -.201E+01 0.731E-05 -.323E-03 0.455E-04
-.542E+02 -.147E+03 0.495E+02 0.559E+02 0.151E+03 -.513E+02 -.133E+01 -.440E+01 0.152E+01 -.645E-04 -.152E-03 -.186E-05
0.645E+01 0.439E+02 -.255E+02 -.624E+01 -.467E+02 0.272E+02 -.135E+00 0.266E+01 -.178E+01 -.602E-04 -.667E-04 0.255E-04
0.435E+02 0.178E+02 0.286E+02 -.460E+02 -.179E+02 -.307E+02 0.241E+01 0.817E-01 0.204E+01 -.793E-04 -.341E-04 0.144E-04
-.307E+02 0.227E+02 0.397E+02 0.319E+02 -.239E+02 -.423E+02 -.129E+01 0.133E+01 0.256E+01 0.836E-04 -.616E-04 -.509E-04
-.455E+02 0.617E+01 -.268E+02 0.475E+02 -.604E+01 0.290E+02 -.215E+01 -.116E+00 -.221E+01 0.976E-04 -.738E-05 0.132E-04
0.484E+02 -.983E+01 -.180E+02 -.514E+02 0.101E+02 0.183E+02 0.308E+01 -.298E+00 -.327E+00 -.250E-04 -.279E-04 0.150E-04
-.120E+02 -.198E+02 -.476E+02 0.136E+02 0.207E+02 0.501E+02 -.167E+01 -.988E+00 -.253E+01 -.919E-05 0.362E-05 0.675E-05
0.194E+02 -.372E+02 0.173E+02 -.222E+02 0.389E+02 -.173E+02 0.270E+01 -.161E+01 -.618E-01 0.854E-05 0.734E-04 0.139E-04
-.195E+02 -.203E+02 0.390E+02 0.208E+02 0.209E+02 -.418E+02 -.114E+01 -.601E+00 0.281E+01 0.423E-05 0.520E-04 -.457E-05
-.331E+02 -.267E+02 -.207E+02 0.350E+02 0.277E+02 0.229E+02 -.196E+01 -.997E+00 -.219E+01 -.300E-04 0.410E-04 -.169E-04
0.592E+02 -.836E+02 0.381E+02 -.635E+02 0.901E+02 -.416E+02 0.410E+01 -.647E+01 0.360E+01 0.283E-05 0.605E-04 0.142E-04
-----------------------------------------------------------------------------------------------
0.233E+02 -.279E+02 -.804E+01 -.711E-14 -.853E-13 0.000E+00 -.233E+02 0.279E+02 0.804E+01 -.775E-03 -.183E-05 0.998E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64364 2.45096 4.86052 0.163318 -0.012232 -0.031053
5.31179 4.95536 4.11803 -0.013429 -0.057068 -0.123757
3.08509 3.52606 6.79474 -0.084027 -0.094425 -0.108262
3.16216 5.95871 5.73241 0.049337 -0.046569 0.069969
3.27045 2.28165 5.72897 -0.275782 0.319867 0.309754
5.86431 3.44908 4.41379 0.252619 -0.008760 0.025047
2.65352 5.09455 7.04240 0.024442 -0.041262 0.106476
5.44545 6.59659 4.02225 0.384067 -0.186127 -0.282860
3.33800 1.04213 6.54124 0.074471 -0.078881 -0.029302
2.13074 2.24151 4.77364 -0.051128 -0.005230 -0.023007
6.46913 2.83502 3.19859 -0.068935 0.109913 -0.065120
6.90076 3.50918 5.49423 -0.127940 0.014390 0.010729
1.17411 5.23824 7.19955 0.067368 -0.063044 0.045215
3.42014 5.55332 8.23145 -0.119464 -0.060369 0.052532
4.16870 7.33129 4.06388 -0.160134 0.089759 -0.030356
6.00978 6.88986 2.67408 0.164657 0.045683 -0.039873
6.38112 7.07927 5.07905 -0.073625 0.052664 0.046070
2.67196 6.69238 5.34175 -0.205815 0.021690 0.067798
-----------------------------------------------------------------------------------
total drift: 0.012333 -0.008940 -0.004422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1902015137 eV
energy without entropy= -90.2175167160 energy(sigma->0) = -90.19930658
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.979 0.005 4.220
2 1.231 2.981 0.004 4.216
3 1.235 2.974 0.005 4.213
4 1.242 2.965 0.010 4.217
5 0.671 0.958 0.309 1.938
6 0.668 0.958 0.313 1.939
7 0.673 0.959 0.301 1.933
8 0.686 0.975 0.206 1.867
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.454
User time (sec): 160.566
System time (sec): 0.888
Elapsed time (sec): 161.574
Maximum memory used (kb): 889336.
Average memory used (kb): N/A
Minor page faults: 173477
Major page faults: 0
Voluntary context switches: 3104