./iterations/neb0_image06_iter66_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 23:33:27
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 0.220 0.484- 6 1.65 5 1.65
2 0.540 0.468 0.407- 6 1.62 8 1.64
3 0.329 0.358 0.675- 7 1.64 5 1.65
4 0.365 0.591 0.553- 7 1.64 8 1.70
5 0.331 0.227 0.575- 9 1.48 10 1.50 3 1.65 1 1.65
6 0.594 0.319 0.443- 11 1.49 12 1.50 2 1.62 1 1.65
7 0.295 0.518 0.682- 14 1.48 13 1.49 4 1.64 3 1.64
8 0.498 0.620 0.451- 17 1.49 16 1.50 2 1.64 4 1.70
9 0.329 0.108 0.663- 5 1.48
10 0.215 0.232 0.481- 5 1.50
11 0.657 0.266 0.320- 6 1.49
12 0.690 0.335 0.557- 6 1.50
13 0.148 0.539 0.677- 7 1.49
14 0.349 0.571 0.810- 7 1.48
15 0.369 0.784 0.425-
16 0.504 0.682 0.315- 8 1.50
17 0.599 0.691 0.535- 8 1.49
18 0.328 0.744 0.477-
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)
0.468893610 0.220000800 0.484333580
0.539785160 0.468056210 0.406827020
0.329451500 0.357525490 0.675404370
0.365372200 0.590638660 0.553221750
0.330786110 0.226951080 0.575177410
0.593872980 0.319281290 0.443344230
0.295244920 0.517850600 0.682141090
0.498266120 0.619840420 0.451463510
0.328797080 0.107794760 0.663468200
0.214559560 0.232050540 0.481085860
0.657075070 0.265779220 0.319671330
0.690398700 0.335226930 0.556767240
0.148000350 0.539179270 0.676571790
0.349140080 0.570841380 0.809950200
0.369339180 0.783843240 0.425474080
0.503596640 0.682327510 0.314667270
0.599371810 0.691364700 0.534727590
0.328135030 0.743965870 0.476761460
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)
0.46889361 0.22000080 0.48433358
0.53978516 0.46805621 0.40682702
0.32945150 0.35752549 0.67540437
0.36537220 0.59063866 0.55322175
0.33078611 0.22695108 0.57517741
0.59387298 0.31928129 0.44334423
0.29524492 0.51785060 0.68214109
0.49826612 0.61984042 0.45146351
0.32879708 0.10779476 0.66346820
0.21455956 0.23205054 0.48108586
0.65707507 0.26577922 0.31967133
0.69039870 0.33522693 0.55676724
0.14800035 0.53917927 0.67657179
0.34914008 0.57084138 0.80995020
0.36933918 0.78384324 0.42547408
0.50359664 0.68232751 0.31466727
0.59937181 0.69136470 0.53472759
0.32813503 0.74396587 0.47676146
position of ions in cartesian coordinates (Angst):
4.68893610 2.20000800 4.84333580
5.39785160 4.68056210 4.06827020
3.29451500 3.57525490 6.75404370
3.65372200 5.90638660 5.53221750
3.30786110 2.26951080 5.75177410
5.93872980 3.19281290 4.43344230
2.95244920 5.17850600 6.82141090
4.98266120 6.19840420 4.51463510
3.28797080 1.07794760 6.63468200
2.14559560 2.32050540 4.81085860
6.57075070 2.65779220 3.19671330
6.90398700 3.35226930 5.56767240
1.48000350 5.39179270 6.76571790
3.49140080 5.70841380 8.09950200
3.69339180 7.83843240 4.25474080
5.03596640 6.82327510 3.14667270
5.99371810 6.91364700 5.34727590
3.28135030 7.43965870 4.76761460
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3758372E+03 (-0.1431206E+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 = 1149.85809859
-Hartree energ DENC = -2939.55254587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64086226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00072608
eigenvalues EBANDS = -267.83328039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.83722651 eV
energy without entropy = 375.83795258 energy(sigma->0) = 375.83746853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3716172E+03 (-0.3592885E+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 = 1149.85809859
-Hartree energ DENC = -2939.55254587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64086226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00301686
eigenvalues EBANDS = -639.45423850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.22001133 eV
energy without entropy = 4.21699447 energy(sigma->0) = 4.21900571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9969179E+02 (-0.9936799E+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 = 1149.85809859
-Hartree energ DENC = -2939.55254587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64086226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01717489
eigenvalues EBANDS = -739.16018902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47178116 eV
energy without entropy = -95.48895605 energy(sigma->0) = -95.47750612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4620058E+01 (-0.4608794E+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 = 1149.85809859
-Hartree energ DENC = -2939.55254587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64086226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02007916
eigenvalues EBANDS = -743.78315108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09183895 eV
energy without entropy = -100.11191811 energy(sigma->0) = -100.09853200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9481557E-01 (-0.9477877E-01)
number of electron 50.0000008 magnetization
augmentation part 2.7009151 magnetization
Broyden mixing:
rms(total) = 0.22612E+01 rms(broyden)= 0.22603E+01
rms(prec ) = 0.27641E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -2939.55254587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64086226
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01966631
eigenvalues EBANDS = -743.87755379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18665451 eV
energy without entropy = -100.20632082 energy(sigma->0) = -100.19320995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8615083E+01 (-0.3074197E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1341083 magnetization
Broyden mixing:
rms(total) = 0.11775E+01 rms(broyden)= 0.11771E+01
rms(prec ) = 0.13096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
1.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3042.07833320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.35389479
PAW double counting = 3143.56728892 -3081.94629126
entropy T*S EENTRO = 0.02262190
eigenvalues EBANDS = -637.98400250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57157157 eV
energy without entropy = -91.59419347 energy(sigma->0) = -91.57911220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8446104E+00 (-0.1692233E+00)
number of electron 50.0000006 magnetization
augmentation part 2.0447505 magnetization
Broyden mixing:
rms(total) = 0.48146E+00 rms(broyden)= 0.48139E+00
rms(prec ) = 0.58681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1172 1.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3069.16643224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.48000767
PAW double counting = 4831.99988474 -4770.49924238
entropy T*S EENTRO = 0.02373994
eigenvalues EBANDS = -612.05816868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72696118 eV
energy without entropy = -90.75070112 energy(sigma->0) = -90.73487449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3850603E+00 (-0.5360283E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0643071 magnetization
Broyden mixing:
rms(total) = 0.16484E+00 rms(broyden)= 0.16482E+00
rms(prec ) = 0.22655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.1853 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3085.25740058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.74417984
PAW double counting = 5584.13145268 -5522.63313425
entropy T*S EENTRO = 0.02204367
eigenvalues EBANDS = -596.84229204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34190090 eV
energy without entropy = -90.36394457 energy(sigma->0) = -90.34924879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9011691E-01 (-0.1313437E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0665506 magnetization
Broyden mixing:
rms(total) = 0.42707E-01 rms(broyden)= 0.42686E-01
rms(prec ) = 0.87683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5543
2.4040 1.0946 1.0946 1.6239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3101.68289631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74297747
PAW double counting = 5880.27583493 -5818.82886296
entropy T*S EENTRO = 0.02025787
eigenvalues EBANDS = -581.27234478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25178399 eV
energy without entropy = -90.27204186 energy(sigma->0) = -90.25853661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9784550E-02 (-0.4526021E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0566775 magnetization
Broyden mixing:
rms(total) = 0.30985E-01 rms(broyden)= 0.30973E-01
rms(prec ) = 0.55302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
2.4417 2.4417 0.9506 1.1541 1.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3111.40554406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12294513
PAW double counting = 5894.21230397 -5832.77784734
entropy T*S EENTRO = 0.01935258
eigenvalues EBANDS = -571.90645950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24199944 eV
energy without entropy = -90.26135201 energy(sigma->0) = -90.24845030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4566783E-02 (-0.1259874E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0637742 magnetization
Broyden mixing:
rms(total) = 0.16010E-01 rms(broyden)= 0.16002E-01
rms(prec ) = 0.31955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
2.6313 2.2555 0.9580 1.2568 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3113.05245791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04575463
PAW double counting = 5807.13815531 -5745.65802582
entropy T*S EENTRO = 0.01949679
eigenvalues EBANDS = -570.23273900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24656622 eV
energy without entropy = -90.26606301 energy(sigma->0) = -90.25306515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1806573E-02 (-0.2668417E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0632589 magnetization
Broyden mixing:
rms(total) = 0.12153E-01 rms(broyden)= 0.12152E-01
rms(prec ) = 0.22997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
3.0878 2.6905 0.9625 1.3296 1.3296 1.1596 1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3115.50059102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13422173
PAW double counting = 5826.49824221 -5765.01897280
entropy T*S EENTRO = 0.01904048
eigenvalues EBANDS = -567.87356317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24837279 eV
energy without entropy = -90.26741327 energy(sigma->0) = -90.25471962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.4628677E-02 (-0.3059250E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0603893 magnetization
Broyden mixing:
rms(total) = 0.70139E-02 rms(broyden)= 0.70069E-02
rms(prec ) = 0.12282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6867
3.6018 2.5305 2.0815 0.9265 1.1112 1.1112 1.0657 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3117.55276518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15717582
PAW double counting = 5824.37349485 -5762.88963005
entropy T*S EENTRO = 0.01811985
eigenvalues EBANDS = -565.85264654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25300147 eV
energy without entropy = -90.27112132 energy(sigma->0) = -90.25904142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1774491E-02 (-0.5331955E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0607963 magnetization
Broyden mixing:
rms(total) = 0.54161E-02 rms(broyden)= 0.54156E-02
rms(prec ) = 0.89507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7373
4.2240 2.4703 2.4703 1.1806 1.1806 0.9185 0.9924 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3118.19979479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17298291
PAW double counting = 5829.95371375 -5768.46808403
entropy T*S EENTRO = 0.01809588
eigenvalues EBANDS = -565.22493947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25477596 eV
energy without entropy = -90.27287184 energy(sigma->0) = -90.26080792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2960050E-02 (-0.8420746E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0602268 magnetization
Broyden mixing:
rms(total) = 0.38387E-02 rms(broyden)= 0.38355E-02
rms(prec ) = 0.58529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8461
5.6123 2.6938 2.1853 1.7286 1.0811 1.0811 1.1133 1.1133 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3118.76159755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18535963
PAW double counting = 5834.29807852 -5772.81632696
entropy T*S EENTRO = 0.01828987
eigenvalues EBANDS = -564.67478930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25773601 eV
energy without entropy = -90.27602588 energy(sigma->0) = -90.26383263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1355324E-02 (-0.2229267E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0610835 magnetization
Broyden mixing:
rms(total) = 0.28556E-02 rms(broyden)= 0.28549E-02
rms(prec ) = 0.41081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8251
5.9329 2.7075 2.5689 1.6824 1.0347 1.0347 1.0991 1.0991 1.0300 1.0300
0.8572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3118.66310090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16953167
PAW double counting = 5828.36260745 -5766.87898408
entropy T*S EENTRO = 0.01820185
eigenvalues EBANDS = -564.76059711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25909133 eV
energy without entropy = -90.27729319 energy(sigma->0) = -90.26515862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.6873400E-03 (-0.1208311E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0610627 magnetization
Broyden mixing:
rms(total) = 0.13719E-02 rms(broyden)= 0.13704E-02
rms(prec ) = 0.22051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8521
6.3210 2.7377 2.4098 1.7710 1.0965 1.0965 1.3872 1.1530 1.1530 1.1979
0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3118.74077012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17188781
PAW double counting = 5830.67521753 -5769.19215248
entropy T*S EENTRO = 0.01800039
eigenvalues EBANDS = -564.68521159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25977867 eV
energy without entropy = -90.27777906 energy(sigma->0) = -90.26577880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.6697635E-03 (-0.1381484E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0610073 magnetization
Broyden mixing:
rms(total) = 0.14950E-02 rms(broyden)= 0.14940E-02
rms(prec ) = 0.19739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9353
7.3518 3.6287 2.6107 2.1408 1.0693 1.0693 1.4194 1.0856 1.0856 0.9606
0.9606 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3118.64121467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16601657
PAW double counting = 5830.32529441 -5768.84200080
entropy T*S EENTRO = 0.01790033
eigenvalues EBANDS = -564.77969406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26044844 eV
energy without entropy = -90.27834877 energy(sigma->0) = -90.26641521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1050658E-03 (-0.1177599E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0610708 magnetization
Broyden mixing:
rms(total) = 0.11627E-02 rms(broyden)= 0.11627E-02
rms(prec ) = 0.14855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9013
7.4163 3.6812 2.5922 2.2205 1.5503 1.1051 1.1051 0.9252 0.9454 0.9454
1.0211 1.0211 1.0447 1.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3118.63342054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16486447
PAW double counting = 5830.14043063 -5768.65711677
entropy T*S EENTRO = 0.01790895
eigenvalues EBANDS = -564.78647003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26055350 eV
energy without entropy = -90.27846246 energy(sigma->0) = -90.26652316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.8726092E-04 (-0.3830050E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0611501 magnetization
Broyden mixing:
rms(total) = 0.64596E-03 rms(broyden)= 0.64489E-03
rms(prec ) = 0.84825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9144
7.5507 4.0495 2.5508 2.5508 1.8040 1.1072 1.1072 0.9835 0.9835 1.1222
1.1222 1.0129 1.0129 0.9215 0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3118.61728832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16420094
PAW double counting = 5829.86411322 -5768.38072692
entropy T*S EENTRO = 0.01793288
eigenvalues EBANDS = -564.80212235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26064077 eV
energy without entropy = -90.27857364 energy(sigma->0) = -90.26661839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.5181758E-04 (-0.6611736E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0610898 magnetization
Broyden mixing:
rms(total) = 0.48541E-03 rms(broyden)= 0.48534E-03
rms(prec ) = 0.62581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9587
7.7926 4.4472 2.6492 2.6492 1.9849 1.6570 0.9645 0.9645 1.0715 1.0715
1.1222 1.1222 0.9944 0.9944 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3118.61597799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16446441
PAW double counting = 5830.18943357 -5768.70624810
entropy T*S EENTRO = 0.01791633
eigenvalues EBANDS = -564.80353058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26069258 eV
energy without entropy = -90.27860891 energy(sigma->0) = -90.26666469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.2214636E-04 (-0.4666394E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0610520 magnetization
Broyden mixing:
rms(total) = 0.37632E-03 rms(broyden)= 0.37621E-03
rms(prec ) = 0.47779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9672
7.8980 4.7772 2.8490 2.8490 2.1923 1.7683 1.0430 1.0430 1.0446 1.0446
1.1155 1.1155 1.0345 1.0345 0.9271 0.8535 0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3118.62091724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16481782
PAW double counting = 5830.19183968 -5768.70872325
entropy T*S EENTRO = 0.01792680
eigenvalues EBANDS = -564.79890833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26071473 eV
energy without entropy = -90.27864153 energy(sigma->0) = -90.26669033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.6984899E-05 (-0.2975339E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0610520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.85809859
-Hartree energ DENC = -3118.62223314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16498416
PAW double counting = 5830.18304492 -5768.69991204
entropy T*S EENTRO = 0.01790694
eigenvalues EBANDS = -564.79776233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26072171 eV
energy without entropy = -90.27862865 energy(sigma->0) = -90.26669069
--------------------------------------------------------------------------------------------------------
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 -79.6052 2 -79.5579 3 -79.6545 4 -79.6403 5 -93.0966
6 -93.0092 7 -93.1176 8 -93.3856 9 -39.6014 10 -39.6158
11 -39.5892 12 -39.5728 13 -39.6852 14 -39.6821 15 -40.7666
16 -39.6353 17 -39.7349 18 -41.1575
E-fermi : -5.6331 XC(G=0): -2.5660 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2834 2.00000
2 -23.7349 2.00000
3 -23.7034 2.00000
4 -23.1353 2.00000
5 -14.3546 2.00000
6 -13.1083 2.00000
7 -13.0065 2.00000
8 -11.2858 2.00000
9 -10.7474 2.00000
10 -10.0533 2.00000
11 -9.5394 2.00000
12 -9.2379 2.00000
13 -9.1517 2.00000
14 -8.9479 2.00000
15 -8.4536 2.00000
16 -8.3385 2.00000
17 -7.9966 2.00000
18 -7.4836 2.00000
19 -7.4350 2.00000
20 -7.0327 2.00000
21 -6.9157 2.00000
22 -6.4847 2.00000
23 -6.1510 2.00154
24 -6.0091 2.02312
25 -5.7921 1.97738
26 0.0305 0.00000
27 0.2688 0.00000
28 0.4567 0.00000
29 0.6530 0.00000
30 0.8060 0.00000
31 1.3182 0.00000
32 1.3633 0.00000
33 1.5277 0.00000
34 1.6132 0.00000
35 1.6735 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2838 2.00000
2 -23.7354 2.00000
3 -23.7038 2.00000
4 -23.1359 2.00000
5 -14.3548 2.00000
6 -13.1087 2.00000
7 -13.0068 2.00000
8 -11.2863 2.00000
9 -10.7476 2.00000
10 -10.0528 2.00000
11 -9.5404 2.00000
12 -9.2385 2.00000
13 -9.1527 2.00000
14 -8.9480 2.00000
15 -8.4535 2.00000
16 -8.3397 2.00000
17 -7.9969 2.00000
18 -7.4844 2.00000
19 -7.4359 2.00000
20 -7.0342 2.00000
21 -6.9167 2.00000
22 -6.4851 2.00000
23 -6.1503 2.00157
24 -6.0107 2.02259
25 -5.7952 1.98523
26 0.2349 0.00000
27 0.2595 0.00000
28 0.4343 0.00000
29 0.6471 0.00000
30 0.7687 0.00000
31 1.0037 0.00000
32 1.3834 0.00000
33 1.4114 0.00000
34 1.5912 0.00000
35 1.7391 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2837 2.00000
2 -23.7354 2.00000
3 -23.7040 2.00000
4 -23.1357 2.00000
5 -14.3535 2.00000
6 -13.1124 2.00000
7 -13.0069 2.00000
8 -11.2778 2.00000
9 -10.7464 2.00000
10 -10.0605 2.00000
11 -9.5455 2.00000
12 -9.2445 2.00000
13 -9.1533 2.00000
14 -8.9488 2.00000
15 -8.4508 2.00000
16 -8.3217 2.00000
17 -8.0068 2.00000
18 -7.4723 2.00000
19 -7.4339 2.00000
20 -7.0375 2.00000
21 -6.9118 2.00000
22 -6.4918 2.00000
23 -6.1534 2.00146
24 -6.0230 2.01877
25 -5.7886 1.96812
26 0.1140 0.00000
27 0.3677 0.00000
28 0.4855 0.00000
29 0.5885 0.00000
30 0.9371 0.00000
31 1.2073 0.00000
32 1.2828 0.00000
33 1.3929 0.00000
34 1.5606 0.00000
35 1.6882 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2837 2.00000
2 -23.7354 2.00000
3 -23.7040 2.00000
4 -23.1357 2.00000
5 -14.3548 2.00000
6 -13.1086 2.00000
7 -13.0067 2.00000
8 -11.2862 2.00000
9 -10.7478 2.00000
10 -10.0536 2.00000
11 -9.5397 2.00000
12 -9.2387 2.00000
13 -9.1527 2.00000
14 -8.9482 2.00000
15 -8.4533 2.00000
16 -8.3386 2.00000
17 -7.9978 2.00000
18 -7.4845 2.00000
19 -7.4359 2.00000
20 -7.0339 2.00000
21 -6.9144 2.00000
22 -6.4857 2.00000
23 -6.1536 2.00145
24 -6.0095 2.02298
25 -5.7938 1.98182
26 0.2083 0.00000
27 0.2590 0.00000
28 0.4802 0.00000
29 0.5996 0.00000
30 0.8051 0.00000
31 0.8921 0.00000
32 1.4007 0.00000
33 1.5050 0.00000
34 1.6923 0.00000
35 1.7392 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2838 2.00000
2 -23.7354 2.00000
3 -23.7039 2.00000
4 -23.1357 2.00000
5 -14.3535 2.00000
6 -13.1126 2.00000
7 -13.0070 2.00000
8 -11.2778 2.00000
9 -10.7459 2.00000
10 -10.0597 2.00000
11 -9.5461 2.00000
12 -9.2446 2.00000
13 -9.1537 2.00000
14 -8.9484 2.00000
15 -8.4503 2.00000
16 -8.3222 2.00000
17 -8.0067 2.00000
18 -7.4721 2.00000
19 -7.4341 2.00000
20 -7.0381 2.00000
21 -6.9123 2.00000
22 -6.4912 2.00000
23 -6.1520 2.00150
24 -6.0236 2.01860
25 -5.7910 1.97457
26 0.2828 0.00000
27 0.3946 0.00000
28 0.5320 0.00000
29 0.6351 0.00000
30 0.8438 0.00000
31 0.9254 0.00000
32 1.2877 0.00000
33 1.4430 0.00000
34 1.4523 0.00000
35 1.5709 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2836 2.00000
2 -23.7354 2.00000
3 -23.7041 2.00000
4 -23.1357 2.00000
5 -14.3535 2.00000
6 -13.1125 2.00000
7 -13.0068 2.00000
8 -11.2779 2.00000
9 -10.7461 2.00000
10 -10.0606 2.00000
11 -9.5453 2.00000
12 -9.2448 2.00000
13 -9.1539 2.00000
14 -8.9488 2.00000
15 -8.4500 2.00000
16 -8.3212 2.00000
17 -8.0075 2.00000
18 -7.4724 2.00000
19 -7.4338 2.00000
20 -7.0376 2.00000
21 -6.9099 2.00000
22 -6.4917 2.00000
23 -6.1551 2.00140
24 -6.0224 2.01893
25 -5.7896 1.97076
26 0.2337 0.00000
27 0.3872 0.00000
28 0.5103 0.00000
29 0.6013 0.00000
30 0.9537 0.00000
31 0.9708 0.00000
32 1.2154 0.00000
33 1.3776 0.00000
34 1.5630 0.00000
35 1.6594 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2838 2.00000
2 -23.7354 2.00000
3 -23.7039 2.00000
4 -23.1358 2.00000
5 -14.3548 2.00000
6 -13.1086 2.00000
7 -13.0068 2.00000
8 -11.2863 2.00000
9 -10.7474 2.00000
10 -10.0527 2.00000
11 -9.5403 2.00000
12 -9.2388 2.00000
13 -9.1533 2.00000
14 -8.9479 2.00000
15 -8.4528 2.00000
16 -8.3392 2.00000
17 -7.9977 2.00000
18 -7.4844 2.00000
19 -7.4361 2.00000
20 -7.0344 2.00000
21 -6.9148 2.00000
22 -6.4853 2.00000
23 -6.1520 2.00151
24 -6.0101 2.02278
25 -5.7962 1.98768
26 0.2279 0.00000
27 0.3467 0.00000
28 0.5237 0.00000
29 0.6498 0.00000
30 0.8110 0.00000
31 0.9745 0.00000
32 1.2630 0.00000
33 1.3961 0.00000
34 1.4740 0.00000
35 1.5960 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2833 2.00000
2 -23.7350 2.00000
3 -23.7036 2.00000
4 -23.1353 2.00000
5 -14.3534 2.00000
6 -13.1123 2.00000
7 -13.0067 2.00000
8 -11.2774 2.00000
9 -10.7455 2.00000
10 -10.0594 2.00000
11 -9.5457 2.00000
12 -9.2444 2.00000
13 -9.1542 2.00000
14 -8.9480 2.00000
15 -8.4492 2.00000
16 -8.3216 2.00000
17 -8.0068 2.00000
18 -7.4716 2.00000
19 -7.4335 2.00000
20 -7.0377 2.00000
21 -6.9100 2.00000
22 -6.4908 2.00000
23 -6.1533 2.00146
24 -6.0222 2.01900
25 -5.7915 1.97579
26 0.3121 0.00000
27 0.4432 0.00000
28 0.5533 0.00000
29 0.6214 0.00000
30 0.9385 0.00000
31 1.0393 0.00000
32 1.2317 0.00000
33 1.2566 0.00000
34 1.4927 0.00000
35 1.5682 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
13.664 -16.742 -0.049 -0.023 0.005 0.062 0.029 -0.006
-16.742 20.542 0.063 0.030 -0.006 -0.079 -0.037 0.008
-0.049 0.063 -10.241 0.010 -0.038 12.649 -0.013 0.051
-0.023 0.030 0.010 -10.237 0.059 -0.013 12.643 -0.079
0.005 -0.006 -0.038 0.059 -10.323 0.051 -0.079 12.759
0.062 -0.079 12.649 -0.013 0.051 -15.543 0.018 -0.069
0.029 -0.037 -0.013 12.643 -0.079 0.018 -15.535 0.107
-0.006 0.008 0.051 -0.079 12.759 -0.069 0.107 -15.691
total augmentation occupancy for first ion, spin component: 1
2.993 0.563 0.172 0.077 -0.017 0.070 0.032 -0.007
0.563 0.139 0.161 0.076 -0.016 0.032 0.015 -0.003
0.172 0.161 2.274 -0.028 0.076 0.287 -0.015 0.053
0.077 0.076 -0.028 2.281 -0.112 -0.015 0.285 -0.081
-0.017 -0.016 0.076 -0.112 2.430 0.053 -0.081 0.400
0.070 0.032 0.287 -0.015 0.053 0.041 -0.005 0.015
0.032 0.015 -0.015 0.285 -0.081 -0.005 0.041 -0.023
-0.007 -0.003 0.053 -0.081 0.400 0.015 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 15.32932 1301.64894 -167.12233 -63.88938 -63.86891 -737.03867
Hartree 752.19412 1727.02345 639.40956 -50.65559 -45.40438 -484.27387
E(xc) -204.73351 -204.02293 -205.00570 -0.15036 -0.17938 -0.64646
Local -1346.86710 -3585.83563 -1061.35158 114.10261 106.67694 1199.22898
n-local 12.91345 13.93205 16.27668 1.33994 0.94149 -0.21835
augment 7.81208 6.98672 7.74354 -0.15335 -0.09101 0.76445
Kinetic 752.39623 734.85622 758.11142 -3.03459 0.87010 23.60547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4223489 2.1218796 -4.4053465 -2.4407199 -1.0551542 1.4215321
in kB -5.4832098 3.3996273 -7.0581463 -3.9104661 -1.6905441 2.2775466
external PRESSURE = -3.0472429 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
-----------------------------------------------------------------------------------------------
-.395E+02 0.203E+03 0.706E+02 0.415E+02 -.224E+03 -.801E+02 -.197E+01 0.203E+02 0.970E+01 -.451E-03 -.428E-03 0.265E-03
-.105E+03 -.357E+02 0.167E+03 0.102E+03 0.362E+02 -.184E+03 0.302E+01 -.488E+00 0.172E+02 -.460E-04 0.160E-03 0.453E-03
0.648E+02 0.716E+02 -.192E+03 -.583E+02 -.779E+02 0.210E+03 -.661E+01 0.609E+01 -.182E+02 -.300E-03 -.187E-03 0.101E-02
0.883E+02 -.143E+03 -.990E+01 -.966E+02 0.150E+03 0.313E+01 0.875E+01 -.797E+01 0.653E+01 -.159E-03 0.545E-03 0.432E-03
0.119E+03 0.141E+03 -.109E+02 -.122E+03 -.143E+03 0.111E+02 0.263E+01 0.225E+01 -.320E+00 -.115E-03 0.697E-03 0.937E-03
-.176E+03 0.755E+02 0.403E+02 0.179E+03 -.749E+02 -.406E+02 -.276E+01 -.896E+00 0.321E+00 0.799E-04 -.122E-02 0.452E-03
0.112E+03 -.829E+02 -.144E+03 -.113E+03 0.838E+02 0.146E+03 0.162E+01 -.987E+00 -.236E+01 -.328E-03 -.152E-02 0.986E-03
-.731E+02 -.160E+03 0.588E+02 0.802E+02 0.160E+03 -.608E+02 -.714E+01 -.596E+00 0.222E+01 0.530E-04 0.132E-02 0.792E-04
0.108E+02 0.423E+02 -.290E+02 -.109E+02 -.449E+02 0.309E+02 0.267E-01 0.257E+01 -.194E+01 -.696E-04 0.942E-05 0.492E-04
0.461E+02 0.150E+02 0.271E+02 -.485E+02 -.149E+02 -.290E+02 0.241E+01 -.935E-01 0.198E+01 -.988E-05 -.265E-04 0.784E-04
-.324E+02 0.217E+02 0.405E+02 0.337E+02 -.230E+02 -.430E+02 -.134E+01 0.111E+01 0.267E+01 -.213E-05 -.652E-04 0.112E-04
-.467E+02 0.521E+01 -.287E+02 0.487E+02 -.504E+01 0.310E+02 -.200E+01 -.367E+00 -.233E+01 0.294E-04 -.292E-04 0.674E-04
0.517E+02 -.136E+02 -.120E+02 -.548E+02 0.141E+02 0.118E+02 0.314E+01 -.446E+00 0.902E-01 0.214E-05 -.400E-04 0.107E-03
-.515E+01 -.222E+02 -.496E+02 0.639E+01 0.234E+02 0.523E+02 -.115E+01 -.113E+01 -.277E+01 -.799E-04 -.402E-04 0.370E-04
0.321E+01 -.399E+02 0.279E+02 -.138E+01 0.434E+02 -.312E+02 -.232E+01 -.271E+01 0.326E+01 -.801E-04 0.443E-04 0.882E-04
-.851E+01 -.296E+02 0.455E+02 0.829E+01 0.307E+02 -.480E+02 -.260E+00 -.120E+01 0.283E+01 -.703E-04 0.111E-03 0.110E-04
-.400E+02 -.330E+02 -.185E+02 0.421E+02 0.344E+02 0.202E+02 -.214E+01 -.152E+01 -.173E+01 -.754E-04 0.476E-04 0.317E-04
0.336E+02 -.322E+02 0.246E+01 -.365E+02 0.307E+02 0.448E+00 0.288E+01 0.243E+01 -.330E+01 -.292E-04 0.230E-03 -.404E-04
-----------------------------------------------------------------------------------------------
0.320E+01 -.163E+02 -.139E+02 -.142E-13 -.121E-12 -.450E-14 -.319E+01 0.163E+02 0.139E+02 -.165E-02 -.397E-03 0.505E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68894 2.20001 4.84334 -0.025081 0.120086 0.174027
5.39785 4.68056 4.06827 0.249220 -0.012225 -0.086565
3.29451 3.57525 6.75404 -0.041215 -0.200808 0.049503
3.65372 5.90639 5.53222 0.452655 -0.215254 -0.226833
3.30786 2.26951 5.75177 0.085284 -0.136665 -0.050032
5.93873 3.19281 4.43344 0.179824 -0.219292 -0.001952
2.95245 5.17851 6.82141 0.094053 -0.100789 -0.076485
4.98266 6.19840 4.51464 -0.026289 -0.478061 0.281511
3.28797 1.07795 6.63468 -0.042076 -0.080199 -0.054231
2.14560 2.32051 4.81086 0.066397 0.005005 0.099665
6.57075 2.65779 3.19671 0.007945 -0.127194 0.128819
6.90399 3.35227 5.56767 -0.044120 -0.205015 -0.042737
1.48000 5.39179 6.76572 0.013978 0.019692 -0.112060
3.49140 5.70841 8.09950 0.093468 0.019204 -0.004375
3.69339 7.83843 4.25474 -0.484956 0.714461 -0.069480
5.03597 6.82328 3.14667 -0.481483 -0.006579 0.324740
5.99372 6.91365 5.34728 -0.062698 -0.075612 0.057341
3.28135 7.43966 4.76761 -0.034903 0.979246 -0.390854
-----------------------------------------------------------------------------------
total drift: 0.006982 -0.000388 -0.009705
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2607217140 eV
energy without entropy= -90.2786286494 energy(sigma->0) = -90.26669069
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.962 0.005 4.207
2 1.237 2.988 0.005 4.230
3 1.237 2.973 0.005 4.216
4 1.236 2.973 0.005 4.213
5 0.673 0.952 0.300 1.924
6 0.673 0.963 0.312 1.948
7 0.672 0.960 0.311 1.943
8 0.666 0.922 0.293 1.881
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.161 0.001 0.000 0.162
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.151 0.002 0.000 0.152
--------------------------------------------------
tot 9.16 15.70 1.24 26.09
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.476
User time (sec): 160.172
System time (sec): 1.304
Elapsed time (sec): 161.754
Maximum memory used (kb): 891076.
Average memory used (kb): N/A
Minor page faults: 171144
Major page faults: 0
Voluntary context switches: 3768