iterations/neb0_image03_iter7_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:46:44
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 0.469 0.236 0.479- 5 1.63 6 1.63
2 0.560 0.468 0.375- 6 1.67 8 1.71
3 0.332 0.372 0.663- 5 1.66 7 1.67
4 0.305 0.646 0.599- 18 0.91 7 1.74
5 0.330 0.238 0.564- 9 1.48 10 1.48 1 1.63 3 1.66
6 0.603 0.319 0.436- 11 1.49 12 1.49 1 1.63 2 1.67
7 0.273 0.519 0.714- 14 1.48 13 1.50 3 1.67 4 1.74
8 0.513 0.633 0.390- 16 1.48 17 1.50 2 1.71
9 0.324 0.120 0.652- 5 1.48
10 0.215 0.248 0.472- 5 1.48
11 0.671 0.242 0.328- 6 1.49
12 0.691 0.338 0.555- 6 1.49
13 0.125 0.499 0.724- 7 1.50
14 0.344 0.543 0.842- 7 1.48
15 0.374 0.738 0.358-
16 0.585 0.699 0.278- 8 1.48
17 0.574 0.683 0.518- 8 1.50
18 0.323 0.733 0.584- 4 0.91
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)
0.468606360 0.235679470 0.478653810
0.560480530 0.468447020 0.374886290
0.332050720 0.371734310 0.662895970
0.305037930 0.645735520 0.599294690
0.329950050 0.238482660 0.563581300
0.602698020 0.318599110 0.436253990
0.272982830 0.519454720 0.714075310
0.512963330 0.632538010 0.389866750
0.324359120 0.120480580 0.652019150
0.214783480 0.247709350 0.471640270
0.670673760 0.242062090 0.328490630
0.690676070 0.337507770 0.555022550
0.124740540 0.499286710 0.724438850
0.343534890 0.542674400 0.842310980
0.374416800 0.737654740 0.357576610
0.584589520 0.698537380 0.277883770
0.574186250 0.682676100 0.517874900
0.323355940 0.733258050 0.584292180
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)
0.46860636 0.23567947 0.47865381
0.56048053 0.46844702 0.37488629
0.33205072 0.37173431 0.66289597
0.30503793 0.64573552 0.59929469
0.32995005 0.23848266 0.56358130
0.60269802 0.31859911 0.43625399
0.27298283 0.51945472 0.71407531
0.51296333 0.63253801 0.38986675
0.32435912 0.12048058 0.65201915
0.21478348 0.24770935 0.47164027
0.67067376 0.24206209 0.32849063
0.69067607 0.33750777 0.55502255
0.12474054 0.49928671 0.72443885
0.34353489 0.54267440 0.84231098
0.37441680 0.73765474 0.35757661
0.58458952 0.69853738 0.27788377
0.57418625 0.68267610 0.51787490
0.32335594 0.73325805 0.58429218
position of ions in cartesian coordinates (Angst):
4.68606360 2.35679470 4.78653810
5.60480530 4.68447020 3.74886290
3.32050720 3.71734310 6.62895970
3.05037930 6.45735520 5.99294690
3.29950050 2.38482660 5.63581300
6.02698020 3.18599110 4.36253990
2.72982830 5.19454720 7.14075310
5.12963330 6.32538010 3.89866750
3.24359120 1.20480580 6.52019150
2.14783480 2.47709350 4.71640270
6.70673760 2.42062090 3.28490630
6.90676070 3.37507770 5.55022550
1.24740540 4.99286710 7.24438850
3.43534890 5.42674400 8.42310980
3.74416800 7.37654740 3.57576610
5.84589520 6.98537380 2.77883770
5.74186250 6.82676100 5.17874900
3.23355940 7.33258050 5.84292180
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 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 : 624
total energy-change (2. order) : 0.3640181E+03 (-0.1425766E+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 = 874.51870781
-Hartree energ DENC = -2676.27563909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.47198144
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01601339
eigenvalues EBANDS = -266.40576284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.01809193 eV
energy without entropy = 364.03410531 energy(sigma->0) = 364.02342972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3596296E+03 (-0.3472473E+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 = 874.51870781
-Hartree energ DENC = -2676.27563909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.47198144
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00352134
eigenvalues EBANDS = -626.05494424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.38844525 eV
energy without entropy = 4.38492391 energy(sigma->0) = 4.38727147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9825348E+02 (-0.9785917E+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 = 874.51870781
-Hartree energ DENC = -2676.27563909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.47198144
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01284056
eigenvalues EBANDS = -724.31774189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.86503319 eV
energy without entropy = -93.87787374 energy(sigma->0) = -93.86931337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4673521E+01 (-0.4659545E+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 = 874.51870781
-Hartree energ DENC = -2676.27563909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.47198144
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -728.99001829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.53855428 eV
energy without entropy = -98.55015014 energy(sigma->0) = -98.54241957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9859162E-01 (-0.9854321E-01)
number of electron 49.9999960 magnetization
augmentation part 2.7042744 magnetization
Broyden mixing:
rms(total) = 0.21682E+01 rms(broyden)= 0.21670E+01
rms(prec ) = 0.26945E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2676.27563909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.47198144
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -729.08860991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.63714590 eV
energy without entropy = -98.64874176 energy(sigma->0) = -98.64101119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8739129E+01 (-0.3191568E+01)
number of electron 49.9999962 magnetization
augmentation part 2.1205662 magnetization
Broyden mixing:
rms(total) = 0.11266E+01 rms(broyden)= 0.11262E+01
rms(prec ) = 0.12596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
1.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2778.71795682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.18363339
PAW double counting = 2990.47033196 -2928.85719472
entropy T*S EENTRO = 0.01384599
eigenvalues EBANDS = -623.14453525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89801645 eV
energy without entropy = -89.91186244 energy(sigma->0) = -89.90263178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7581427E+00 (-0.1763965E+00)
number of electron 49.9999963 magnetization
augmentation part 2.0380300 magnetization
Broyden mixing:
rms(total) = 0.47874E+00 rms(broyden)= 0.47868E+00
rms(prec ) = 0.58785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
1.1400 1.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2801.29677903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.02824546
PAW double counting = 4404.83406869 -4343.30122934
entropy T*S EENTRO = 0.01346520
eigenvalues EBANDS = -601.57150373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.13987374 eV
energy without entropy = -89.15333894 energy(sigma->0) = -89.14436214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3751100E+00 (-0.5930761E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0597846 magnetization
Broyden mixing:
rms(total) = 0.17461E+00 rms(broyden)= 0.17459E+00
rms(prec ) = 0.23769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
2.1551 1.0955 1.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2815.66879823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21142143
PAW double counting = 5016.69975087 -4955.17201974
entropy T*S EENTRO = 0.01238229
eigenvalues EBANDS = -588.00135940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.76476378 eV
energy without entropy = -88.77714607 energy(sigma->0) = -88.76889121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9262019E-01 (-0.1428719E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0593073 magnetization
Broyden mixing:
rms(total) = 0.44559E-01 rms(broyden)= 0.44535E-01
rms(prec ) = 0.87027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
2.3478 1.0660 1.0660 1.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2831.89024448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24210395
PAW double counting = 5265.46499074 -5204.00301136
entropy T*S EENTRO = 0.01266156
eigenvalues EBANDS = -572.65250301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.67214359 eV
energy without entropy = -88.68480515 energy(sigma->0) = -88.67636411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7195852E-02 (-0.3136586E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0524697 magnetization
Broyden mixing:
rms(total) = 0.30348E-01 rms(broyden)= 0.30338E-01
rms(prec ) = 0.57047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
2.2358 2.2358 0.9743 1.1398 1.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2838.92094117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54728018
PAW double counting = 5286.87239864 -5225.42034898
entropy T*S EENTRO = 0.01273076
eigenvalues EBANDS = -565.90992616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.66494774 eV
energy without entropy = -88.67767850 energy(sigma->0) = -88.66919133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4898334E-02 (-0.1833406E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0591571 magnetization
Broyden mixing:
rms(total) = 0.20778E-01 rms(broyden)= 0.20763E-01
rms(prec ) = 0.37892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.4449 2.3543 0.9326 0.9326 1.0778 1.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2841.37350926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54063527
PAW double counting = 5230.49487314 -5169.00668833
entropy T*S EENTRO = 0.01249115
eigenvalues EBANDS = -563.49150706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.66984607 eV
energy without entropy = -88.68233723 energy(sigma->0) = -88.67400979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3029706E-03 (-0.4038544E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0559185 magnetization
Broyden mixing:
rms(total) = 0.14466E-01 rms(broyden)= 0.14464E-01
rms(prec ) = 0.27269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
2.5710 2.5710 0.9150 1.1242 1.1242 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2843.47734254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62756608
PAW double counting = 5240.95486884 -5179.47103086
entropy T*S EENTRO = 0.01251978
eigenvalues EBANDS = -561.47058935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.67014905 eV
energy without entropy = -88.68266882 energy(sigma->0) = -88.67432230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4222088E-02 (-0.8433921E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0545133 magnetization
Broyden mixing:
rms(total) = 0.12692E-01 rms(broyden)= 0.12679E-01
rms(prec ) = 0.20131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
2.9362 2.5210 1.6770 1.1094 1.1094 0.9332 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2845.04448930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64740960
PAW double counting = 5233.88432126 -5172.38959684
entropy T*S EENTRO = 0.01248667
eigenvalues EBANDS = -559.93836153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.67437113 eV
energy without entropy = -88.68685781 energy(sigma->0) = -88.67853336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.1764265E-02 (-0.1261283E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0548652 magnetization
Broyden mixing:
rms(total) = 0.88770E-02 rms(broyden)= 0.88765E-02
rms(prec ) = 0.13634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
3.5942 2.5911 2.0285 1.0887 1.0887 0.9549 0.9549 0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2845.90478142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66187306
PAW double counting = 5233.13460403 -5171.63643994
entropy T*S EENTRO = 0.01244333
eigenvalues EBANDS = -559.09769347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.67613540 eV
energy without entropy = -88.68857873 energy(sigma->0) = -88.68028318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2202011E-02 (-0.1738858E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0548922 magnetization
Broyden mixing:
rms(total) = 0.31980E-02 rms(broyden)= 0.31872E-02
rms(prec ) = 0.63433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
4.8440 2.7150 2.0951 1.4020 0.9925 0.9925 1.0885 1.0885 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2846.54409028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67137763
PAW double counting = 5234.90457508 -5173.40738760
entropy T*S EENTRO = 0.01241771
eigenvalues EBANDS = -558.46908897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.67833741 eV
energy without entropy = -88.69075512 energy(sigma->0) = -88.68247665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1919929E-02 (-0.2294421E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0547902 magnetization
Broyden mixing:
rms(total) = 0.21418E-02 rms(broyden)= 0.21413E-02
rms(prec ) = 0.37232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7736
5.5685 2.5880 2.5880 0.9904 0.9904 1.5118 1.0984 1.0984 1.2637 0.9460
0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2846.76603121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66717744
PAW double counting = 5234.20292321 -5172.70707803
entropy T*S EENTRO = 0.01241936
eigenvalues EBANDS = -558.24352711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68025734 eV
energy without entropy = -88.69267670 energy(sigma->0) = -88.68439712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1084838E-02 (-0.1253581E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0546988 magnetization
Broyden mixing:
rms(total) = 0.11002E-02 rms(broyden)= 0.10997E-02
rms(prec ) = 0.19562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9058
6.7313 3.1464 2.4462 1.9857 0.9877 0.9877 1.3936 1.0946 1.0946 1.1579
0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2846.91065945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66929982
PAW double counting = 5235.85236293 -5174.35770202
entropy T*S EENTRO = 0.01241790
eigenvalues EBANDS = -558.10092036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68134218 eV
energy without entropy = -88.69376008 energy(sigma->0) = -88.68548148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.5194741E-03 (-0.6586323E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0549538 magnetization
Broyden mixing:
rms(total) = 0.73988E-03 rms(broyden)= 0.73916E-03
rms(prec ) = 0.11080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9256
7.0692 3.4896 2.4447 2.4447 0.9902 0.9902 1.2853 1.2853 1.1209 1.1209
1.0365 0.8776 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2846.80167922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66164118
PAW double counting = 5234.51230099 -5173.01683952
entropy T*S EENTRO = 0.01241288
eigenvalues EBANDS = -558.20355697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68186165 eV
energy without entropy = -88.69427454 energy(sigma->0) = -88.68599928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1666639E-03 (-0.1287867E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0549816 magnetization
Broyden mixing:
rms(total) = 0.50232E-03 rms(broyden)= 0.50223E-03
rms(prec ) = 0.68554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9364
7.3256 3.7924 2.4660 2.3657 0.9897 0.9897 1.4392 1.4392 1.3059 1.0956
1.0956 0.9610 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2846.80444445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66158746
PAW double counting = 5234.75289253 -5173.25742624
entropy T*S EENTRO = 0.01241049
eigenvalues EBANDS = -558.20090711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68202832 eV
energy without entropy = -88.69443881 energy(sigma->0) = -88.68616515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.5560029E-04 (-0.1387502E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0548465 magnetization
Broyden mixing:
rms(total) = 0.37377E-03 rms(broyden)= 0.37330E-03
rms(prec ) = 0.51169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9572
7.3785 4.2349 2.6529 2.3060 1.9613 1.3449 1.3449 0.9912 0.9912 1.0965
1.0965 1.0619 1.0619 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2846.82460619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66300806
PAW double counting = 5235.38455051 -5173.88930800
entropy T*S EENTRO = 0.01241085
eigenvalues EBANDS = -558.18199815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68208392 eV
energy without entropy = -88.69449477 energy(sigma->0) = -88.68622087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.3151584E-04 (-0.3991759E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0548468 magnetization
Broyden mixing:
rms(total) = 0.98518E-04 rms(broyden)= 0.98466E-04
rms(prec ) = 0.16971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9820
7.7430 4.6381 2.7478 2.4522 2.0092 1.3862 1.3862 0.9905 0.9905 1.3966
1.0848 1.0848 1.0008 1.0008 0.8999 0.8999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2846.81581403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66283246
PAW double counting = 5235.27473462 -5173.77931303
entropy T*S EENTRO = 0.01241164
eigenvalues EBANDS = -558.19082610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68211543 eV
energy without entropy = -88.69452708 energy(sigma->0) = -88.68625265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.1855666E-04 (-0.5025309E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0548592 magnetization
Broyden mixing:
rms(total) = 0.26475E-03 rms(broyden)= 0.26459E-03
rms(prec ) = 0.33441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
7.7692 4.7318 2.8658 2.5624 1.8510 1.8510 0.9915 0.9915 1.1558 1.1558
1.0936 1.0936 0.9990 0.9604 0.9604 0.8697 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2846.81439377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66278215
PAW double counting = 5235.15824268 -5173.66279116
entropy T*S EENTRO = 0.01241202
eigenvalues EBANDS = -558.19224491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68213399 eV
energy without entropy = -88.69454601 energy(sigma->0) = -88.68627133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2744241E-05 (-0.8873809E-07)
number of electron 49.9999963 magnetization
augmentation part 2.0548592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.51870781
-Hartree energ DENC = -2846.81684096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66285828
PAW double counting = 5235.14280974 -5173.64743052
entropy T*S EENTRO = 0.01241159
eigenvalues EBANDS = -558.18980387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.68213673 eV
energy without entropy = -88.69454832 energy(sigma->0) = -88.68627393
--------------------------------------------------------------------------------------------------------
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 -79.7856 2 -79.5351 3 -79.6164 4 -79.5769 5 -93.1916
6 -93.1757 7 -93.4650 8 -93.0672 9 -39.8460 10 -39.8346
11 -39.7187 12 -39.6676 13 -39.7621 14 -39.8751 15 -39.0845
16 -39.0739 17 -39.5555 18 -44.9809
E-fermi : -5.3795 XC(G=0): -2.6674 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1676 2.00000
2 -23.9607 2.00000
3 -23.4197 2.00000
4 -23.1542 2.00000
5 -14.2055 2.00000
6 -13.5523 2.00000
7 -12.7127 2.00000
8 -11.6486 2.00000
9 -10.4193 2.00000
10 -9.8725 2.00000
11 -9.4114 2.00000
12 -9.2325 2.00000
13 -8.8527 2.00000
14 -8.5950 2.00000
15 -8.4096 2.00000
16 -7.9424 2.00000
17 -7.6375 2.00000
18 -7.3534 2.00000
19 -6.9514 2.00000
20 -6.9045 2.00000
21 -6.8315 2.00000
22 -6.3152 2.00000
23 -6.1081 2.00000
24 -5.8790 2.00234
25 -5.5473 1.99886
26 -1.0718 -0.00000
27 0.0932 0.00000
28 0.4183 0.00000
29 0.5594 0.00000
30 0.5797 0.00000
31 0.9237 0.00000
32 1.2935 0.00000
33 1.4074 0.00000
34 1.5517 0.00000
35 1.5689 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.9612 2.00000
3 -23.4203 2.00000
4 -23.1547 2.00000
5 -14.2058 2.00000
6 -13.5528 2.00000
7 -12.7128 2.00000
8 -11.6490 2.00000
9 -10.4179 2.00000
10 -9.8738 2.00000
11 -9.4132 2.00000
12 -9.2334 2.00000
13 -8.8519 2.00000
14 -8.5946 2.00000
15 -8.4100 2.00000
16 -7.9432 2.00000
17 -7.6390 2.00000
18 -7.3546 2.00000
19 -6.9536 2.00000
20 -6.9053 2.00000
21 -6.8328 2.00000
22 -6.3164 2.00000
23 -6.1032 2.00000
24 -5.8847 2.00206
25 -5.5484 2.00117
26 -1.0664 -0.00000
27 0.2656 0.00000
28 0.4291 0.00000
29 0.5923 0.00000
30 0.5982 0.00000
31 0.7887 0.00000
32 1.0432 0.00000
33 1.4287 0.00000
34 1.4629 0.00000
35 1.5777 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.9613 2.00000
3 -23.4202 2.00000
4 -23.1547 2.00000
5 -14.2043 2.00000
6 -13.5537 2.00000
7 -12.7153 2.00000
8 -11.6490 2.00000
9 -10.4134 2.00000
10 -9.8725 2.00000
11 -9.4114 2.00000
12 -9.2407 2.00000
13 -8.8511 2.00000
14 -8.5974 2.00000
15 -8.4111 2.00000
16 -7.9450 2.00000
17 -7.6394 2.00000
18 -7.3530 2.00000
19 -6.9535 2.00000
20 -6.8973 2.00000
21 -6.8293 2.00000
22 -6.3178 2.00000
23 -6.1097 2.00000
24 -5.8795 2.00231
25 -5.5456 1.99505
26 -1.0355 -0.00000
27 0.0719 0.00000
28 0.3090 0.00000
29 0.5472 0.00000
30 0.6049 0.00000
31 0.9904 0.00000
32 1.1627 0.00000
33 1.3322 0.00000
34 1.4714 0.00000
35 1.6469 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1682 2.00000
2 -23.9612 2.00000
3 -23.4201 2.00000
4 -23.1547 2.00000
5 -14.2058 2.00000
6 -13.5526 2.00000
7 -12.7129 2.00000
8 -11.6492 2.00000
9 -10.4190 2.00000
10 -9.8731 2.00000
11 -9.4128 2.00000
12 -9.2327 2.00000
13 -8.8525 2.00000
14 -8.5959 2.00000
15 -8.4090 2.00000
16 -7.9442 2.00000
17 -7.6379 2.00000
18 -7.3550 2.00000
19 -6.9514 2.00000
20 -6.9053 2.00000
21 -6.8316 2.00000
22 -6.3160 2.00000
23 -6.1091 2.00000
24 -5.8812 2.00223
25 -5.5478 1.99986
26 -1.0709 -0.00000
27 0.2246 0.00000
28 0.3711 0.00000
29 0.5100 0.00000
30 0.6745 0.00000
31 0.9348 0.00000
32 1.1006 0.00000
33 1.4171 0.00000
34 1.5166 0.00000
35 1.5575 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.9612 2.00000
3 -23.4202 2.00000
4 -23.1547 2.00000
5 -14.2042 2.00000
6 -13.5538 2.00000
7 -12.7152 2.00000
8 -11.6490 2.00000
9 -10.4117 2.00000
10 -9.8733 2.00000
11 -9.4127 2.00000
12 -9.2411 2.00000
13 -8.8499 2.00000
14 -8.5968 2.00000
15 -8.4111 2.00000
16 -7.9450 2.00000
17 -7.6402 2.00000
18 -7.3532 2.00000
19 -6.9550 2.00000
20 -6.8973 2.00000
21 -6.8297 2.00000
22 -6.3182 2.00000
23 -6.1037 2.00000
24 -5.8845 2.00207
25 -5.5462 1.99625
26 -1.0336 -0.00000
27 0.1434 0.00000
28 0.4284 0.00000
29 0.5362 0.00000
30 0.7357 0.00000
31 0.8602 0.00000
32 1.0760 0.00000
33 1.2913 0.00000
34 1.4378 0.00000
35 1.5180 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.9613 2.00000
3 -23.4201 2.00000
4 -23.1548 2.00000
5 -14.2043 2.00000
6 -13.5536 2.00000
7 -12.7153 2.00000
8 -11.6491 2.00000
9 -10.4128 2.00000
10 -9.8727 2.00000
11 -9.4122 2.00000
12 -9.2405 2.00000
13 -8.8503 2.00000
14 -8.5980 2.00000
15 -8.4100 2.00000
16 -7.9461 2.00000
17 -7.6392 2.00000
18 -7.3538 2.00000
19 -6.9529 2.00000
20 -6.8971 2.00000
21 -6.8286 2.00000
22 -6.3179 2.00000
23 -6.1097 2.00000
24 -5.8807 2.00225
25 -5.5457 1.99515
26 -1.0346 -0.00000
27 0.0860 0.00000
28 0.3713 0.00000
29 0.5847 0.00000
30 0.7765 0.00000
31 0.8918 0.00000
32 0.9843 0.00000
33 1.2437 0.00000
34 1.4959 0.00000
35 1.5756 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1681 2.00000
2 -23.9612 2.00000
3 -23.4202 2.00000
4 -23.1547 2.00000
5 -14.2057 2.00000
6 -13.5527 2.00000
7 -12.7129 2.00000
8 -11.6492 2.00000
9 -10.4174 2.00000
10 -9.8740 2.00000
11 -9.4141 2.00000
12 -9.2332 2.00000
13 -8.8512 2.00000
14 -8.5951 2.00000
15 -8.4090 2.00000
16 -7.9443 2.00000
17 -7.6388 2.00000
18 -7.3552 2.00000
19 -6.9527 2.00000
20 -6.9053 2.00000
21 -6.8319 2.00000
22 -6.3162 2.00000
23 -6.1033 2.00000
24 -5.8860 2.00200
25 -5.5482 2.00086
26 -1.0655 -0.00000
27 0.3159 0.00000
28 0.4280 0.00000
29 0.5800 0.00000
30 0.7066 0.00000
31 0.8826 0.00000
32 1.0791 0.00000
33 1.2413 0.00000
34 1.4410 0.00000
35 1.5623 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1676 2.00000
2 -23.9608 2.00000
3 -23.4198 2.00000
4 -23.1543 2.00000
5 -14.2041 2.00000
6 -13.5534 2.00000
7 -12.7149 2.00000
8 -11.6487 2.00000
9 -10.4110 2.00000
10 -9.8733 2.00000
11 -9.4132 2.00000
12 -9.2406 2.00000
13 -8.8488 2.00000
14 -8.5968 2.00000
15 -8.4096 2.00000
16 -7.9458 2.00000
17 -7.6395 2.00000
18 -7.3533 2.00000
19 -6.9538 2.00000
20 -6.8967 2.00000
21 -6.8282 2.00000
22 -6.3176 2.00000
23 -6.1034 2.00000
24 -5.8852 2.00204
25 -5.5458 1.99548
26 -1.0321 -0.00000
27 0.1472 0.00000
28 0.4643 0.00000
29 0.5386 0.00000
30 0.7886 0.00000
31 0.9453 0.00000
32 1.2142 0.00000
33 1.2976 0.00000
34 1.3528 0.00000
35 1.5425 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
13.695 -16.781 -0.040 -0.021 0.004 0.051 0.027 -0.004
-16.781 20.592 0.051 0.027 -0.004 -0.065 -0.034 0.006
-0.040 0.051 -10.263 0.012 -0.038 12.679 -0.016 0.051
-0.021 0.027 0.012 -10.267 0.062 -0.016 12.684 -0.082
0.004 -0.004 -0.038 0.062 -10.370 0.051 -0.082 12.823
0.051 -0.065 12.679 -0.016 0.051 -15.584 0.021 -0.068
0.027 -0.034 -0.016 12.684 -0.082 0.021 -15.591 0.111
-0.004 0.006 0.051 -0.082 12.823 -0.068 0.111 -15.777
total augmentation occupancy for first ion, spin component: 1
3.036 0.587 0.145 0.075 -0.013 0.059 0.030 -0.005
0.587 0.144 0.130 0.068 -0.011 0.027 0.014 -0.002
0.145 0.130 2.275 -0.023 0.074 0.280 -0.016 0.051
0.075 0.068 -0.023 2.302 -0.127 -0.016 0.288 -0.084
-0.013 -0.011 0.074 -0.127 2.492 0.051 -0.084 0.425
0.059 0.027 0.280 -0.016 0.051 0.039 -0.005 0.015
0.030 0.014 -0.016 0.288 -0.084 -0.005 0.042 -0.024
-0.005 -0.002 0.051 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 -67.80974 1108.98324 -166.65690 -78.39794 -53.01985 -613.37201
Hartree 699.36774 1495.38835 652.05931 -56.76378 -27.74249 -439.98366
E(xc) -203.36184 -202.10839 -203.48392 -0.10368 -0.16388 -0.43082
Local -1220.21017 -3140.58311 -1080.63023 138.79786 75.86205 1039.46206
n-local 14.02791 12.06765 14.74864 -0.61964 0.13608 1.10069
augment 8.19942 5.90342 8.43991 0.03750 0.32890 0.47847
Kinetic 757.41170 701.93292 763.65540 1.79956 6.45282 11.23395
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8419256 -10.8828578 -4.3347326 4.7498742 1.8536148 -1.5113129
in kB -7.7576234 -17.4362681 -6.9450104 7.6101407 2.9698196 -2.4213913
external PRESSURE = -10.7129673 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
-----------------------------------------------------------------------------------------------
-.303E+02 0.178E+03 0.633E+02 0.317E+02 -.194E+03 -.721E+02 -.137E+01 0.161E+02 0.863E+01 0.104E-03 -.107E-03 0.148E-03
-.764E+02 -.485E+02 0.135E+03 0.798E+02 0.484E+02 -.151E+03 -.441E+01 0.859E+00 0.153E+02 0.125E-03 0.237E-04 -.202E-03
0.305E+02 0.461E+02 -.137E+03 -.192E+02 -.491E+02 0.147E+03 -.116E+02 0.361E+01 -.106E+02 0.165E-03 -.210E-03 0.248E-03
0.705E+02 -.115E+03 0.139E+01 -.757E+02 0.898E+02 -.145E+02 0.388E+01 0.191E+02 0.148E+02 0.151E-03 0.189E-03 0.119E-03
0.121E+03 0.131E+03 -.604E+01 -.123E+03 -.133E+03 0.581E+01 0.231E+01 0.269E+01 0.851E+00 -.384E-03 0.173E-03 0.557E-03
-.164E+03 0.621E+02 0.238E+02 0.167E+03 -.638E+02 -.229E+02 -.333E+01 0.262E+01 -.121E+01 0.331E-03 0.541E-03 -.293E-03
0.845E+02 -.506E+02 -.131E+03 -.872E+02 0.489E+02 0.137E+03 0.313E+01 0.237E+01 -.768E+01 0.190E-03 -.366E-03 0.232E-04
0.566E+01 -.118E+03 0.479E+02 0.261E+01 0.126E+03 -.487E+02 -.798E+01 -.740E+01 0.210E+00 0.229E-03 -.253E-03 -.112E-03
0.113E+02 0.416E+02 -.276E+02 -.114E+02 -.444E+02 0.296E+02 0.113E+00 0.257E+01 -.198E+01 -.186E-04 -.414E-04 0.106E-04
0.448E+02 0.126E+02 0.278E+02 -.475E+02 -.124E+02 -.300E+02 0.253E+01 -.221E+00 0.202E+01 -.186E-04 -.271E-04 0.341E-04
-.323E+02 0.270E+02 0.337E+02 0.337E+02 -.286E+02 -.361E+02 -.146E+01 0.166E+01 0.233E+01 0.156E-04 -.355E-04 -.374E-04
-.423E+02 0.305E+01 -.309E+02 0.441E+02 -.263E+01 0.334E+02 -.186E+01 -.408E+00 -.252E+01 0.231E-04 0.120E-04 0.192E-04
0.486E+02 -.596E+00 -.166E+02 -.514E+02 0.414E+00 0.168E+02 0.308E+01 0.469E+00 -.197E+00 -.282E-04 -.348E-04 0.312E-04
-.106E+02 -.120E+02 -.473E+02 0.121E+02 0.127E+02 0.501E+02 -.157E+01 -.449E+00 -.279E+01 0.270E-04 0.919E-06 0.319E-04
0.189E+02 -.262E+02 0.228E+02 -.190E+02 0.253E+02 -.226E+02 0.129E+01 -.119E+01 0.430E+00 0.597E-04 0.487E-04 -.429E-05
-.202E+02 -.271E+02 0.329E+02 0.220E+02 0.283E+02 -.354E+02 -.144E+01 -.146E+01 0.234E+01 0.211E-04 0.184E-04 -.816E-05
-.285E+02 -.278E+02 -.232E+02 0.295E+02 0.287E+02 0.256E+02 -.128E+01 -.102E+01 -.253E+01 -.481E-06 0.288E-04 -.197E-04
-.914E+01 -.106E+03 0.109E+02 0.120E+02 0.119E+03 -.130E+02 -.209E+01 -.100E+02 0.202E+01 0.482E-04 0.978E-04 0.129E-04
-----------------------------------------------------------------------------------------------
0.220E+02 -.299E+02 -.194E+02 0.906E-13 0.156E-12 0.195E-13 -.221E+02 0.299E+02 0.194E+02 0.104E-02 0.592E-04 0.559E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68606 2.35679 4.78654 0.083777 -0.353256 -0.160950
5.60481 4.68447 3.74886 -1.020559 0.772250 0.300357
3.32051 3.71734 6.62896 -0.224279 0.671517 -0.185234
3.05038 6.45736 5.99295 -1.313440 -6.083205 1.699112
3.29950 2.38483 5.63581 -0.055977 0.797695 0.626160
6.02698 3.18599 4.36254 -0.167408 0.980372 -0.320364
2.72983 5.19455 7.14075 0.438651 0.761601 -1.511385
5.12963 6.32538 3.89867 0.293119 1.111289 -0.613929
3.24359 1.20481 6.52019 -0.020802 -0.219094 0.026364
2.14783 2.47709 4.71640 -0.153391 -0.063127 -0.156877
6.70674 2.42062 3.28491 -0.028220 0.070917 0.003316
6.90676 3.37508 5.55023 -0.014866 0.011477 -0.006355
1.24741 4.99287 7.24439 0.206956 0.287683 0.022472
3.43535 5.42674 8.42311 -0.069829 0.214245 0.039553
3.74417 7.37655 3.57577 1.194793 -2.124716 0.600286
5.84590 6.98537 2.77884 0.396970 -0.222354 -0.173255
5.74186 6.82676 5.17875 -0.281299 -0.163082 -0.112508
3.23356 7.33258 5.84292 0.735804 3.549790 -0.076763
-----------------------------------------------------------------------------------
total drift: -0.008237 -0.000922 0.005350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.6821367324 eV
energy without entropy= -88.6945483204 energy(sigma->0) = -88.68627393
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.987 0.005 4.227
2 1.234 2.931 0.004 4.169
3 1.234 2.958 0.004 4.196
4 1.225 2.990 0.008 4.223
5 0.673 0.960 0.307 1.941
6 0.671 0.943 0.297 1.911
7 0.663 0.892 0.260 1.814
8 0.672 0.881 0.167 1.720
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.152 0.001 0.000 0.152
15 0.126 0.000 0.000 0.126
16 0.153 0.001 0.000 0.154
17 0.148 0.001 0.000 0.149
18 0.170 0.008 0.001 0.179
--------------------------------------------------
tot 9.12 15.56 1.05 25.73
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 163.344
User time (sec): 162.389
System time (sec): 0.956
Elapsed time (sec): 163.461
Maximum memory used (kb): 888720.
Average memory used (kb): N/A
Minor page faults: 176857
Major page faults: 0
Voluntary context switches: 2896