iterations/neb0_image08_iter17_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 21:15:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.220 0.490- 6 1.64 5 1.65
2 0.557 0.457 0.396- 8 1.65 6 1.66
3 0.329 0.358 0.674- 5 1.63 7 1.66
4 0.365 0.594 0.543- 7 1.67 8 1.68
5 0.334 0.223 0.582- 9 1.49 10 1.50 3 1.63 1 1.65
6 0.603 0.305 0.442- 11 1.49 12 1.50 1 1.64 2 1.66
7 0.294 0.520 0.674- 14 1.52 13 1.53 3 1.66 4 1.67
8 0.501 0.604 0.445- 17 1.49 16 1.50 2 1.65 4 1.68
9 0.338 0.107 0.676- 5 1.49
10 0.216 0.218 0.490- 5 1.50
11 0.662 0.231 0.326- 6 1.49
12 0.700 0.315 0.555- 6 1.50
13 0.141 0.526 0.679- 7 1.53
14 0.344 0.566 0.810- 7 1.52
15 0.330 0.847 0.413-
16 0.505 0.678 0.315- 8 1.50
17 0.602 0.671 0.532- 8 1.49
18 0.316 0.833 0.489-
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)
0.471016930 0.219852340 0.490127430
0.556899220 0.457211750 0.395985810
0.329185960 0.357724550 0.673610120
0.364701770 0.594118420 0.542615290
0.334248930 0.222805080 0.582384250
0.603213640 0.304971940 0.441858350
0.293653390 0.520058210 0.673918670
0.501435400 0.604375470 0.445438280
0.337973430 0.107310050 0.676448290
0.216412320 0.217553750 0.489643510
0.662033630 0.231019500 0.326277560
0.700330530 0.314757590 0.555423060
0.141071020 0.525858420 0.678636060
0.344455960 0.565500910 0.809809420
0.329907800 0.846982870 0.413186990
0.505409800 0.678453410 0.314871980
0.602348950 0.670655290 0.532025810
0.315787480 0.833308410 0.488797140
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)
0.47101693 0.21985234 0.49012743
0.55689922 0.45721175 0.39598581
0.32918596 0.35772455 0.67361012
0.36470177 0.59411842 0.54261529
0.33424893 0.22280508 0.58238425
0.60321364 0.30497194 0.44185835
0.29365339 0.52005821 0.67391867
0.50143540 0.60437547 0.44543828
0.33797343 0.10731005 0.67644829
0.21641232 0.21755375 0.48964351
0.66203363 0.23101950 0.32627756
0.70033053 0.31475759 0.55542306
0.14107102 0.52585842 0.67863606
0.34445596 0.56550091 0.80980942
0.32990780 0.84698287 0.41318699
0.50540980 0.67845341 0.31487198
0.60234895 0.67065529 0.53202581
0.31578748 0.83330841 0.48879714
position of ions in cartesian coordinates (Angst):
4.71016930 2.19852340 4.90127430
5.56899220 4.57211750 3.95985810
3.29185960 3.57724550 6.73610120
3.64701770 5.94118420 5.42615290
3.34248930 2.22805080 5.82384250
6.03213640 3.04971940 4.41858350
2.93653390 5.20058210 6.73918670
5.01435400 6.04375470 4.45438280
3.37973430 1.07310050 6.76448290
2.16412320 2.17553750 4.89643510
6.62033630 2.31019500 3.26277560
7.00330530 3.14757590 5.55423060
1.41071020 5.25858420 6.78636060
3.44455960 5.65500910 8.09809420
3.29907800 8.46982870 4.13186990
5.05409800 6.78453410 3.14871980
6.02348950 6.70655290 5.32025810
3.15787480 8.33308410 4.88797140
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3711131E+03 (-0.1425570E+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 = 1053.78371725
-Hartree energ DENC = -2850.81394843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85536711
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00947033
eigenvalues EBANDS = -264.44628508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.11313918 eV
energy without entropy = 371.10366884 energy(sigma->0) = 371.10998240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3685757E+03 (-0.3563318E+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 = 1053.78371725
-Hartree energ DENC = -2850.81394843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85536711
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00723615
eigenvalues EBANDS = -633.01977930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.53741078 eV
energy without entropy = 2.53017463 energy(sigma->0) = 2.53499873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9870048E+02 (-0.9836290E+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 = 1053.78371725
-Hartree energ DENC = -2850.81394843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85536711
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01379299
eigenvalues EBANDS = -731.72681696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.16307004 eV
energy without entropy = -96.17686303 energy(sigma->0) = -96.16766770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4449711E+01 (-0.4437659E+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 = 1053.78371725
-Hartree energ DENC = -2850.81394843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85536711
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01618327
eigenvalues EBANDS = -736.17891823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61278103 eV
energy without entropy = -100.62896430 energy(sigma->0) = -100.61817545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8957920E-01 (-0.8952960E-01)
number of electron 50.0000020 magnetization
augmentation part 2.6926817 magnetization
Broyden mixing:
rms(total) = 0.22247E+01 rms(broyden)= 0.22238E+01
rms(prec ) = 0.27304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -2850.81394843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85536711
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01595538
eigenvalues EBANDS = -736.26826954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.70236024 eV
energy without entropy = -100.71831561 energy(sigma->0) = -100.70767870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8530960E+01 (-0.3077052E+01)
number of electron 50.0000015 magnetization
augmentation part 2.1199593 magnetization
Broyden mixing:
rms(total) = 0.11611E+01 rms(broyden)= 0.11608E+01
rms(prec ) = 0.12921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
1.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -2951.43374805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59319159
PAW double counting = 3095.82270763 -3034.16627720
entropy T*S EENTRO = 0.01794652
eigenvalues EBANDS = -632.42408887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.17139994 eV
energy without entropy = -92.18934646 energy(sigma->0) = -92.17738211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8109489E+00 (-0.1678957E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0339315 magnetization
Broyden mixing:
rms(total) = 0.47534E+00 rms(broyden)= 0.47527E+00
rms(prec ) = 0.57973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.1222 1.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -2976.14900201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63997456
PAW double counting = 4698.07653988 -4636.51748034
entropy T*S EENTRO = 0.01628792
eigenvalues EBANDS = -608.84563948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36045103 eV
energy without entropy = -91.37673895 energy(sigma->0) = -91.36588033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3644007E+00 (-0.5656245E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0549095 magnetization
Broyden mixing:
rms(total) = 0.16546E+00 rms(broyden)= 0.16544E+00
rms(prec ) = 0.22499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
2.1685 1.1055 1.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -2991.14692433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88938015
PAW double counting = 5405.64725570 -5344.08377736
entropy T*S EENTRO = 0.01478721
eigenvalues EBANDS = -594.73564012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99605029 eV
energy without entropy = -91.01083750 energy(sigma->0) = -91.00097936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8337772E-01 (-0.1276838E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0552117 magnetization
Broyden mixing:
rms(total) = 0.43209E-01 rms(broyden)= 0.43187E-01
rms(prec ) = 0.86054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
2.4028 1.0840 1.0840 1.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3006.93328283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88635126
PAW double counting = 5683.46479286 -5621.95696412
entropy T*S EENTRO = 0.01479112
eigenvalues EBANDS = -579.80722930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91267256 eV
energy without entropy = -90.92746369 energy(sigma->0) = -90.91760294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9357210E-02 (-0.3419862E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0471916 magnetization
Broyden mixing:
rms(total) = 0.27873E-01 rms(broyden)= 0.27864E-01
rms(prec ) = 0.53492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
2.5098 2.5098 0.9669 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3015.48784175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23279739
PAW double counting = 5704.26060809 -5642.76524809
entropy T*S EENTRO = 0.01518455
eigenvalues EBANDS = -571.57768399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90331535 eV
energy without entropy = -90.91849990 energy(sigma->0) = -90.90837687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4692359E-02 (-0.1187395E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0542311 magnetization
Broyden mixing:
rms(total) = 0.17530E-01 rms(broyden)= 0.17522E-01
rms(prec ) = 0.31957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
2.4545 2.4545 1.1427 1.1427 1.0798 0.9769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3018.08212723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18696664
PAW double counting = 5619.55366158 -5558.01502649
entropy T*S EENTRO = 0.01529368
eigenvalues EBANDS = -568.98564435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90800771 eV
energy without entropy = -90.92330139 energy(sigma->0) = -90.91310561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1386046E-02 (-0.2033038E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0517658 magnetization
Broyden mixing:
rms(total) = 0.10397E-01 rms(broyden)= 0.10396E-01
rms(prec ) = 0.22029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6811
3.1158 2.3756 1.9437 1.1422 1.1422 0.9103 1.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3020.03245008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26880508
PAW double counting = 5640.88195652 -5579.34817794
entropy T*S EENTRO = 0.01529363
eigenvalues EBANDS = -567.11368941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90939376 eV
energy without entropy = -90.92468739 energy(sigma->0) = -90.91449164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4962138E-02 (-0.4270763E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0496201 magnetization
Broyden mixing:
rms(total) = 0.90495E-02 rms(broyden)= 0.90416E-02
rms(prec ) = 0.13970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
3.4529 2.2837 2.2837 1.1292 1.1292 0.9485 0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3022.51682817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31443058
PAW double counting = 5646.64508055 -5585.10331548
entropy T*S EENTRO = 0.01526805
eigenvalues EBANDS = -564.68785988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91435590 eV
energy without entropy = -90.92962394 energy(sigma->0) = -90.91944525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.8352888E-03 (-0.5657189E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0504886 magnetization
Broyden mixing:
rms(total) = 0.53159E-02 rms(broyden)= 0.53152E-02
rms(prec ) = 0.92483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6769
4.0557 2.5528 2.1887 1.1112 1.1112 0.9476 0.9476 1.0885 1.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3022.70017661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31007278
PAW double counting = 5642.80836109 -5581.26529150
entropy T*S EENTRO = 0.01531322
eigenvalues EBANDS = -564.50233862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91519119 eV
energy without entropy = -90.93050441 energy(sigma->0) = -90.92029559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2762144E-02 (-0.1285127E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0510109 magnetization
Broyden mixing:
rms(total) = 0.46175E-02 rms(broyden)= 0.46113E-02
rms(prec ) = 0.69543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7935
5.3957 2.6967 2.2417 1.4418 1.0949 1.0949 0.9490 0.9490 1.0355 1.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3023.03463393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30511504
PAW double counting = 5642.48077855 -5580.93879999
entropy T*S EENTRO = 0.01536341
eigenvalues EBANDS = -564.16464486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91795333 eV
energy without entropy = -90.93331674 energy(sigma->0) = -90.92307447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1359827E-02 (-0.2937781E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0501348 magnetization
Broyden mixing:
rms(total) = 0.26726E-02 rms(broyden)= 0.26716E-02
rms(prec ) = 0.39558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8531
6.1291 2.7189 2.4019 1.8973 1.1249 1.1249 0.9296 1.0093 1.0093 1.0194
1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3023.29403018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31012999
PAW double counting = 5643.94737167 -5582.40749803
entropy T*S EENTRO = 0.01536288
eigenvalues EBANDS = -563.90951794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91931316 eV
energy without entropy = -90.93467604 energy(sigma->0) = -90.92443412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1122589E-02 (-0.1857967E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0506446 magnetization
Broyden mixing:
rms(total) = 0.82651E-03 rms(broyden)= 0.82445E-03
rms(prec ) = 0.15801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
7.0347 3.2293 2.5425 2.0417 1.0368 1.0368 1.3960 1.1203 1.1203 0.9239
0.9876 0.9876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3023.25213304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30308167
PAW double counting = 5641.97722566 -5580.43655987
entropy T*S EENTRO = 0.01534997
eigenvalues EBANDS = -563.94626858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92043575 eV
energy without entropy = -90.93578572 energy(sigma->0) = -90.92555240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4776265E-03 (-0.5504332E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0506603 magnetization
Broyden mixing:
rms(total) = 0.11023E-02 rms(broyden)= 0.11018E-02
rms(prec ) = 0.14454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9857
7.2339 3.7286 2.6803 2.2633 1.6176 1.0360 1.0360 1.1224 1.1224 1.0552
1.0552 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3023.22329175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30162422
PAW double counting = 5642.37123066 -5580.83042152
entropy T*S EENTRO = 0.01534483
eigenvalues EBANDS = -563.97426827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92091337 eV
energy without entropy = -90.93625820 energy(sigma->0) = -90.92602832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1749943E-03 (-0.1519075E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0505872 magnetization
Broyden mixing:
rms(total) = 0.71104E-03 rms(broyden)= 0.71098E-03
rms(prec ) = 0.89395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9883
7.5642 4.1366 2.6344 2.3581 1.7911 1.0599 1.0599 1.1531 1.1531 1.0815
1.0815 0.9379 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3023.21509067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30131017
PAW double counting = 5642.83433727 -5581.29370007
entropy T*S EENTRO = 0.01535421
eigenvalues EBANDS = -563.98216772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92108837 eV
energy without entropy = -90.93644258 energy(sigma->0) = -90.92620644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3811146E-04 (-0.1137525E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0504457 magnetization
Broyden mixing:
rms(total) = 0.35239E-03 rms(broyden)= 0.35198E-03
rms(prec ) = 0.46725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9328
7.5644 4.1989 2.6272 2.3496 1.7718 1.1547 1.1547 1.0137 1.0137 1.1222
1.1222 1.0175 1.0175 0.9677 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3023.21715575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30169295
PAW double counting = 5643.24868535 -5581.70816483
entropy T*S EENTRO = 0.01535650
eigenvalues EBANDS = -563.98040916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92112648 eV
energy without entropy = -90.93648298 energy(sigma->0) = -90.92624531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1564632E-04 (-0.2878905E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0505106 magnetization
Broyden mixing:
rms(total) = 0.19797E-03 rms(broyden)= 0.19791E-03
rms(prec ) = 0.27574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0005
7.8039 4.6492 2.6630 2.6630 1.9880 1.6421 1.0571 1.0571 1.2539 1.2539
1.1091 1.1091 0.9749 0.9749 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3023.20301232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30092393
PAW double counting = 5642.83638437 -5581.29554785
entropy T*S EENTRO = 0.01535064
eigenvalues EBANDS = -563.99410935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92114212 eV
energy without entropy = -90.93649277 energy(sigma->0) = -90.92625901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2421974E-04 (-0.4618330E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0505508 magnetization
Broyden mixing:
rms(total) = 0.22994E-03 rms(broyden)= 0.22984E-03
rms(prec ) = 0.29109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9467
7.8680 4.7562 2.8352 2.8352 2.0214 1.8091 1.0685 1.0685 0.9896 0.9896
1.0796 1.0796 0.9233 0.8842 0.8842 1.0006 1.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3023.20344952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30097756
PAW double counting = 5642.80150416 -5581.26063804
entropy T*S EENTRO = 0.01535067
eigenvalues EBANDS = -563.99377961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92116634 eV
energy without entropy = -90.93651701 energy(sigma->0) = -90.92628323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1720362E-05 (-0.1514765E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0505508 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.78371725
-Hartree energ DENC = -3023.20649468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30116274
PAW double counting = 5642.90854994 -5581.36776351
entropy T*S EENTRO = 0.01535312
eigenvalues EBANDS = -563.99084412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92116806 eV
energy without entropy = -90.93652118 energy(sigma->0) = -90.92628577
--------------------------------------------------------------------------------------------------------
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 -79.5656 2 -79.6878 3 -79.6530 4 -79.9157 5 -93.0536
6 -93.1471 7 -93.4164 8 -93.3377 9 -39.5813 10 -39.5659
11 -39.6971 12 -39.6139 13 -39.6720 14 -39.6314 15 -40.2705
16 -39.7970 17 -39.4857 18 -40.3013
E-fermi : -5.6718 XC(G=0): -2.6113 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2472 2.00000
2 -23.7412 2.00000
3 -23.7212 2.00000
4 -23.1795 2.00000
5 -14.2271 2.00000
6 -13.0152 2.00000
7 -12.9933 2.00000
8 -11.0247 2.00000
9 -10.2891 2.00000
10 -9.6461 2.00000
11 -9.4698 2.00000
12 -9.1459 2.00000
13 -9.1376 2.00000
14 -8.8914 2.00000
15 -8.6574 2.00000
16 -8.4141 2.00000
17 -8.0661 2.00000
18 -7.6718 2.00000
19 -7.5427 2.00000
20 -7.1510 2.00000
21 -6.8898 2.00000
22 -6.7543 2.00000
23 -6.1663 2.00262
24 -6.1045 2.00910
25 -5.8328 1.98274
26 0.0419 0.00000
27 0.1865 0.00000
28 0.4135 0.00000
29 0.6072 0.00000
30 0.6568 0.00000
31 1.2427 0.00000
32 1.3697 0.00000
33 1.4347 0.00000
34 1.4953 0.00000
35 1.7582 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2476 2.00000
2 -23.7415 2.00000
3 -23.7218 2.00000
4 -23.1801 2.00000
5 -14.2273 2.00000
6 -13.0156 2.00000
7 -12.9937 2.00000
8 -11.0253 2.00000
9 -10.2874 2.00000
10 -9.6480 2.00000
11 -9.4701 2.00000
12 -9.1470 2.00000
13 -9.1383 2.00000
14 -8.8916 2.00000
15 -8.6575 2.00000
16 -8.4147 2.00000
17 -8.0666 2.00000
18 -7.6727 2.00000
19 -7.5437 2.00000
20 -7.1524 2.00000
21 -6.8911 2.00000
22 -6.7555 2.00000
23 -6.1608 2.00295
24 -6.1055 2.00893
25 -5.8407 2.00129
26 0.0482 0.00000
27 0.3309 0.00000
28 0.4555 0.00000
29 0.5994 0.00000
30 0.6706 0.00000
31 0.9297 0.00000
32 1.3268 0.00000
33 1.4220 0.00000
34 1.6098 0.00000
35 1.7288 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2476 2.00000
2 -23.7417 2.00000
3 -23.7216 2.00000
4 -23.1801 2.00000
5 -14.2266 2.00000
6 -13.0157 2.00000
7 -12.9956 2.00000
8 -11.0235 2.00000
9 -10.2677 2.00000
10 -9.6361 2.00000
11 -9.5210 2.00000
12 -9.1968 2.00000
13 -9.1347 2.00000
14 -8.8803 2.00000
15 -8.5717 2.00000
16 -8.4147 2.00000
17 -8.0933 2.00000
18 -7.6660 2.00000
19 -7.5428 2.00000
20 -7.1513 2.00000
21 -6.8972 2.00000
22 -6.7658 2.00000
23 -6.1650 2.00269
24 -6.1110 2.00807
25 -5.8289 1.97257
26 0.1218 0.00000
27 0.2540 0.00000
28 0.4366 0.00000
29 0.5503 0.00000
30 0.9245 0.00000
31 1.1183 0.00000
32 1.2339 0.00000
33 1.2858 0.00000
34 1.4982 0.00000
35 1.6360 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2476 2.00000
2 -23.7417 2.00000
3 -23.7217 2.00000
4 -23.1800 2.00000
5 -14.2273 2.00000
6 -13.0155 2.00000
7 -12.9936 2.00000
8 -11.0253 2.00000
9 -10.2891 2.00000
10 -9.6465 2.00000
11 -9.4702 2.00000
12 -9.1464 2.00000
13 -9.1389 2.00000
14 -8.8920 2.00000
15 -8.6578 2.00000
16 -8.4134 2.00000
17 -8.0673 2.00000
18 -7.6724 2.00000
19 -7.5436 2.00000
20 -7.1524 2.00000
21 -6.8893 2.00000
22 -6.7549 2.00000
23 -6.1671 2.00257
24 -6.1058 2.00888
25 -5.8350 1.98812
26 0.0361 0.00000
27 0.3800 0.00000
28 0.4418 0.00000
29 0.5068 0.00000
30 0.7271 0.00000
31 0.8036 0.00000
32 1.3041 0.00000
33 1.5319 0.00000
34 1.6662 0.00000
35 1.7158 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2475 2.00000
2 -23.7416 2.00000
3 -23.7217 2.00000
4 -23.1800 2.00000
5 -14.2265 2.00000
6 -13.0157 2.00000
7 -12.9958 2.00000
8 -11.0235 2.00000
9 -10.2658 2.00000
10 -9.6371 2.00000
11 -9.5214 2.00000
12 -9.1970 2.00000
13 -9.1352 2.00000
14 -8.8800 2.00000
15 -8.5714 2.00000
16 -8.4146 2.00000
17 -8.0934 2.00000
18 -7.6662 2.00000
19 -7.5428 2.00000
20 -7.1513 2.00000
21 -6.8976 2.00000
22 -6.7661 2.00000
23 -6.1588 2.00308
24 -6.1114 2.00801
25 -5.8363 1.99129
26 0.1275 0.00000
27 0.3635 0.00000
28 0.5381 0.00000
29 0.5923 0.00000
30 0.8832 0.00000
31 0.9811 0.00000
32 1.1928 0.00000
33 1.3025 0.00000
34 1.4020 0.00000
35 1.5023 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2475 2.00000
2 -23.7416 2.00000
3 -23.7217 2.00000
4 -23.1800 2.00000
5 -14.2266 2.00000
6 -13.0155 2.00000
7 -12.9957 2.00000
8 -11.0236 2.00000
9 -10.2675 2.00000
10 -9.6360 2.00000
11 -9.5211 2.00000
12 -9.1968 2.00000
13 -9.1357 2.00000
14 -8.8802 2.00000
15 -8.5718 2.00000
16 -8.4135 2.00000
17 -8.0940 2.00000
18 -7.6660 2.00000
19 -7.5428 2.00000
20 -7.1514 2.00000
21 -6.8959 2.00000
22 -6.7653 2.00000
23 -6.1649 2.00269
24 -6.1117 2.00797
25 -5.8303 1.97619
26 0.0745 0.00000
27 0.3876 0.00000
28 0.5140 0.00000
29 0.6028 0.00000
30 0.8359 0.00000
31 0.9990 0.00000
32 1.1890 0.00000
33 1.3470 0.00000
34 1.4395 0.00000
35 1.4938 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2475 2.00000
2 -23.7416 2.00000
3 -23.7216 2.00000
4 -23.1801 2.00000
5 -14.2273 2.00000
6 -13.0155 2.00000
7 -12.9937 2.00000
8 -11.0253 2.00000
9 -10.2871 2.00000
10 -9.6478 2.00000
11 -9.4701 2.00000
12 -9.1469 2.00000
13 -9.1392 2.00000
14 -8.8917 2.00000
15 -8.6575 2.00000
16 -8.4133 2.00000
17 -8.0673 2.00000
18 -7.6726 2.00000
19 -7.5439 2.00000
20 -7.1527 2.00000
21 -6.8898 2.00000
22 -6.7550 2.00000
23 -6.1612 2.00292
24 -6.1057 2.00889
25 -5.8422 2.00449
26 0.0161 0.00000
27 0.3616 0.00000
28 0.5428 0.00000
29 0.6100 0.00000
30 0.7722 0.00000
31 0.9505 0.00000
32 1.1838 0.00000
33 1.4090 0.00000
34 1.5272 0.00000
35 1.6737 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2470 2.00000
2 -23.7413 2.00000
3 -23.7213 2.00000
4 -23.1797 2.00000
5 -14.2264 2.00000
6 -13.0154 2.00000
7 -12.9956 2.00000
8 -11.0231 2.00000
9 -10.2653 2.00000
10 -9.6367 2.00000
11 -9.5210 2.00000
12 -9.1966 2.00000
13 -9.1359 2.00000
14 -8.8795 2.00000
15 -8.5711 2.00000
16 -8.4131 2.00000
17 -8.0938 2.00000
18 -7.6655 2.00000
19 -7.5424 2.00000
20 -7.1511 2.00000
21 -6.8960 2.00000
22 -6.7650 2.00000
23 -6.1586 2.00309
24 -6.1112 2.00804
25 -5.8370 1.99282
26 0.0703 0.00000
27 0.4524 0.00000
28 0.5674 0.00000
29 0.6015 0.00000
30 0.9419 0.00000
31 1.0952 0.00000
32 1.1770 0.00000
33 1.2880 0.00000
34 1.4210 0.00000
35 1.5712 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
13.661 -16.737 -0.041 -0.021 0.001 0.052 0.026 -0.001
-16.737 20.535 0.053 0.026 -0.001 -0.067 -0.033 0.002
-0.041 0.053 -10.223 0.013 -0.037 12.624 -0.017 0.049
-0.021 0.026 0.013 -10.230 0.064 -0.017 12.633 -0.086
0.001 -0.001 -0.037 0.064 -10.318 0.049 -0.086 12.751
0.052 -0.067 12.624 -0.017 0.049 -15.507 0.023 -0.066
0.026 -0.033 -0.017 12.633 -0.086 0.023 -15.520 0.115
-0.001 0.002 0.049 -0.086 12.751 -0.066 0.115 -15.679
total augmentation occupancy for first ion, spin component: 1
3.006 0.571 0.145 0.069 -0.004 0.059 0.028 -0.002
0.571 0.139 0.135 0.067 -0.004 0.027 0.013 -0.001
0.145 0.135 2.262 -0.027 0.072 0.277 -0.018 0.050
0.069 0.067 -0.027 2.296 -0.124 -0.018 0.291 -0.088
-0.004 -0.004 0.072 -0.124 2.451 0.050 -0.088 0.408
0.059 0.027 0.277 -0.018 0.050 0.038 -0.005 0.014
0.028 0.013 -0.018 0.291 -0.088 -0.005 0.043 -0.025
-0.002 -0.001 0.050 -0.088 0.408 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 44.59467 1223.74585 -214.55893 -86.51492 -53.88129 -735.59099
Hartree 763.81270 1680.01916 579.38569 -59.98548 -41.04647 -475.25234
E(xc) -203.93511 -203.37343 -204.01095 -0.11066 -0.09644 -0.62655
Local -1388.75515 -3464.68738 -948.59337 143.96379 93.05302 1187.53385
n-local 13.66479 13.50256 15.50326 0.63650 0.69607 -0.79603
augment 7.72940 7.11140 7.72587 0.06711 -0.03251 0.89014
Kinetic 749.44844 733.33470 749.51252 1.36595 2.19349 26.46070
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9072037 -2.8140884 -7.5028429 -0.5777105 0.8858729 2.6187856
in kB -9.4643878 -4.5086686 -12.0208848 -0.9255946 1.4193255 4.1957588
external PRESSURE = -8.6646471 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.189E+03 0.608E+02 0.336E+02 -.206E+03 -.693E+02 -.521E+00 0.169E+02 0.855E+01 0.793E-04 -.480E-03 -.190E-03
-.112E+03 -.390E+02 0.167E+03 0.114E+03 0.399E+02 -.186E+03 -.225E+01 -.130E+01 0.194E+02 0.213E-03 0.277E-04 -.632E-04
0.655E+02 0.527E+02 -.186E+03 -.600E+02 -.561E+02 0.205E+03 -.551E+01 0.405E+01 -.189E+02 -.311E-03 0.226E-03 -.629E-04
0.921E+02 -.155E+03 0.118E+02 -.103E+03 0.167E+03 -.180E+02 0.107E+02 -.121E+02 0.606E+01 0.429E-03 -.167E-03 0.448E-03
0.114E+03 0.143E+03 -.188E+02 -.117E+03 -.145E+03 0.194E+02 0.247E+01 0.125E+01 -.835E+00 0.505E-03 -.535E-03 -.605E-03
-.171E+03 0.733E+02 0.402E+02 0.174E+03 -.748E+02 -.394E+02 -.302E+01 0.158E+01 -.735E+00 -.522E-03 -.226E-03 0.753E-04
0.108E+03 -.913E+02 -.125E+03 -.110E+03 0.902E+02 0.130E+03 0.206E+01 0.569E+00 -.398E+01 -.590E-03 -.697E-04 0.107E-02
-.603E+02 -.146E+03 0.612E+02 0.670E+02 0.149E+03 -.617E+02 -.623E+01 -.294E+01 0.907E+00 0.112E-02 -.655E-04 -.699E-03
0.843E+01 0.407E+02 -.317E+02 -.836E+01 -.431E+02 0.336E+02 -.898E-01 0.245E+01 -.202E+01 -.483E-06 -.478E-04 -.272E-04
0.455E+02 0.164E+02 0.255E+02 -.478E+02 -.166E+02 -.273E+02 0.242E+01 0.120E+00 0.192E+01 0.149E-04 -.324E-04 0.404E-05
-.305E+02 0.261E+02 0.375E+02 0.316E+02 -.275E+02 -.399E+02 -.124E+01 0.161E+01 0.244E+01 -.152E-04 -.340E-04 0.189E-05
-.453E+02 0.636E+01 -.285E+02 0.472E+02 -.614E+01 0.308E+02 -.201E+01 -.187E+00 -.236E+01 -.109E-04 -.117E-04 0.185E-05
0.496E+02 -.108E+02 -.128E+02 -.520E+02 0.111E+02 0.126E+02 0.296E+01 -.238E-01 -.190E+00 -.278E-04 -.104E-04 0.937E-04
-.401E+01 -.209E+02 -.484E+02 0.501E+01 0.219E+02 0.504E+02 -.959E+00 -.806E+00 -.274E+01 -.329E-04 0.178E-04 0.419E-04
0.700E+01 -.157E+02 0.302E+02 -.639E+01 0.165E+02 -.338E+02 -.811E+00 -.822E+00 0.451E+01 0.414E-04 0.699E-04 0.189E-04
-.684E+01 -.310E+02 0.425E+02 0.631E+01 0.325E+02 -.449E+02 -.287E+00 -.148E+01 0.272E+01 0.692E-04 0.287E-04 -.247E-04
-.397E+02 -.323E+02 -.195E+02 0.419E+02 0.337E+02 0.215E+02 -.215E+01 -.143E+01 -.182E+01 0.357E-04 0.157E-04 -.340E-04
0.158E+02 -.139E+02 -.135E+02 -.165E+02 0.133E+02 0.171E+02 0.872E+00 0.833E+00 -.452E+01 0.349E-04 0.116E-03 -.157E-04
-----------------------------------------------------------------------------------------------
0.360E+01 -.827E+01 -.837E+01 -.355E-14 -.112E-12 -.124E-12 -.361E+01 0.825E+01 0.836E+01 0.103E-02 -.118E-02 0.381E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71017 2.19852 4.90127 -0.062777 -0.043049 0.073088
5.56899 4.57212 3.95986 -0.047284 -0.342131 0.217894
3.29186 3.57725 6.73610 -0.022033 0.665774 0.064128
3.64702 5.94118 5.42615 -0.015722 -0.293342 -0.170565
3.34249 2.22805 5.82384 0.124705 -0.410102 -0.312710
6.03214 3.04972 4.41858 -0.218144 0.032787 0.094011
2.93653 5.20058 6.73919 -0.103392 -0.572509 0.380652
5.01435 6.04375 4.45438 0.493083 -0.048455 0.400151
3.37973 1.07310 6.76448 -0.019429 0.017232 -0.097894
2.16412 2.17554 4.89644 0.118496 -0.005573 0.120331
6.62034 2.31020 3.26278 -0.062115 0.214883 0.047032
7.00331 3.14758 5.55423 -0.053549 0.035461 -0.094729
1.41071 5.25858 6.78636 0.628408 0.336613 -0.432853
3.44456 5.65501 8.09809 0.034336 0.185733 -0.674159
3.29908 8.46983 4.13187 -0.199327 -0.021829 0.884305
5.05410 6.78453 3.14872 -0.815369 0.016273 0.307435
6.02349 6.70655 5.32026 0.076831 -0.023213 0.138997
3.15787 8.33308 4.88797 0.143281 0.255445 -0.945113
-----------------------------------------------------------------------------------
total drift: -0.006382 -0.018749 -0.007478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9211680641 eV
energy without entropy= -90.9365211800 energy(sigma->0) = -90.92628577
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.212
2 1.237 2.964 0.005 4.206
3 1.238 2.971 0.005 4.214
4 1.234 2.951 0.004 4.189
5 0.672 0.957 0.309 1.938
6 0.671 0.947 0.298 1.915
7 0.665 0.918 0.281 1.864
8 0.667 0.931 0.288 1.886
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.147 0.001 0.000 0.147
14 0.148 0.001 0.000 0.148
15 0.152 0.001 0.000 0.153
16 0.149 0.001 0.000 0.150
17 0.153 0.001 0.000 0.154
18 0.151 0.001 0.000 0.152
--------------------------------------------------
tot 9.12 15.62 1.19 25.94
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): 162.724
User time (sec): 161.728
System time (sec): 0.996
Elapsed time (sec): 162.928
Maximum memory used (kb): 887060.
Average memory used (kb): N/A
Minor page faults: 182319
Major page faults: 0
Voluntary context switches: 4646