./iterations/neb0_image04_iter46_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 22:37:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.228 0.482- 5 1.63 6 1.64
2 0.522 0.476 0.400- 6 1.64 8 1.68
3 0.333 0.371 0.662- 5 1.63 7 1.64
4 0.336 0.613 0.577- 18 0.98 7 1.67
5 0.333 0.236 0.571- 9 1.49 10 1.49 3 1.63 1 1.63
6 0.589 0.331 0.438- 11 1.47 12 1.48 2 1.64 1 1.64
7 0.277 0.520 0.702- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.521 0.643 0.405- 17 1.49 16 1.50 15 1.50 2 1.68
9 0.331 0.120 0.665- 5 1.49
10 0.214 0.233 0.481- 5 1.49
11 0.655 0.265 0.325- 6 1.47
12 0.687 0.342 0.549- 6 1.48
13 0.129 0.526 0.703- 7 1.49
14 0.340 0.564 0.828- 7 1.48
15 0.395 0.724 0.401- 8 1.50
16 0.574 0.687 0.272- 8 1.50
17 0.594 0.690 0.526- 8 1.49
18 0.311 0.703 0.546- 4 0.98
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)
0.468765590 0.228427240 0.482181240
0.522241620 0.475628910 0.399656180
0.332957140 0.371138530 0.661587420
0.336094030 0.613047160 0.576737710
0.332666390 0.235712170 0.571273640
0.589419770 0.331149330 0.438432820
0.276937930 0.519805960 0.701596250
0.521408460 0.643213970 0.404826020
0.331363480 0.119702590 0.664527930
0.213561010 0.233029670 0.481043510
0.654832780 0.265075540 0.324731900
0.686985080 0.342407020 0.548663810
0.128577670 0.526259820 0.703351280
0.339644950 0.564222350 0.827781980
0.394962600 0.724318130 0.401282740
0.574296030 0.686988770 0.272007120
0.594424540 0.689850870 0.525752200
0.310947040 0.702539930 0.545624280
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)
0.46876559 0.22842724 0.48218124
0.52224162 0.47562891 0.39965618
0.33295714 0.37113853 0.66158742
0.33609403 0.61304716 0.57673771
0.33266639 0.23571217 0.57127364
0.58941977 0.33114933 0.43843282
0.27693793 0.51980596 0.70159625
0.52140846 0.64321397 0.40482602
0.33136348 0.11970259 0.66452793
0.21356101 0.23302967 0.48104351
0.65483278 0.26507554 0.32473190
0.68698508 0.34240702 0.54866381
0.12857767 0.52625982 0.70335128
0.33964495 0.56422235 0.82778198
0.39496260 0.72431813 0.40128274
0.57429603 0.68698877 0.27200712
0.59442454 0.68985087 0.52575220
0.31094704 0.70253993 0.54562428
position of ions in cartesian coordinates (Angst):
4.68765590 2.28427240 4.82181240
5.22241620 4.75628910 3.99656180
3.32957140 3.71138530 6.61587420
3.36094030 6.13047160 5.76737710
3.32666390 2.35712170 5.71273640
5.89419770 3.31149330 4.38432820
2.76937930 5.19805960 7.01596250
5.21408460 6.43213970 4.04826020
3.31363480 1.19702590 6.64527930
2.13561010 2.33029670 4.81043510
6.54832780 2.65075540 3.24731900
6.86985080 3.42407020 5.48663810
1.28577670 5.26259820 7.03351280
3.39644950 5.64222350 8.27781980
3.94962600 7.24318130 4.01282740
5.74296030 6.86988770 2.72007120
5.94424540 6.89850870 5.25752200
3.10947040 7.02539930 5.45624280
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
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) : 0.3712561E+03 (-0.1431488E+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 = 1067.80522817
-Hartree energ DENC = -2860.25623531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.31081961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01201959
eigenvalues EBANDS = -269.31650457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.25610629 eV
energy without entropy = 371.26812588 energy(sigma->0) = 371.26011282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3663436E+03 (-0.3536303E+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 = 1067.80522817
-Hartree energ DENC = -2860.25623531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.31081961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00302957
eigenvalues EBANDS = -635.67514376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.91251627 eV
energy without entropy = 4.90948670 energy(sigma->0) = 4.91150641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9997493E+02 (-0.9962928E+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 = 1067.80522817
-Hartree energ DENC = -2860.25623531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.31081961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02963699
eigenvalues EBANDS = -735.67667985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.06241240 eV
energy without entropy = -95.09204939 energy(sigma->0) = -95.07229139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4528466E+01 (-0.4511655E+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 = 1067.80522817
-Hartree energ DENC = -2860.25623531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.31081961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02823053
eigenvalues EBANDS = -740.20373924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.59087825 eV
energy without entropy = -99.61910878 energy(sigma->0) = -99.60028843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8982154E-01 (-0.8977577E-01)
number of electron 50.0000023 magnetization
augmentation part 2.6766240 magnetization
Broyden mixing:
rms(total) = 0.22264E+01 rms(broyden)= 0.22254E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -2860.25623531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.31081961
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02810936
eigenvalues EBANDS = -740.29343961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.68069979 eV
energy without entropy = -99.70880915 energy(sigma->0) = -99.69006958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8528654E+01 (-0.3007158E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1186069 magnetization
Broyden mixing:
rms(total) = 0.11602E+01 rms(broyden)= 0.11598E+01
rms(prec ) = 0.12971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
1.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -2963.22808639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95110839
PAW double counting = 3104.95732750 -3043.36963684
entropy T*S EENTRO = 0.02971089
eigenvalues EBANDS = -633.93284900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15204610 eV
energy without entropy = -91.18175699 energy(sigma->0) = -91.16194973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8597373E+00 (-0.1742976E+00)
number of electron 50.0000016 magnetization
augmentation part 2.0301802 magnetization
Broyden mixing:
rms(total) = 0.48431E+00 rms(broyden)= 0.48424E+00
rms(prec ) = 0.59407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.1243 1.4243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -2990.27630085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03864373
PAW double counting = 4727.96026925 -4666.50054759
entropy T*S EENTRO = 0.03781348
eigenvalues EBANDS = -607.99256617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29230878 eV
energy without entropy = -90.33012227 energy(sigma->0) = -90.30491328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4049249E+00 (-0.5834570E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0539269 magnetization
Broyden mixing:
rms(total) = 0.16722E+00 rms(broyden)= 0.16720E+00
rms(prec ) = 0.23362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
2.1481 1.1046 1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3006.07552084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.28999797
PAW double counting = 5460.87060804 -5399.41636339
entropy T*S EENTRO = 0.03321195
eigenvalues EBANDS = -593.02969700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88738391 eV
energy without entropy = -89.92059585 energy(sigma->0) = -89.89845456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9326496E-01 (-0.1240914E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0539626 magnetization
Broyden mixing:
rms(total) = 0.50008E-01 rms(broyden)= 0.49983E-01
rms(prec ) = 0.99367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
2.2549 1.1277 1.1277 0.9583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3021.89902763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25195200
PAW double counting = 5730.32511651 -5668.92322881
entropy T*S EENTRO = 0.02997439
eigenvalues EBANDS = -578.01928476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79411894 eV
energy without entropy = -89.82409334 energy(sigma->0) = -89.80411041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1020801E-01 (-0.3599499E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0480849 magnetization
Broyden mixing:
rms(total) = 0.34454E-01 rms(broyden)= 0.34442E-01
rms(prec ) = 0.70504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
2.2385 1.6164 1.0273 1.0273 0.8236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3027.53490558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49801774
PAW double counting = 5758.31298305 -5696.91844278
entropy T*S EENTRO = 0.02808253
eigenvalues EBANDS = -572.61002525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78391093 eV
energy without entropy = -89.81199346 energy(sigma->0) = -89.79327177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.9306818E-03 (-0.6946642E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0489254 magnetization
Broyden mixing:
rms(total) = 0.16559E-01 rms(broyden)= 0.16554E-01
rms(prec ) = 0.45492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
2.4018 2.4018 1.0848 1.0848 0.8648 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3031.19520944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58661661
PAW double counting = 5737.20857322 -5675.79496794
entropy T*S EENTRO = 0.02767754
eigenvalues EBANDS = -569.05604961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78298025 eV
energy without entropy = -89.81065779 energy(sigma->0) = -89.79220610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2032467E-02 (-0.4227419E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0495068 magnetization
Broyden mixing:
rms(total) = 0.12690E-01 rms(broyden)= 0.12687E-01
rms(prec ) = 0.28032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
2.7616 2.4802 1.1474 1.1474 0.8500 0.9792 0.9792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3035.30805264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68658985
PAW double counting = 5718.44449273 -5657.01341426
entropy T*S EENTRO = 0.02674397
eigenvalues EBANDS = -565.06175174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78501272 eV
energy without entropy = -89.81175669 energy(sigma->0) = -89.79392737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3493555E-02 (-0.2805164E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0490170 magnetization
Broyden mixing:
rms(total) = 0.77014E-02 rms(broyden)= 0.76987E-02
rms(prec ) = 0.17016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
3.4431 2.5551 1.9963 1.0737 1.0737 0.8645 0.9429 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3037.23129445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71331067
PAW double counting = 5712.24208687 -5650.80375767
entropy T*S EENTRO = 0.02584636
eigenvalues EBANDS = -563.17507741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78850627 eV
energy without entropy = -89.81435263 energy(sigma->0) = -89.79712172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.5049062E-02 (-0.1887934E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0483106 magnetization
Broyden mixing:
rms(total) = 0.76192E-02 rms(broyden)= 0.76167E-02
rms(prec ) = 0.11483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
3.9680 2.6439 2.0621 1.1190 1.1190 0.8728 0.8728 1.0008 1.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3038.59502689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72556640
PAW double counting = 5714.30241038 -5652.86008451
entropy T*S EENTRO = 0.02532771
eigenvalues EBANDS = -561.83212778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79355533 eV
energy without entropy = -89.81888305 energy(sigma->0) = -89.80199790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1419628E-02 (-0.3378656E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0483609 magnetization
Broyden mixing:
rms(total) = 0.40709E-02 rms(broyden)= 0.40701E-02
rms(prec ) = 0.70044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6319
4.4105 2.6915 2.1826 1.1126 1.1126 1.1412 1.1412 0.8914 0.8914 0.7444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3038.90535682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72626552
PAW double counting = 5710.87415439 -5649.43139165
entropy T*S EENTRO = 0.02548635
eigenvalues EBANDS = -561.52451211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79497496 eV
energy without entropy = -89.82046131 energy(sigma->0) = -89.80347041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.2492337E-02 (-0.7684377E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0485398 magnetization
Broyden mixing:
rms(total) = 0.39408E-02 rms(broyden)= 0.39375E-02
rms(prec ) = 0.56657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7397
5.4899 2.7622 2.3816 1.5146 1.1058 1.1058 1.0075 1.0075 0.9513 0.9513
0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3039.04901785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72236037
PAW double counting = 5711.77311367 -5650.33036271
entropy T*S EENTRO = 0.02571940
eigenvalues EBANDS = -561.37965953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79746730 eV
energy without entropy = -89.82318669 energy(sigma->0) = -89.80604043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 922
total energy-change (2. order) :-0.8788771E-03 (-0.1583132E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0485728 magnetization
Broyden mixing:
rms(total) = 0.23084E-02 rms(broyden)= 0.23075E-02
rms(prec ) = 0.33605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
5.8163 2.7556 2.3594 1.4832 1.1946 1.1946 1.0050 1.0050 0.9215 0.9215
0.8153 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3039.08446774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72059757
PAW double counting = 5712.06526052 -5650.62257515
entropy T*S EENTRO = 0.02561063
eigenvalues EBANDS = -561.34315137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79834618 eV
energy without entropy = -89.82395681 energy(sigma->0) = -89.80688305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3593241E-03 (-0.8948096E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0485990 magnetization
Broyden mixing:
rms(total) = 0.11671E-02 rms(broyden)= 0.11657E-02
rms(prec ) = 0.20061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7763
6.4945 3.0663 2.4927 2.0845 0.9913 0.9913 1.1431 1.1431 0.8759 0.9045
0.9045 1.0002 1.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3039.09677923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71961413
PAW double counting = 5712.07731985 -5650.63471199
entropy T*S EENTRO = 0.02555848
eigenvalues EBANDS = -561.33008610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79870550 eV
energy without entropy = -89.82426398 energy(sigma->0) = -89.80722499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.5404754E-03 (-0.7043603E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0485065 magnetization
Broyden mixing:
rms(total) = 0.77121E-03 rms(broyden)= 0.77062E-03
rms(prec ) = 0.11325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7831
6.8462 3.3799 2.5134 2.2474 1.0767 1.0767 1.1395 1.1395 0.9741 0.9741
0.8685 0.8685 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3039.11477536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71823143
PAW double counting = 5712.30104466 -5650.85876600
entropy T*S EENTRO = 0.02560791
eigenvalues EBANDS = -561.31096798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79924598 eV
energy without entropy = -89.82485388 energy(sigma->0) = -89.80778194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1460788E-03 (-0.1359557E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0485164 magnetization
Broyden mixing:
rms(total) = 0.72836E-03 rms(broyden)= 0.72826E-03
rms(prec ) = 0.98672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9017
7.4102 4.0713 2.5714 2.5714 1.8256 0.9874 0.9874 1.2146 1.2146 1.0055
1.0055 0.9565 0.9565 0.8735 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3039.09623480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71714295
PAW double counting = 5712.34180075 -5650.89935199
entropy T*S EENTRO = 0.02561649
eigenvalues EBANDS = -561.32874481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79939205 eV
energy without entropy = -89.82500855 energy(sigma->0) = -89.80793089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.1253437E-03 (-0.2323358E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0485623 magnetization
Broyden mixing:
rms(total) = 0.31147E-03 rms(broyden)= 0.31104E-03
rms(prec ) = 0.41267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8712
7.7131 4.3385 2.6305 2.3788 1.9383 1.0001 1.0001 1.1606 1.1606 1.0425
1.0425 0.9674 0.9674 0.8535 0.8535 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3039.07044080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71646918
PAW double counting = 5712.37740317 -5650.93484931
entropy T*S EENTRO = 0.02559094
eigenvalues EBANDS = -561.35406993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79951740 eV
energy without entropy = -89.82510833 energy(sigma->0) = -89.80804771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1157319E-04 (-0.6264867E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0485359 magnetization
Broyden mixing:
rms(total) = 0.42335E-03 rms(broyden)= 0.42319E-03
rms(prec ) = 0.53085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8474
7.7706 4.3427 2.5124 2.5124 1.7707 1.2464 1.2464 1.0281 1.0281 1.2392
0.9884 0.9884 1.0120 1.0120 0.8944 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3039.07655148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71691985
PAW double counting = 5712.55533393 -5651.11290062
entropy T*S EENTRO = 0.02558037
eigenvalues EBANDS = -561.34829038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79952897 eV
energy without entropy = -89.82510934 energy(sigma->0) = -89.80805576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1105720E-04 (-0.1982522E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0485324 magnetization
Broyden mixing:
rms(total) = 0.10911E-03 rms(broyden)= 0.10894E-03
rms(prec ) = 0.16089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8627
7.8454 4.6277 2.5851 2.5851 1.7819 1.3896 1.3896 1.0281 1.0281 1.3418
1.3418 0.9985 0.9985 0.9817 0.9817 0.8729 0.8729 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3039.07574033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71675142
PAW double counting = 5712.45631655 -5651.01384650
entropy T*S EENTRO = 0.02559527
eigenvalues EBANDS = -561.34899579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79954003 eV
energy without entropy = -89.82513530 energy(sigma->0) = -89.80807179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.1134373E-04 (-0.3712203E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0485335 magnetization
Broyden mixing:
rms(total) = 0.27588E-03 rms(broyden)= 0.27572E-03
rms(prec ) = 0.34247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
7.8566 4.8026 2.8183 2.5628 1.8042 1.8042 1.2664 1.2664 1.0589 1.0589
1.0010 1.0010 1.1577 1.1577 0.9967 0.9967 0.8849 0.8730 0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3039.07962819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71699526
PAW double counting = 5712.44625349 -5651.00382297
entropy T*S EENTRO = 0.02560276
eigenvalues EBANDS = -561.34533108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79955137 eV
energy without entropy = -89.82515414 energy(sigma->0) = -89.80808563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1644996E-05 (-0.6326706E-07)
number of electron 50.0000018 magnetization
augmentation part 2.0485335 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.80522817
-Hartree energ DENC = -3039.08168195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71713210
PAW double counting = 5712.42072875 -5650.97835271
entropy T*S EENTRO = 0.02559187
eigenvalues EBANDS = -561.34335043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79955302 eV
energy without entropy = -89.82514488 energy(sigma->0) = -89.80808364
--------------------------------------------------------------------------------------------------------
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 -79.5684 2 -79.5103 3 -79.7504 4 -79.7508 5 -93.0204
6 -92.9768 7 -93.1991 8 -92.6461 9 -39.5508 10 -39.5605
11 -39.6255 12 -39.6239 13 -39.8979 14 -39.8084 15 -39.4075
16 -39.2222 17 -39.5516 18 -43.9280
E-fermi : -5.6519 XC(G=0): -2.6132 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3313 2.00000
2 -23.9432 2.00000
3 -23.6036 2.00000
4 -23.2203 2.00000
5 -14.2021 2.00000
6 -13.3734 2.00000
7 -12.7523 2.00000
8 -11.4535 2.00000
9 -10.5062 2.00000
10 -10.1039 2.00000
11 -9.4324 2.00000
12 -9.3906 2.00000
13 -8.8616 2.00000
14 -8.7885 2.00000
15 -8.3212 2.00000
16 -8.1588 2.00000
17 -7.8986 2.00000
18 -7.2504 2.00000
19 -7.1783 2.00000
20 -6.9279 2.00000
21 -6.8493 2.00000
22 -6.2058 2.00064
23 -6.1772 2.00129
24 -5.9299 2.06426
25 -5.7979 1.93974
26 -0.0080 0.00000
27 0.1869 0.00000
28 0.3472 0.00000
29 0.6807 0.00000
30 0.8733 0.00000
31 1.1531 0.00000
32 1.3478 0.00000
33 1.4992 0.00000
34 1.6092 0.00000
35 1.7307 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3316 2.00000
2 -23.9439 2.00000
3 -23.6040 2.00000
4 -23.2208 2.00000
5 -14.2024 2.00000
6 -13.3737 2.00000
7 -12.7526 2.00000
8 -11.4542 2.00000
9 -10.5048 2.00000
10 -10.1050 2.00000
11 -9.4348 2.00000
12 -9.3904 2.00000
13 -8.8607 2.00000
14 -8.7888 2.00000
15 -8.3216 2.00000
16 -8.1596 2.00000
17 -7.8997 2.00000
18 -7.2510 2.00000
19 -7.1798 2.00000
20 -6.9303 2.00000
21 -6.8503 2.00000
22 -6.2020 2.00070
23 -6.1788 2.00124
24 -5.9319 2.06355
25 -5.8008 1.94896
26 0.1439 0.00000
27 0.2106 0.00000
28 0.4049 0.00000
29 0.6203 0.00000
30 0.7750 0.00000
31 0.9601 0.00000
32 1.2109 0.00000
33 1.4504 0.00000
34 1.6500 0.00000
35 1.7371 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3317 2.00000
2 -23.9436 2.00000
3 -23.6041 2.00000
4 -23.2209 2.00000
5 -14.2016 2.00000
6 -13.3738 2.00000
7 -12.7545 2.00000
8 -11.4537 2.00000
9 -10.5019 2.00000
10 -10.1046 2.00000
11 -9.4335 2.00000
12 -9.3979 2.00000
13 -8.8603 2.00000
14 -8.7889 2.00000
15 -8.3220 2.00000
16 -8.1619 2.00000
17 -7.8989 2.00000
18 -7.2523 2.00000
19 -7.1736 2.00000
20 -6.9267 2.00000
21 -6.8470 2.00000
22 -6.2073 2.00062
23 -6.1748 2.00137
24 -5.9392 2.06074
25 -5.7924 1.92140
26 -0.0161 0.00000
27 0.2533 0.00000
28 0.2975 0.00000
29 0.6895 0.00000
30 0.9546 0.00000
31 1.0117 0.00000
32 1.1704 0.00000
33 1.5406 0.00000
34 1.5925 0.00000
35 1.6721 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3317 2.00000
2 -23.9437 2.00000
3 -23.6041 2.00000
4 -23.2208 2.00000
5 -14.2024 2.00000
6 -13.3735 2.00000
7 -12.7527 2.00000
8 -11.4542 2.00000
9 -10.5059 2.00000
10 -10.1045 2.00000
11 -9.4331 2.00000
12 -9.3908 2.00000
13 -8.8616 2.00000
14 -8.7899 2.00000
15 -8.3210 2.00000
16 -8.1601 2.00000
17 -7.8999 2.00000
18 -7.2505 2.00000
19 -7.1792 2.00000
20 -6.9287 2.00000
21 -6.8493 2.00000
22 -6.2073 2.00062
23 -6.1789 2.00124
24 -5.9289 2.06462
25 -5.7989 1.94320
26 0.0863 0.00000
27 0.1771 0.00000
28 0.4039 0.00000
29 0.6100 0.00000
30 0.8225 0.00000
31 1.1740 0.00000
32 1.2946 0.00000
33 1.4146 0.00000
34 1.5039 0.00000
35 1.7722 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3316 2.00000
2 -23.9438 2.00000
3 -23.6039 2.00000
4 -23.2207 2.00000
5 -14.2016 2.00000
6 -13.3738 2.00000
7 -12.7545 2.00000
8 -11.4538 2.00000
9 -10.5003 2.00000
10 -10.1052 2.00000
11 -9.4355 2.00000
12 -9.3972 2.00000
13 -8.8588 2.00000
14 -8.7886 2.00000
15 -8.3217 2.00000
16 -8.1622 2.00000
17 -7.8995 2.00000
18 -7.2518 2.00000
19 -7.1739 2.00000
20 -6.9285 2.00000
21 -6.8473 2.00000
22 -6.2029 2.00069
23 -6.1757 2.00134
24 -5.9407 2.06011
25 -5.7948 1.92969
26 0.0881 0.00000
27 0.2891 0.00000
28 0.3878 0.00000
29 0.5909 0.00000
30 0.7962 0.00000
31 1.1456 0.00000
32 1.1554 0.00000
33 1.3337 0.00000
34 1.4688 0.00000
35 1.6774 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3315 2.00000
2 -23.9437 2.00000
3 -23.6042 2.00000
4 -23.2208 2.00000
5 -14.2016 2.00000
6 -13.3737 2.00000
7 -12.7545 2.00000
8 -11.4538 2.00000
9 -10.5014 2.00000
10 -10.1047 2.00000
11 -9.4338 2.00000
12 -9.3977 2.00000
13 -8.8599 2.00000
14 -8.7897 2.00000
15 -8.3212 2.00000
16 -8.1628 2.00000
17 -7.8992 2.00000
18 -7.2516 2.00000
19 -7.1737 2.00000
20 -6.9269 2.00000
21 -6.8461 2.00000
22 -6.2081 2.00060
23 -6.1759 2.00133
24 -5.9376 2.06135
25 -5.7928 1.92280
26 0.0269 0.00000
27 0.1954 0.00000
28 0.4318 0.00000
29 0.7107 0.00000
30 0.8824 0.00000
31 1.0246 0.00000
32 1.2902 0.00000
33 1.3858 0.00000
34 1.5133 0.00000
35 1.5300 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3317 2.00000
2 -23.9437 2.00000
3 -23.6040 2.00000
4 -23.2208 2.00000
5 -14.2024 2.00000
6 -13.3736 2.00000
7 -12.7527 2.00000
8 -11.4543 2.00000
9 -10.5043 2.00000
10 -10.1051 2.00000
11 -9.4351 2.00000
12 -9.3902 2.00000
13 -8.8601 2.00000
14 -8.7897 2.00000
15 -8.3208 2.00000
16 -8.1606 2.00000
17 -7.9003 2.00000
18 -7.2502 2.00000
19 -7.1796 2.00000
20 -6.9302 2.00000
21 -6.8494 2.00000
22 -6.2029 2.00069
23 -6.1796 2.00122
24 -5.9304 2.06408
25 -5.8013 1.95037
26 0.1468 0.00000
27 0.2423 0.00000
28 0.4927 0.00000
29 0.6550 0.00000
30 0.8057 0.00000
31 0.9636 0.00000
32 1.1934 0.00000
33 1.3629 0.00000
34 1.5822 0.00000
35 1.6569 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3312 2.00000
2 -23.9433 2.00000
3 -23.6036 2.00000
4 -23.2204 2.00000
5 -14.2014 2.00000
6 -13.3735 2.00000
7 -12.7542 2.00000
8 -11.4536 2.00000
9 -10.4996 2.00000
10 -10.1050 2.00000
11 -9.4354 2.00000
12 -9.3969 2.00000
13 -8.8580 2.00000
14 -8.7892 2.00000
15 -8.3205 2.00000
16 -8.1628 2.00000
17 -7.8995 2.00000
18 -7.2506 2.00000
19 -7.1734 2.00000
20 -6.9277 2.00000
21 -6.8459 2.00000
22 -6.2033 2.00068
23 -6.1760 2.00133
24 -5.9388 2.06088
25 -5.7945 1.92865
26 0.1067 0.00000
27 0.2565 0.00000
28 0.4584 0.00000
29 0.6136 0.00000
30 0.9078 0.00000
31 1.1430 0.00000
32 1.2544 0.00000
33 1.3267 0.00000
34 1.3946 0.00000
35 1.6440 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
13.657 -16.733 -0.051 -0.023 0.010 0.064 0.029 -0.013
-16.733 20.530 0.065 0.030 -0.013 -0.082 -0.038 0.016
-0.051 0.065 -10.232 0.013 -0.039 12.636 -0.018 0.052
-0.023 0.030 0.013 -10.228 0.061 -0.018 12.630 -0.081
0.010 -0.013 -0.039 0.061 -10.312 0.052 -0.081 12.743
0.064 -0.082 12.636 -0.018 0.052 -15.524 0.024 -0.070
0.029 -0.038 -0.018 12.630 -0.081 0.024 -15.515 0.109
-0.013 0.016 0.052 -0.081 12.743 -0.070 0.109 -15.666
total augmentation occupancy for first ion, spin component: 1
3.018 0.576 0.181 0.081 -0.037 0.073 0.033 -0.015
0.576 0.143 0.166 0.075 -0.032 0.033 0.015 -0.007
0.181 0.166 2.292 -0.024 0.076 0.295 -0.017 0.053
0.081 0.075 -0.024 2.298 -0.125 -0.017 0.290 -0.083
-0.037 -0.032 0.076 -0.125 2.450 0.053 -0.084 0.402
0.073 0.033 0.295 -0.017 0.053 0.043 -0.005 0.015
0.033 0.015 -0.017 0.290 -0.084 -0.005 0.043 -0.023
-0.015 -0.007 0.053 -0.083 0.402 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 -52.64296 1258.19180 -137.74573 -81.97852 -80.16197 -690.60395
Hartree 718.18774 1638.42682 682.46164 -48.05622 -46.47313 -490.42509
E(xc) -204.57062 -203.50184 -204.61255 -0.04942 -0.25092 -0.53177
Local -1254.67617 -3437.21220 -1140.42318 123.71957 119.60629 1167.84982
n-local 15.86190 15.44505 16.60715 -1.94071 1.14462 0.95813
augment 7.90779 5.92441 8.11285 0.62688 0.32680 0.41012
Kinetic 761.24811 710.66443 767.37655 9.30750 5.73626 10.52508
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1511607 -4.5284811 -0.6902210 1.6290872 -0.0720552 -1.8176605
in kB -1.8443635 -7.2554298 -1.1058564 2.6100865 -0.1154451 -2.9122145
external PRESSURE = -3.4018832 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.206E+03 0.680E+02 0.504E+02 -.227E+03 -.776E+02 -.394E+01 0.208E+02 0.951E+01 -.788E-04 -.511E-03 -.705E-04
-.533E+02 -.407E+02 0.145E+03 0.404E+02 0.381E+02 -.154E+03 0.129E+02 0.311E+01 0.868E+01 0.110E-03 0.208E-03 0.100E-03
0.460E+02 0.635E+02 -.163E+03 -.343E+02 -.657E+02 0.173E+03 -.120E+02 0.261E+01 -.939E+01 0.416E-04 0.413E-04 0.869E-04
0.534E+02 -.137E+03 -.768E+01 -.330E+02 0.119E+03 -.399E+01 -.207E+02 0.184E+02 0.122E+02 0.231E-03 -.383E-04 0.226E-04
0.121E+03 0.146E+03 -.153E+02 -.123E+03 -.148E+03 0.153E+02 0.156E+01 0.176E+01 0.766E-01 0.427E-03 0.117E-03 -.131E-03
-.176E+03 0.567E+02 0.416E+02 0.180E+03 -.585E+02 -.414E+02 -.395E+01 0.185E+01 -.199E+00 -.193E-03 -.800E-03 0.232E-03
0.112E+03 -.613E+02 -.155E+03 -.114E+03 0.632E+02 0.157E+03 0.185E+01 -.170E+01 -.257E+01 0.166E-03 -.664E-04 -.168E-03
-.554E+02 -.140E+03 0.600E+02 0.577E+02 0.146E+03 -.615E+02 -.240E+01 -.651E+01 0.122E+01 -.114E-03 0.576E-03 0.471E-04
0.100E+02 0.419E+02 -.302E+02 -.100E+02 -.443E+02 0.321E+02 0.161E-01 0.245E+01 -.200E+01 0.858E-05 -.856E-05 -.283E-04
0.461E+02 0.169E+02 0.260E+02 -.485E+02 -.169E+02 -.278E+02 0.248E+01 0.668E-01 0.190E+01 0.347E-04 -.251E-05 0.859E-05
-.335E+02 0.237E+02 0.382E+02 0.350E+02 -.252E+02 -.411E+02 -.146E+01 0.153E+01 0.251E+01 -.135E-04 -.419E-04 0.199E-05
-.468E+02 0.456E+01 -.277E+02 0.491E+02 -.417E+01 0.304E+02 -.214E+01 -.199E+00 -.239E+01 0.518E-05 -.161E-04 0.134E-04
0.505E+02 -.777E+01 -.147E+02 -.538E+02 0.784E+01 0.148E+02 0.318E+01 -.152E+00 -.101E-01 0.786E-05 -.272E-05 0.195E-04
-.741E+01 -.182E+02 -.490E+02 0.879E+01 0.191E+02 0.520E+02 -.142E+01 -.101E+01 -.275E+01 -.946E-05 0.138E-04 -.450E-05
0.200E+02 -.379E+02 0.254E+02 -.223E+02 0.394E+02 -.260E+02 0.237E+01 -.164E+01 0.204E+00 0.131E-04 0.172E-04 0.183E-04
-.185E+02 -.234E+02 0.390E+02 0.200E+02 0.242E+02 -.416E+02 -.956E+00 -.928E+00 0.274E+01 -.116E-04 0.364E-04 -.102E-04
-.344E+02 -.288E+02 -.235E+02 0.362E+02 0.298E+02 0.259E+02 -.146E+01 -.983E+00 -.259E+01 -.439E-04 0.214E-04 -.727E-05
0.368E+02 -.963E+02 0.231E+02 -.388E+02 0.103E+03 -.254E+02 0.187E+01 -.729E+01 0.275E+01 0.711E-04 -.140E-03 0.629E-04
-----------------------------------------------------------------------------------------------
0.242E+02 -.321E+02 -.199E+02 -.284E-13 -.711E-13 -.995E-13 -.242E+02 0.321E+02 0.198E+02 0.651E-03 -.596E-03 0.194E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68766 2.28427 4.82181 0.177400 -0.103769 -0.088827
5.22242 4.75629 3.99656 0.029204 0.577399 -0.093882
3.32957 3.71139 6.61587 -0.262269 0.373877 0.597222
3.36094 6.13047 5.76738 -0.389604 0.060512 0.480063
3.32666 2.35712 5.71274 -0.378321 -0.414494 0.031858
5.89420 3.31149 4.38433 -0.343053 0.117156 -0.025782
2.76938 5.19806 7.01596 0.380931 0.230613 -0.710888
5.21408 6.43214 4.04826 -0.113399 -0.112337 -0.292030
3.31363 1.19703 6.64528 0.000509 -0.038874 -0.038028
2.13561 2.33030 4.81044 0.052487 0.031536 0.037252
6.54833 2.65076 3.24732 0.122267 0.058836 -0.408364
6.86985 3.42407 5.48664 0.110162 0.197876 0.257721
1.28578 5.26260 7.03351 -0.096108 -0.076863 0.101625
3.39645 5.64222 8.27782 -0.042902 -0.102609 0.233101
3.94963 7.24318 4.01283 0.095409 -0.151450 -0.447128
5.74296 6.86989 2.72007 0.515969 -0.122749 0.090738
5.94425 6.89851 5.25752 0.281906 0.022991 -0.177246
3.10947 7.02540 5.45624 -0.140587 -0.547651 0.452595
-----------------------------------------------------------------------------------
total drift: 0.004888 -0.003311 -0.019390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7995530167 eV
energy without entropy= -89.8251448836 energy(sigma->0) = -89.80808364
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.006 4.221
2 1.232 2.965 0.004 4.201
3 1.233 2.989 0.005 4.226
4 1.244 2.956 0.009 4.209
5 0.673 0.970 0.320 1.963
6 0.672 0.966 0.311 1.949
7 0.674 0.957 0.295 1.926
8 0.679 0.947 0.200 1.827
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.155 0.001 0.000 0.155
12 0.154 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.155 0.001 0.000 0.155
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.795
User time (sec): 160.823
System time (sec): 0.972
Elapsed time (sec): 162.274
Maximum memory used (kb): 893276.
Average memory used (kb): N/A
Minor page faults: 171535
Major page faults: 0
Voluntary context switches: 3567