./iterations/neb0_image04_iter45_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 22:34:16
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 0.229 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 0.661- 5 1.63 7 1.64
4 0.336 0.613 0.577- 18 0.98 7 1.66
5 0.333 0.236 0.571- 9 1.49 10 1.49 1 1.63 3 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 0.701- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.521 0.643 0.405- 17 1.49 16 1.49 15 1.50 2 1.68
9 0.331 0.120 0.664- 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 0.402- 8 1.50
16 0.574 0.687 0.272- 8 1.49
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)
0.468858320 0.228580460 0.482233420
0.522352110 0.475591240 0.399713820
0.332994770 0.371413110 0.661368370
0.335943280 0.613398590 0.576744160
0.332762570 0.235670000 0.571218050
0.589464230 0.331275910 0.438338600
0.277117100 0.519895860 0.701155810
0.521472820 0.643174850 0.404609640
0.331337520 0.119746170 0.664451400
0.213668420 0.233023760 0.481127290
0.654923140 0.264675300 0.325057840
0.686981980 0.342043590 0.548533970
0.128526630 0.526193280 0.703374660
0.339721890 0.564260740 0.827845480
0.394851000 0.724427790 0.401567180
0.573953830 0.686999630 0.272067220
0.594053690 0.689633880 0.525860790
0.311102810 0.702513810 0.545790310
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)
0.46885832 0.22858046 0.48223342
0.52235211 0.47559124 0.39971382
0.33299477 0.37141311 0.66136837
0.33594328 0.61339859 0.57674416
0.33276257 0.23567000 0.57121805
0.58946423 0.33127591 0.43833860
0.27711710 0.51989586 0.70115581
0.52147282 0.64317485 0.40460964
0.33133752 0.11974617 0.66445140
0.21366842 0.23302376 0.48112729
0.65492314 0.26467530 0.32505784
0.68698198 0.34204359 0.54853397
0.12852663 0.52619328 0.70337466
0.33972189 0.56426074 0.82784548
0.39485100 0.72442779 0.40156718
0.57395383 0.68699963 0.27206722
0.59405369 0.68963388 0.52586079
0.31110281 0.70251381 0.54579031
position of ions in cartesian coordinates (Angst):
4.68858320 2.28580460 4.82233420
5.22352110 4.75591240 3.99713820
3.32994770 3.71413110 6.61368370
3.35943280 6.13398590 5.76744160
3.32762570 2.35670000 5.71218050
5.89464230 3.31275910 4.38338600
2.77117100 5.19895860 7.01155810
5.21472820 6.43174850 4.04609640
3.31337520 1.19746170 6.64451400
2.13668420 2.33023760 4.81127290
6.54923140 2.64675300 3.25057840
6.86981980 3.42043590 5.48533970
1.28526630 5.26193280 7.03374660
3.39721890 5.64260740 8.27845480
3.94851000 7.24427790 4.01567180
5.73953830 6.86999630 2.72067220
5.94053690 6.89633880 5.25860790
3.11102810 7.02513810 5.45790310
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4066 (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) : 0.3715506E+03 (-0.1431750E+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 = 1069.52283539
-Hartree energ DENC = -2861.45112776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33334719
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01205608
eigenvalues EBANDS = -269.56723847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.55057826 eV
energy without entropy = 371.56263434 energy(sigma->0) = 371.55459695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3671004E+03 (-0.3551279E+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 = 1069.52283539
-Hartree energ DENC = -2861.45112776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33334719
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00481148
eigenvalues EBANDS = -636.68452120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.45016309 eV
energy without entropy = 4.44535161 energy(sigma->0) = 4.44855927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9947566E+02 (-0.9912351E+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 = 1069.52283539
-Hartree energ DENC = -2861.45112776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33334719
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02993279
eigenvalues EBANDS = -736.18529959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.02549399 eV
energy without entropy = -95.05542679 energy(sigma->0) = -95.03547159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4576770E+01 (-0.4559411E+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 = 1069.52283539
-Hartree energ DENC = -2861.45112776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33334719
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02889289
eigenvalues EBANDS = -740.76102963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.60226393 eV
energy without entropy = -99.63115682 energy(sigma->0) = -99.61189489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9170422E-01 (-0.9166084E-01)
number of electron 50.0000019 magnetization
augmentation part 2.6791173 magnetization
Broyden mixing:
rms(total) = 0.22296E+01 rms(broyden)= 0.22285E+01
rms(prec ) = 0.27388E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -2861.45112776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33334719
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02877635
eigenvalues EBANDS = -740.85261730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.69396815 eV
energy without entropy = -99.72274450 energy(sigma->0) = -99.70356026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8543902E+01 (-0.3013236E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1210776 magnetization
Broyden mixing:
rms(total) = 0.11625E+01 rms(broyden)= 0.11621E+01
rms(prec ) = 0.12992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
1.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -2964.54441789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98111205
PAW double counting = 3108.54365847 -3046.96084563
entropy T*S EENTRO = 0.03017924
eigenvalues EBANDS = -634.35773862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15006579 eV
energy without entropy = -91.18024503 energy(sigma->0) = -91.16012554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8611524E+00 (-0.1747894E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0322482 magnetization
Broyden mixing:
rms(total) = 0.48478E+00 rms(broyden)= 0.48471E+00
rms(prec ) = 0.59451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.1242 1.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -2991.67090543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07417427
PAW double counting = 4738.86277296 -4677.40995162
entropy T*S EENTRO = 0.03883215
eigenvalues EBANDS = -608.34182234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28891342 eV
energy without entropy = -90.32774557 energy(sigma->0) = -90.30185747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4045580E+00 (-0.5806348E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0561372 magnetization
Broyden mixing:
rms(total) = 0.16824E+00 rms(broyden)= 0.16821E+00
rms(prec ) = 0.23484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
2.1430 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3007.45674788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32491539
PAW double counting = 5473.89567961 -5412.44906177
entropy T*S EENTRO = 0.03386390
eigenvalues EBANDS = -593.39099120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88435538 eV
energy without entropy = -89.91821927 energy(sigma->0) = -89.89564334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9270381E-01 (-0.1238567E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0558964 magnetization
Broyden mixing:
rms(total) = 0.51322E-01 rms(broyden)= 0.51293E-01
rms(prec ) = 0.10085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
2.2490 1.1261 1.1261 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3023.19579932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28218409
PAW double counting = 5742.92414009 -5681.52985342
entropy T*S EENTRO = 0.03146339
eigenvalues EBANDS = -578.46177298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79165157 eV
energy without entropy = -89.82311496 energy(sigma->0) = -89.80213937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1048885E-01 (-0.3465673E-02)
number of electron 50.0000015 magnetization
augmentation part 2.0504776 magnetization
Broyden mixing:
rms(total) = 0.34873E-01 rms(broyden)= 0.34862E-01
rms(prec ) = 0.71481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
2.2462 1.5602 1.0135 1.0135 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3028.64050699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52319495
PAW double counting = 5772.23506834 -5710.84820348
entropy T*S EENTRO = 0.02965228
eigenvalues EBANDS = -573.23835440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78116272 eV
energy without entropy = -89.81081500 energy(sigma->0) = -89.79104681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1135225E-02 (-0.7644671E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0512219 magnetization
Broyden mixing:
rms(total) = 0.17500E-01 rms(broyden)= 0.17493E-01
rms(prec ) = 0.46639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
2.3845 2.3845 1.0798 1.0798 0.8432 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3032.39401934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61910992
PAW double counting = 5753.78569478 -5692.38101120
entropy T*S EENTRO = 0.02920895
eigenvalues EBANDS = -569.59699719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78002749 eV
energy without entropy = -89.80923644 energy(sigma->0) = -89.78976381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2040872E-02 (-0.4232000E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0515454 magnetization
Broyden mixing:
rms(total) = 0.13168E-01 rms(broyden)= 0.13164E-01
rms(prec ) = 0.28933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.7444 2.4789 1.1452 1.1452 0.8543 0.9474 0.9474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3036.58079951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72230841
PAW double counting = 5735.38582056 -5673.96399955
entropy T*S EENTRO = 0.02812706
eigenvalues EBANDS = -565.53151192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78206836 eV
energy without entropy = -89.81019543 energy(sigma->0) = -89.79144405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.3317394E-02 (-0.2955647E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0512409 magnetization
Broyden mixing:
rms(total) = 0.79848E-02 rms(broyden)= 0.79819E-02
rms(prec ) = 0.17670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
3.3717 2.5548 1.9424 1.0758 1.0758 0.8695 0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3038.52218309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74875938
PAW double counting = 5727.83773471 -5666.40781137
entropy T*S EENTRO = 0.02705582
eigenvalues EBANDS = -563.62692778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78538576 eV
energy without entropy = -89.81244157 energy(sigma->0) = -89.79440436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.5062472E-02 (-0.2232955E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0505807 magnetization
Broyden mixing:
rms(total) = 0.85547E-02 rms(broyden)= 0.85515E-02
rms(prec ) = 0.12633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6074
3.8964 2.6349 1.9975 1.1116 1.1116 0.9911 0.9911 0.8661 0.8661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3039.94535208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76188163
PAW double counting = 5729.64018299 -5668.20613572
entropy T*S EENTRO = 0.02639104
eigenvalues EBANDS = -562.22540266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79044823 eV
energy without entropy = -89.81683927 energy(sigma->0) = -89.79924524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1404865E-02 (-0.4653507E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0504130 magnetization
Broyden mixing:
rms(total) = 0.47019E-02 rms(broyden)= 0.47009E-02
rms(prec ) = 0.77312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
4.2785 2.6746 2.1317 1.0971 1.0971 1.1123 1.1123 0.8533 0.8533 0.7194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3040.27755958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76311015
PAW double counting = 5725.73311924 -5664.29877768
entropy T*S EENTRO = 0.02654588
eigenvalues EBANDS = -561.89627769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79185309 eV
energy without entropy = -89.81839898 energy(sigma->0) = -89.80070172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2296422E-02 (-0.7220885E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0506479 magnetization
Broyden mixing:
rms(total) = 0.35837E-02 rms(broyden)= 0.35801E-02
rms(prec ) = 0.54685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
5.3438 2.7220 2.3575 1.0905 1.0905 1.3355 0.9522 0.9522 0.9836 0.9836
0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3040.40822821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75969553
PAW double counting = 5726.78715402 -5665.35256627
entropy T*S EENTRO = 0.02672074
eigenvalues EBANDS = -561.76491191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79414952 eV
energy without entropy = -89.82087026 energy(sigma->0) = -89.80305643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.1079243E-02 (-0.1418427E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0506997 magnetization
Broyden mixing:
rms(total) = 0.24046E-02 rms(broyden)= 0.24037E-02
rms(prec ) = 0.35877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
5.7385 2.7189 2.3429 1.2293 1.2293 1.1515 1.1515 0.9489 0.9489 0.9127
0.8475 0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3040.47479988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75832717
PAW double counting = 5727.29707254 -5665.86265653
entropy T*S EENTRO = 0.02662588
eigenvalues EBANDS = -561.69778453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79522876 eV
energy without entropy = -89.82185464 energy(sigma->0) = -89.80410405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4934300E-03 (-0.1150109E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0507123 magnetization
Broyden mixing:
rms(total) = 0.12974E-02 rms(broyden)= 0.12959E-02
rms(prec ) = 0.21754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7868
6.5222 3.1470 2.4672 2.1137 1.0320 1.0320 1.1417 1.1417 0.9626 0.9626
0.8999 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3040.49419985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75688645
PAW double counting = 5727.33843963 -5665.90403627
entropy T*S EENTRO = 0.02655355
eigenvalues EBANDS = -561.67735230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79572219 eV
energy without entropy = -89.82227574 energy(sigma->0) = -89.80457337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.5838662E-03 (-0.8678447E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0506553 magnetization
Broyden mixing:
rms(total) = 0.89952E-03 rms(broyden)= 0.89883E-03
rms(prec ) = 0.12734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
6.8697 3.2921 2.5068 2.2572 1.0519 1.0519 1.1398 1.1398 0.8742 0.8742
0.9319 0.9319 0.9539 0.9539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3040.50846885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75501425
PAW double counting = 5727.25001086 -5665.81583154
entropy T*S EENTRO = 0.02660944
eigenvalues EBANDS = -561.66162680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79630606 eV
energy without entropy = -89.82291550 energy(sigma->0) = -89.80517587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1318773E-03 (-0.1203303E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0506381 magnetization
Broyden mixing:
rms(total) = 0.77034E-03 rms(broyden)= 0.77024E-03
rms(prec ) = 0.10468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
7.2858 3.8968 2.5172 2.5172 1.6132 0.9988 0.9988 1.3472 0.9688 0.9688
1.0492 1.0492 0.9871 0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3040.48986403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75410682
PAW double counting = 5727.29847648 -5665.86419034
entropy T*S EENTRO = 0.02660603
eigenvalues EBANDS = -561.67955948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79643793 eV
energy without entropy = -89.82304396 energy(sigma->0) = -89.80530661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.1352173E-03 (-0.2782993E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0506565 magnetization
Broyden mixing:
rms(total) = 0.37353E-03 rms(broyden)= 0.37292E-03
rms(prec ) = 0.50357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8438
7.5733 4.1334 2.5686 2.3387 1.8643 0.9912 0.9912 1.1383 1.1383 1.0956
1.0956 0.9497 0.9497 0.9126 0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3040.46249895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75339971
PAW double counting = 5727.43421909 -5665.99983858
entropy T*S EENTRO = 0.02657513
eigenvalues EBANDS = -561.70641613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79657315 eV
energy without entropy = -89.82314828 energy(sigma->0) = -89.80543153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1382252E-04 (-0.5449557E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0506634 magnetization
Broyden mixing:
rms(total) = 0.41782E-03 rms(broyden)= 0.41771E-03
rms(prec ) = 0.53358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
7.7487 4.3800 2.5350 2.5350 1.7384 1.2009 1.2009 1.0459 1.0459 0.9573
0.9573 1.1200 1.1200 1.1040 0.9220 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3040.46620518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75370608
PAW double counting = 5727.55269803 -5666.11841276
entropy T*S EENTRO = 0.02657130
eigenvalues EBANDS = -561.70293103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79658697 eV
energy without entropy = -89.82315828 energy(sigma->0) = -89.80544407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1274587E-04 (-0.1917703E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0506440 magnetization
Broyden mixing:
rms(total) = 0.13612E-03 rms(broyden)= 0.13594E-03
rms(prec ) = 0.19541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8781
7.8313 4.6427 2.6476 2.4111 1.8096 1.8096 1.3552 1.3552 1.0215 1.0215
1.1410 1.1410 0.9582 0.9582 0.9800 0.9274 0.8974 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3040.46822103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75372091
PAW double counting = 5727.45537530 -5666.02110645
entropy T*S EENTRO = 0.02658372
eigenvalues EBANDS = -561.70093875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79659972 eV
energy without entropy = -89.82318344 energy(sigma->0) = -89.80546096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.1504072E-04 (-0.4942260E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0506504 magnetization
Broyden mixing:
rms(total) = 0.32776E-03 rms(broyden)= 0.32756E-03
rms(prec ) = 0.41202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8604
7.8787 4.9103 2.8773 2.5473 2.0059 1.3505 1.3505 1.5801 1.0381 1.0381
1.0863 1.0863 0.9668 0.9668 1.1050 0.9138 0.9138 0.9146 0.8177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3040.47042415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75389522
PAW double counting = 5727.42306501 -5665.98880718
entropy T*S EENTRO = 0.02659376
eigenvalues EBANDS = -561.69892400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79661476 eV
energy without entropy = -89.82320852 energy(sigma->0) = -89.80547935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1609817E-05 (-0.7613047E-07)
number of electron 50.0000015 magnetization
augmentation part 2.0506504 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52283539
-Hartree energ DENC = -3040.47113566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75397145
PAW double counting = 5727.39525163 -5665.96102384
entropy T*S EENTRO = 0.02658382
eigenvalues EBANDS = -561.69825034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79661637 eV
energy without entropy = -89.82320019 energy(sigma->0) = -89.80547764
--------------------------------------------------------------------------------------------------------
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 -79.5773 2 -79.5305 3 -79.7491 4 -79.7509 5 -93.0287
6 -92.9799 7 -93.1800 8 -92.6491 9 -39.5709 10 -39.5737
11 -39.6368 12 -39.6298 13 -39.8616 14 -39.7586 15 -39.3849
16 -39.2611 17 -39.5478 18 -43.9824
E-fermi : -5.6660 XC(G=0): -2.6119 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3462 2.00000
2 -23.9629 2.00000
3 -23.6169 2.00000
4 -23.2370 2.00000
5 -14.2114 2.00000
6 -13.3903 2.00000
7 -12.7669 2.00000
8 -11.4693 2.00000
9 -10.5038 2.00000
10 -10.1013 2.00000
11 -9.4397 2.00000
12 -9.3919 2.00000
13 -8.8714 2.00000
14 -8.7934 2.00000
15 -8.3236 2.00000
16 -8.1660 2.00000
17 -7.9040 2.00000
18 -7.2526 2.00000
19 -7.1811 2.00000
20 -6.9345 2.00000
21 -6.8543 2.00000
22 -6.1994 2.00106
23 -6.1776 2.00178
24 -5.9297 2.06856
25 -5.8103 1.93407
26 -0.0034 0.00000
27 0.1837 0.00000
28 0.3607 0.00000
29 0.6761 0.00000
30 0.8865 0.00000
31 1.1545 0.00000
32 1.3481 0.00000
33 1.5044 0.00000
34 1.6084 0.00000
35 1.7340 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3466 2.00000
2 -23.9637 2.00000
3 -23.6173 2.00000
4 -23.2374 2.00000
5 -14.2117 2.00000
6 -13.3906 2.00000
7 -12.7673 2.00000
8 -11.4700 2.00000
9 -10.5025 2.00000
10 -10.1024 2.00000
11 -9.4421 2.00000
12 -9.3916 2.00000
13 -8.8705 2.00000
14 -8.7936 2.00000
15 -8.3240 2.00000
16 -8.1668 2.00000
17 -7.9052 2.00000
18 -7.2532 2.00000
19 -7.1826 2.00000
20 -6.9368 2.00000
21 -6.8552 2.00000
22 -6.1960 2.00116
23 -6.1787 2.00174
24 -5.9317 2.06806
25 -5.8133 1.94386
26 0.1400 0.00000
27 0.2226 0.00000
28 0.4123 0.00000
29 0.6242 0.00000
30 0.7725 0.00000
31 0.9684 0.00000
32 1.2136 0.00000
33 1.4486 0.00000
34 1.6531 0.00000
35 1.7383 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3466 2.00000
2 -23.9634 2.00000
3 -23.6174 2.00000
4 -23.2375 2.00000
5 -14.2109 2.00000
6 -13.3907 2.00000
7 -12.7692 2.00000
8 -11.4695 2.00000
9 -10.4995 2.00000
10 -10.1020 2.00000
11 -9.4411 2.00000
12 -9.3988 2.00000
13 -8.8702 2.00000
14 -8.7936 2.00000
15 -8.3244 2.00000
16 -8.1691 2.00000
17 -7.9043 2.00000
18 -7.2545 2.00000
19 -7.1764 2.00000
20 -6.9333 2.00000
21 -6.8519 2.00000
22 -6.2001 2.00105
23 -6.1764 2.00183
24 -5.9386 2.06608
25 -5.8047 1.91492
26 -0.0101 0.00000
27 0.2512 0.00000
28 0.3070 0.00000
29 0.6895 0.00000
30 0.9618 0.00000
31 1.0165 0.00000
32 1.1674 0.00000
33 1.5450 0.00000
34 1.5918 0.00000
35 1.6741 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3467 2.00000
2 -23.9634 2.00000
3 -23.6173 2.00000
4 -23.2375 2.00000
5 -14.2117 2.00000
6 -13.3904 2.00000
7 -12.7674 2.00000
8 -11.4700 2.00000
9 -10.5036 2.00000
10 -10.1019 2.00000
11 -9.4403 2.00000
12 -9.3921 2.00000
13 -8.8715 2.00000
14 -8.7947 2.00000
15 -8.3234 2.00000
16 -8.1673 2.00000
17 -7.9053 2.00000
18 -7.2527 2.00000
19 -7.1821 2.00000
20 -6.9352 2.00000
21 -6.8541 2.00000
22 -6.2000 2.00105
23 -6.1802 2.00168
24 -5.9286 2.06881
25 -5.8114 1.93773
26 0.0879 0.00000
27 0.1834 0.00000
28 0.4108 0.00000
29 0.6125 0.00000
30 0.8211 0.00000
31 1.1837 0.00000
32 1.3003 0.00000
33 1.4116 0.00000
34 1.5048 0.00000
35 1.7772 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3466 2.00000
2 -23.9636 2.00000
3 -23.6172 2.00000
4 -23.2374 2.00000
5 -14.2109 2.00000
6 -13.3907 2.00000
7 -12.7692 2.00000
8 -11.4697 2.00000
9 -10.4979 2.00000
10 -10.1026 2.00000
11 -9.4431 2.00000
12 -9.3981 2.00000
13 -8.8688 2.00000
14 -8.7932 2.00000
15 -8.3241 2.00000
16 -8.1694 2.00000
17 -7.9049 2.00000
18 -7.2540 2.00000
19 -7.1767 2.00000
20 -6.9350 2.00000
21 -6.8522 2.00000
22 -6.1958 2.00116
23 -6.1771 2.00180
24 -5.9402 2.06555
25 -5.8072 1.92375
26 0.0921 0.00000
27 0.2939 0.00000
28 0.3986 0.00000
29 0.5880 0.00000
30 0.7969 0.00000
31 1.1460 0.00000
32 1.1646 0.00000
33 1.3302 0.00000
34 1.4723 0.00000
35 1.6798 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3465 2.00000
2 -23.9635 2.00000
3 -23.6174 2.00000
4 -23.2375 2.00000
5 -14.2109 2.00000
6 -13.3906 2.00000
7 -12.7692 2.00000
8 -11.4696 2.00000
9 -10.4990 2.00000
10 -10.1021 2.00000
11 -9.4414 2.00000
12 -9.3986 2.00000
13 -8.8699 2.00000
14 -8.7943 2.00000
15 -8.3236 2.00000
16 -8.1700 2.00000
17 -7.9046 2.00000
18 -7.2538 2.00000
19 -7.1766 2.00000
20 -6.9335 2.00000
21 -6.8510 2.00000
22 -6.2001 2.00105
23 -6.1783 2.00175
24 -5.9370 2.06657
25 -5.8051 1.91646
26 0.0312 0.00000
27 0.2022 0.00000
28 0.4369 0.00000
29 0.7103 0.00000
30 0.8839 0.00000
31 1.0256 0.00000
32 1.2885 0.00000
33 1.3921 0.00000
34 1.5113 0.00000
35 1.5388 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3467 2.00000
2 -23.9635 2.00000
3 -23.6173 2.00000
4 -23.2375 2.00000
5 -14.2117 2.00000
6 -13.3905 2.00000
7 -12.7674 2.00000
8 -11.4701 2.00000
9 -10.5020 2.00000
10 -10.1025 2.00000
11 -9.4423 2.00000
12 -9.3915 2.00000
13 -8.8701 2.00000
14 -8.7943 2.00000
15 -8.3232 2.00000
16 -8.1678 2.00000
17 -7.9057 2.00000
18 -7.2524 2.00000
19 -7.1824 2.00000
20 -6.9367 2.00000
21 -6.8543 2.00000
22 -6.1957 2.00117
23 -6.1808 2.00166
24 -5.9302 2.06843
25 -5.8138 1.94536
26 0.1420 0.00000
27 0.2586 0.00000
28 0.5001 0.00000
29 0.6546 0.00000
30 0.8055 0.00000
31 0.9685 0.00000
32 1.1979 0.00000
33 1.3632 0.00000
34 1.5762 0.00000
35 1.6571 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3462 2.00000
2 -23.9631 2.00000
3 -23.6169 2.00000
4 -23.2371 2.00000
5 -14.2107 2.00000
6 -13.3904 2.00000
7 -12.7689 2.00000
8 -11.4695 2.00000
9 -10.4973 2.00000
10 -10.1023 2.00000
11 -9.4430 2.00000
12 -9.3978 2.00000
13 -8.8682 2.00000
14 -8.7937 2.00000
15 -8.3229 2.00000
16 -8.1700 2.00000
17 -7.9049 2.00000
18 -7.2528 2.00000
19 -7.1762 2.00000
20 -6.9343 2.00000
21 -6.8507 2.00000
22 -6.1951 2.00118
23 -6.1785 2.00174
24 -5.9383 2.06617
25 -5.8069 1.92275
26 0.1076 0.00000
27 0.2694 0.00000
28 0.4662 0.00000
29 0.6095 0.00000
30 0.9097 0.00000
31 1.1447 0.00000
32 1.2556 0.00000
33 1.3265 0.00000
34 1.3970 0.00000
35 1.6415 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
13.659 -16.734 -0.051 -0.023 0.010 0.064 0.029 -0.013
-16.734 20.532 0.065 0.030 -0.013 -0.082 -0.038 0.016
-0.051 0.065 -10.234 0.014 -0.039 12.639 -0.018 0.052
-0.023 0.030 0.014 -10.230 0.061 -0.018 12.633 -0.081
0.010 -0.013 -0.039 0.061 -10.314 0.052 -0.081 12.745
0.064 -0.082 12.639 -0.018 0.052 -15.527 0.024 -0.070
0.029 -0.038 -0.018 12.633 -0.081 0.024 -15.519 0.109
-0.013 0.016 0.052 -0.081 12.745 -0.070 0.109 -15.670
total augmentation occupancy for first ion, spin component: 1
3.019 0.577 0.180 0.081 -0.037 0.073 0.033 -0.015
0.577 0.143 0.165 0.075 -0.032 0.033 0.015 -0.007
0.180 0.165 2.293 -0.023 0.076 0.295 -0.018 0.053
0.081 0.075 -0.023 2.298 -0.125 -0.017 0.290 -0.084
-0.037 -0.032 0.076 -0.125 2.451 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 -0.018 0.290 -0.084 -0.005 0.043 -0.023
-0.015 -0.007 0.053 -0.084 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 -52.39993 1261.12778 -139.20712 -82.57674 -81.63354 -691.00504
Hartree 719.04084 1639.66221 681.76349 -48.43059 -46.62131 -490.51626
E(xc) -204.60979 -203.54481 -204.65761 -0.04770 -0.24709 -0.52754
Local -1255.89822 -3441.07374 -1138.32924 124.68638 120.99213 1168.30516
n-local 15.74596 15.46775 16.58412 -1.97065 1.03661 0.87525
augment 7.92989 5.92237 8.12817 0.62823 0.34408 0.41401
Kinetic 761.55048 710.68602 767.66172 9.29792 5.88831 10.56100
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1077126 -4.2193657 -0.5234180 1.5868492 -0.2408049 -1.8934249
in kB -1.7747520 -6.7601721 -0.8386085 2.5424139 -0.3858122 -3.0336025
external PRESSURE = -3.1245109 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 0.679E+02 0.505E+02 -.227E+03 -.774E+02 -.403E+01 0.207E+02 0.947E+01 -.395E-04 -.564E-03 0.363E-05
-.533E+02 -.409E+02 0.145E+03 0.404E+02 0.385E+02 -.154E+03 0.129E+02 0.304E+01 0.857E+01 0.293E-03 0.442E-03 0.336E-03
0.460E+02 0.638E+02 -.163E+03 -.343E+02 -.662E+02 0.173E+03 -.119E+02 0.266E+01 -.935E+01 0.499E-04 0.872E-04 0.223E-03
0.533E+02 -.137E+03 -.764E+01 -.330E+02 0.119E+03 -.399E+01 -.207E+02 0.184E+02 0.121E+02 0.313E-03 -.850E-04 0.622E-06
0.121E+03 0.146E+03 -.157E+02 -.123E+03 -.148E+03 0.157E+02 0.156E+01 0.183E+01 0.156E+00 0.420E-03 0.156E-03 -.482E-04
-.176E+03 0.568E+02 0.418E+02 0.180E+03 -.586E+02 -.416E+02 -.395E+01 0.184E+01 -.223E+00 0.220E-04 -.123E-02 0.420E-03
0.112E+03 -.613E+02 -.155E+03 -.114E+03 0.632E+02 0.157E+03 0.178E+01 -.160E+01 -.243E+01 0.275E-03 0.640E-04 -.351E-03
-.554E+02 -.140E+03 0.603E+02 0.576E+02 0.146E+03 -.617E+02 -.244E+01 -.653E+01 0.125E+01 -.178E-03 0.107E-02 0.143E-03
0.101E+02 0.418E+02 -.302E+02 -.101E+02 -.443E+02 0.322E+02 0.199E-01 0.246E+01 -.200E+01 0.529E-05 -.700E-05 -.162E-04
0.461E+02 0.169E+02 0.260E+02 -.485E+02 -.170E+02 -.278E+02 0.249E+01 0.652E-01 0.190E+01 0.316E-04 0.105E-05 0.214E-04
-.335E+02 0.238E+02 0.381E+02 0.351E+02 -.253E+02 -.411E+02 -.146E+01 0.155E+01 0.250E+01 -.942E-05 -.459E-04 0.151E-04
-.469E+02 0.466E+01 -.278E+02 0.491E+02 -.426E+01 0.304E+02 -.214E+01 -.186E+00 -.240E+01 0.111E-04 -.202E-04 0.288E-04
0.505E+02 -.772E+01 -.148E+02 -.537E+02 0.779E+01 0.149E+02 0.316E+01 -.148E+00 -.230E-01 0.127E-04 0.662E-05 0.204E-04
-.736E+01 -.181E+02 -.490E+02 0.870E+01 0.190E+02 0.519E+02 -.140E+01 -.997E+00 -.273E+01 -.928E-05 0.170E-04 -.119E-04
0.200E+02 -.379E+02 0.253E+02 -.222E+02 0.394E+02 -.260E+02 0.236E+01 -.164E+01 0.190E+00 0.141E-04 -.213E-05 0.453E-04
-.185E+02 -.234E+02 0.391E+02 0.200E+02 0.242E+02 -.418E+02 -.955E+00 -.940E+00 0.276E+01 -.259E-04 0.490E-04 -.245E-05
-.344E+02 -.288E+02 -.236E+02 0.362E+02 0.298E+02 0.260E+02 -.144E+01 -.979E+00 -.260E+01 -.638E-04 0.285E-04 0.116E-05
0.368E+02 -.969E+02 0.233E+02 -.389E+02 0.104E+03 -.257E+02 0.189E+01 -.742E+01 0.279E+01 0.136E-03 -.375E-03 0.147E-03
-----------------------------------------------------------------------------------------------
0.243E+02 -.321E+02 -.200E+02 0.000E+00 0.568E-13 0.391E-13 -.243E+02 0.321E+02 0.200E+02 0.126E-02 -.408E-03 0.975E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68858 2.28580 4.82233 0.172162 -0.120294 -0.095399
5.22352 4.75591 3.99714 0.013870 0.608966 -0.121653
3.32995 3.71413 6.61368 -0.233449 0.257202 0.543695
3.35943 6.13399 5.76744 -0.320777 -0.116700 0.509486
3.32763 2.35670 5.71218 -0.378829 -0.348489 0.062607
5.89464 3.31276 4.38339 -0.330702 0.067680 -0.001163
2.77117 5.19896 7.01156 0.311232 0.291456 -0.561460
5.21473 6.43175 4.04610 -0.180915 -0.084114 -0.211193
3.31338 1.19746 6.64451 0.004884 -0.046037 -0.026701
2.13668 2.33024 4.81127 0.041408 0.028171 0.025326
6.54923 2.64675 3.25058 0.125564 0.063591 -0.431056
6.86982 3.42044 5.48534 0.123200 0.210249 0.272463
1.28527 5.26193 7.03375 -0.059953 -0.076740 0.091651
3.39722 5.64261 8.27845 -0.064580 -0.119427 0.175112
3.94851 7.24428 4.01567 0.130276 -0.171435 -0.466755
5.73954 6.87000 2.72067 0.544124 -0.111778 0.037438
5.94054 6.89634 5.25861 0.297545 0.024780 -0.185975
3.11103 7.02514 5.45790 -0.195061 -0.357082 0.383577
-----------------------------------------------------------------------------------
total drift: 0.003644 -0.001913 -0.020148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7966163694 eV
energy without entropy= -89.8232001878 energy(sigma->0) = -89.80547764
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.966 0.004 4.202
3 1.233 2.989 0.005 4.226
4 1.243 2.960 0.009 4.213
5 0.673 0.970 0.320 1.962
6 0.673 0.968 0.312 1.952
7 0.673 0.958 0.298 1.929
8 0.679 0.948 0.200 1.828
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 0.155
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.155 0.001 0.000 0.155
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.149 0.006 0.000 0.156
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.318
User time (sec): 162.390
System time (sec): 0.928
Elapsed time (sec): 163.625
Maximum memory used (kb): 889036.
Average memory used (kb): N/A
Minor page faults: 160176
Major page faults: 0
Voluntary context switches: 3930