./iterations/neb0_image05_iter214_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 2024.09.30 06:28:53
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 0.474 0.247 0.491- 5 1.64 6 1.64
2 0.564 0.501 0.502- 6 1.65 8 1.65
3 0.278 0.364 0.637- 5 1.64 7 1.64
4 0.183 0.600 0.528- 18 0.97 7 1.66
5 0.327 0.228 0.561- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.604 0.345 0.469- 12 1.48 11 1.48 1 1.64 2 1.65
7 0.242 0.523 0.662- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.566 0.656 0.445- 17 1.48 16 1.49 15 1.50 2 1.65
9 0.338 0.119 0.661- 5 1.48
10 0.227 0.189 0.458- 5 1.49
11 0.646 0.336 0.327- 6 1.48
12 0.711 0.303 0.562- 6 1.48
13 0.135 0.523 0.767- 7 1.50
14 0.366 0.596 0.699- 7 1.49
15 0.485 0.736 0.542- 8 1.50
16 0.504 0.661 0.309- 8 1.49
17 0.706 0.706 0.437- 8 1.48
18 0.255 0.640 0.476- 4 0.97
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)
0.473835610 0.247008700 0.490506470
0.563578240 0.500711020 0.502092290
0.277670430 0.364317340 0.636643400
0.183465950 0.600009250 0.527631210
0.327273390 0.228048540 0.561014300
0.603611510 0.344584120 0.468506330
0.242092780 0.522583370 0.662482400
0.566390380 0.655618620 0.445033000
0.338003130 0.119158890 0.660714070
0.227109530 0.188569410 0.458157490
0.645551550 0.336178760 0.326545930
0.710982640 0.303047850 0.561717330
0.134667550 0.523081700 0.767027410
0.366199600 0.595666570 0.698881130
0.485062810 0.736091940 0.542498500
0.504136140 0.661402300 0.309250240
0.705664110 0.706046900 0.436664330
0.254790640 0.640392700 0.475692350
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)
0.47383561 0.24700870 0.49050647
0.56357824 0.50071102 0.50209229
0.27767043 0.36431734 0.63664340
0.18346595 0.60000925 0.52763121
0.32727339 0.22804854 0.56101430
0.60361151 0.34458412 0.46850633
0.24209278 0.52258337 0.66248240
0.56639038 0.65561862 0.44503300
0.33800313 0.11915889 0.66071407
0.22710953 0.18856941 0.45815749
0.64555155 0.33617876 0.32654593
0.71098264 0.30304785 0.56171733
0.13466755 0.52308170 0.76702741
0.36619960 0.59566657 0.69888113
0.48506281 0.73609194 0.54249850
0.50413614 0.66140230 0.30925024
0.70566411 0.70604690 0.43666433
0.25479064 0.64039270 0.47569235
position of ions in cartesian coordinates (Angst):
4.73835610 2.47008700 4.90506470
5.63578240 5.00711020 5.02092290
2.77670430 3.64317340 6.36643400
1.83465950 6.00009250 5.27631210
3.27273390 2.28048540 5.61014300
6.03611510 3.44584120 4.68506330
2.42092780 5.22583370 6.62482400
5.66390380 6.55618620 4.45033000
3.38003130 1.19158890 6.60714070
2.27109530 1.88569410 4.58157490
6.45551550 3.36178760 3.26545930
7.10982640 3.03047850 5.61717330
1.34667550 5.23081700 7.67027410
3.66199600 5.95666570 6.98881130
4.85062810 7.36091940 5.42498500
5.04136140 6.61402300 3.09250240
7.05664110 7.06046900 4.36664330
2.54790640 6.40392700 4.75692350
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3684774E+03 (-0.1430490E+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 = 934.62210906
-Hartree energ DENC = -2728.79976658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97113947
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00474913
eigenvalues EBANDS = -270.03610480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.47744599 eV
energy without entropy = 368.48219513 energy(sigma->0) = 368.47902904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3650312E+03 (-0.3518987E+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 = 934.62210906
-Hartree energ DENC = -2728.79976658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97113947
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00782296
eigenvalues EBANDS = -635.07989977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44622312 eV
energy without entropy = 3.43840016 energy(sigma->0) = 3.44361546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9894650E+02 (-0.9861274E+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 = 934.62210906
-Hartree energ DENC = -2728.79976658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97113947
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01757307
eigenvalues EBANDS = -734.03615019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50027719 eV
energy without entropy = -95.51785026 energy(sigma->0) = -95.50613488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4565719E+01 (-0.4556654E+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 = 934.62210906
-Hartree energ DENC = -2728.79976658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97113947
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02406957
eigenvalues EBANDS = -738.60836606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.06599656 eV
energy without entropy = -100.09006613 energy(sigma->0) = -100.07401975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9031907E-01 (-0.9027960E-01)
number of electron 49.9999949 magnetization
augmentation part 2.6671625 magnetization
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22185E+01
rms(prec ) = 0.27282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2728.79976658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97113947
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02378292
eigenvalues EBANDS = -738.69839848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15631563 eV
energy without entropy = -100.18009855 energy(sigma->0) = -100.16424327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8568524E+01 (-0.3084408E+01)
number of electron 49.9999955 magnetization
augmentation part 2.1029013 magnetization
Broyden mixing:
rms(total) = 0.11673E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2831.15287567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70702556
PAW double counting = 3103.81850377 -3042.22209442
entropy T*S EENTRO = 0.02484683
eigenvalues EBANDS = -633.02045843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58779211 eV
energy without entropy = -91.61263893 energy(sigma->0) = -91.59607438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8236987E+00 (-0.1736787E+00)
number of electron 49.9999956 magnetization
augmentation part 2.0204842 magnetization
Broyden mixing:
rms(total) = 0.48180E+00 rms(broyden)= 0.48174E+00
rms(prec ) = 0.58711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
1.1279 1.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2856.99445641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77476805
PAW double counting = 4715.40638000 -4653.90853256
entropy T*S EENTRO = 0.02096926
eigenvalues EBANDS = -608.32048201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76409342 eV
energy without entropy = -90.78506268 energy(sigma->0) = -90.77108318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3758097E+00 (-0.5422769E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0425919 magnetization
Broyden mixing:
rms(total) = 0.16402E+00 rms(broyden)= 0.16401E+00
rms(prec ) = 0.22452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2056 1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2872.39835823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02952661
PAW double counting = 5447.08557167 -5385.59984057
entropy T*S EENTRO = 0.01714624
eigenvalues EBANDS = -593.77958974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38828376 eV
energy without entropy = -90.40543000 energy(sigma->0) = -90.39399918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8306903E-01 (-0.1320879E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0456381 magnetization
Broyden mixing:
rms(total) = 0.43375E-01 rms(broyden)= 0.43353E-01
rms(prec ) = 0.85846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
2.3661 1.1059 1.1059 1.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2888.20888945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03659165
PAW double counting = 5757.02631111 -5695.60125179
entropy T*S EENTRO = 0.01639057
eigenvalues EBANDS = -578.83162708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30521473 eV
energy without entropy = -90.32160530 energy(sigma->0) = -90.31067826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.6545210E-02 (-0.4502334E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0347326 magnetization
Broyden mixing:
rms(total) = 0.31560E-01 rms(broyden)= 0.31543E-01
rms(prec ) = 0.54633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
2.2850 2.2850 0.9353 1.1368 1.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2896.95347338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39652923
PAW double counting = 5790.31911148 -5728.90850495
entropy T*S EENTRO = 0.01692819
eigenvalues EBANDS = -570.42652035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29866952 eV
energy without entropy = -90.31559771 energy(sigma->0) = -90.30431225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3222726E-02 (-0.7271843E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0376763 magnetization
Broyden mixing:
rms(total) = 0.13007E-01 rms(broyden)= 0.13004E-01
rms(prec ) = 0.32841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
2.6524 1.9857 1.0175 1.1860 1.2356 1.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2897.93006631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34260923
PAW double counting = 5737.69216219 -5676.24693602
entropy T*S EENTRO = 0.01734387
eigenvalues EBANDS = -569.43426546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30189225 eV
energy without entropy = -90.31923612 energy(sigma->0) = -90.30767354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2622269E-02 (-0.6471691E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0412805 magnetization
Broyden mixing:
rms(total) = 0.12393E-01 rms(broyden)= 0.12384E-01
rms(prec ) = 0.23800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
2.6972 2.5314 0.9533 1.1231 1.1231 1.1036 1.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2900.54602506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42215449
PAW double counting = 5738.09258564 -5676.63723458
entropy T*S EENTRO = 0.01760841
eigenvalues EBANDS = -566.91086368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30451452 eV
energy without entropy = -90.32212293 energy(sigma->0) = -90.31038399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2656273E-02 (-0.1679046E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0397295 magnetization
Broyden mixing:
rms(total) = 0.76974E-02 rms(broyden)= 0.76951E-02
rms(prec ) = 0.15345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
3.4451 2.5888 1.9920 0.9248 1.0781 1.0781 1.1034 1.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2901.66827986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41671408
PAW double counting = 5719.46419584 -5658.00581188
entropy T*S EENTRO = 0.01825606
eigenvalues EBANDS = -565.78950530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30717079 eV
energy without entropy = -90.32542685 energy(sigma->0) = -90.31325615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3327752E-02 (-0.1345904E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0386613 magnetization
Broyden mixing:
rms(total) = 0.58202E-02 rms(broyden)= 0.58168E-02
rms(prec ) = 0.94165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
4.3323 2.4500 2.4500 1.0163 1.0163 1.1301 1.1301 0.9871 0.8186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.22808179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45032005
PAW double counting = 5728.03734852 -5666.57879860
entropy T*S EENTRO = 0.01912232
eigenvalues EBANDS = -564.26766930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31049854 eV
energy without entropy = -90.32962087 energy(sigma->0) = -90.31687265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2008850E-02 (-0.3609180E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0379465 magnetization
Broyden mixing:
rms(total) = 0.38140E-02 rms(broyden)= 0.38121E-02
rms(prec ) = 0.64016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8162
5.4388 2.7238 2.2896 1.5919 1.0838 1.0838 1.0806 1.0806 0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.68925167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46114889
PAW double counting = 5731.84945697 -5670.39297879
entropy T*S EENTRO = 0.01965520
eigenvalues EBANDS = -563.81779823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31250739 eV
energy without entropy = -90.33216260 energy(sigma->0) = -90.31905913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2005925E-02 (-0.7386575E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0395906 magnetization
Broyden mixing:
rms(total) = 0.38161E-02 rms(broyden)= 0.38112E-02
rms(prec ) = 0.55974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8474
5.9480 3.0357 2.4734 1.7691 1.0023 1.0023 1.1364 1.1364 1.0696 0.9509
0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.61093066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44275419
PAW double counting = 5726.52507650 -5665.06472696
entropy T*S EENTRO = 0.02045995
eigenvalues EBANDS = -563.88440659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31451332 eV
energy without entropy = -90.33497327 energy(sigma->0) = -90.32133330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5876686E-03 (-0.1957527E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0396061 magnetization
Broyden mixing:
rms(total) = 0.28801E-02 rms(broyden)= 0.28776E-02
rms(prec ) = 0.43295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
6.0683 2.9896 2.4540 1.8146 0.9743 0.9743 1.1215 1.1215 0.9874 0.9874
0.8365 0.4750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.68071955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44326315
PAW double counting = 5728.98423064 -5667.52425305
entropy T*S EENTRO = 0.02114787
eigenvalues EBANDS = -563.81603030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31510099 eV
energy without entropy = -90.33624885 energy(sigma->0) = -90.32215027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6745103E-04 (-0.5339767E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0393110 magnetization
Broyden mixing:
rms(total) = 0.20560E-02 rms(broyden)= 0.20554E-02
rms(prec ) = 0.35421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6758
6.0716 3.0253 2.4834 1.8455 1.0109 1.0109 1.1176 1.1176 0.9990 0.9990
0.8856 0.6094 0.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.69376975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44404072
PAW double counting = 5729.63698995 -5668.17738792
entropy T*S EENTRO = 0.02129352
eigenvalues EBANDS = -563.80359521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31516844 eV
energy without entropy = -90.33646196 energy(sigma->0) = -90.32226628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1078983E-03 (-0.1075155E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0391838 magnetization
Broyden mixing:
rms(total) = 0.15836E-02 rms(broyden)= 0.15829E-02
rms(prec ) = 0.32047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
6.2268 3.0941 2.4873 1.8470 0.9257 0.9257 1.0245 1.0245 1.1335 1.1335
1.0790 0.9870 0.8474 0.6354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.70681572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44459488
PAW double counting = 5730.30146278 -5668.84217171
entropy T*S EENTRO = 0.02156956
eigenvalues EBANDS = -563.79117637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31527634 eV
energy without entropy = -90.33684589 energy(sigma->0) = -90.32246619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.9353415E-04 (-0.1647308E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0390919 magnetization
Broyden mixing:
rms(total) = 0.14630E-02 rms(broyden)= 0.14616E-02
rms(prec ) = 0.31765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
6.3568 3.1561 1.6053 2.5167 1.8595 1.0915 1.0915 0.8838 0.8838 1.1455
1.1455 1.1259 0.9955 0.8235 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.70044245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44397944
PAW double counting = 5730.34349540 -5668.88416639
entropy T*S EENTRO = 0.02198593
eigenvalues EBANDS = -563.79748206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31536987 eV
energy without entropy = -90.33735580 energy(sigma->0) = -90.32269851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) : 0.2569017E-04 (-0.7014920E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0390322 magnetization
Broyden mixing:
rms(total) = 0.13725E-02 rms(broyden)= 0.13716E-02
rms(prec ) = 0.29117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0369
6.3122 6.8562 3.6468 2.5990 2.0602 1.5805 0.8927 0.8927 1.0910 1.0910
1.1344 1.1344 0.9505 0.7755 0.7755 0.7983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.72870320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44551659
PAW double counting = 5730.75879235 -5669.29996002
entropy T*S EENTRO = 0.02152096
eigenvalues EBANDS = -563.76977111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31534418 eV
energy without entropy = -90.33686514 energy(sigma->0) = -90.32251783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 941
total energy-change (2. order) :-0.1383230E-03 (-0.3829978E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0385887 magnetization
Broyden mixing:
rms(total) = 0.30501E-02 rms(broyden)= 0.30328E-02
rms(prec ) = 0.40342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0239
7.7479 6.8824 3.6216 2.5846 2.1179 1.5588 1.0850 1.0850 1.1333 1.1333
0.8891 0.8891 0.9457 0.8020 0.8020 0.5877 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.78219600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44838959
PAW double counting = 5730.99053666 -5669.53317626
entropy T*S EENTRO = 0.01906614
eigenvalues EBANDS = -563.71536289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31548250 eV
energy without entropy = -90.33454865 energy(sigma->0) = -90.32183788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5365537E-04 (-0.3095319E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0387386 magnetization
Broyden mixing:
rms(total) = 0.37787E-02 rms(broyden)= 0.37756E-02
rms(prec ) = 0.48964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1094
10.5815 6.9719 3.6457 2.6005 2.1846 1.5831 1.0708 1.0708 1.1220 1.1220
0.8701 0.8701 0.9347 0.8294 0.8294 0.6813 0.5005 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.72849807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44586478
PAW double counting = 5730.06693590 -5668.60870381
entropy T*S EENTRO = 0.01836983
eigenvalues EBANDS = -563.76676504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31553616 eV
energy without entropy = -90.33390599 energy(sigma->0) = -90.32165944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3228415E-04 (-0.4043322E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0387926 magnetization
Broyden mixing:
rms(total) = 0.34127E-02 rms(broyden)= 0.34093E-02
rms(prec ) = 0.44624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
9.6843 6.9711 3.6300 2.5940 2.1885 1.5689 1.0738 1.0738 1.1233 1.1233
0.8814 0.8814 0.9325 0.8377 0.8377 0.6748 0.5423 0.5423 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.71767144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44589164
PAW double counting = 5730.17566108 -5668.71739096
entropy T*S EENTRO = 0.01735772
eigenvalues EBANDS = -563.77667674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31556844 eV
energy without entropy = -90.33292616 energy(sigma->0) = -90.32135435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6967023E-05 (-0.4639295E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0387926 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 934.62210906
-Hartree energ DENC = -2903.71770069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44587309
PAW double counting = 5730.16903600 -5668.71076073
entropy T*S EENTRO = 0.01738028
eigenvalues EBANDS = -563.77666361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31557541 eV
energy without entropy = -90.33295568 energy(sigma->0) = -90.32136883
--------------------------------------------------------------------------------------------------------
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 -79.7481 2 -79.7633 3 -79.6013 4 -79.5452 5 -93.0633
6 -93.1799 7 -92.9036 8 -92.9351 9 -39.5738 10 -39.5623
11 -39.7608 12 -39.7396 13 -39.5168 14 -39.5014 15 -39.9009
16 -39.9173 17 -39.9363 18 -43.8997
E-fermi : -5.7361 XC(G=0): -2.6132 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2186 2.00000
2 -24.0225 2.00000
3 -23.6790 2.00000
4 -23.3518 2.00000
5 -14.1019 2.00000
6 -13.4403 2.00000
7 -12.4961 2.00000
8 -11.5248 2.00000
9 -10.6028 2.00000
10 -9.7506 2.00000
11 -9.6821 2.00000
12 -9.2820 2.00000
13 -8.8943 2.00000
14 -8.7805 2.00000
15 -8.4470 2.00000
16 -8.0749 2.00000
17 -7.8775 2.00000
18 -7.8218 2.00000
19 -7.2331 2.00000
20 -6.9381 2.00000
21 -6.7237 2.00000
22 -6.5976 2.00000
23 -6.3180 2.00031
24 -6.1212 2.02019
25 -5.8955 1.97853
26 -0.1522 0.00000
27 0.1185 0.00000
28 0.3668 0.00000
29 0.6184 0.00000
30 0.7246 0.00000
31 1.3329 0.00000
32 1.4139 0.00000
33 1.5619 0.00000
34 1.6150 0.00000
35 1.8729 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0229 2.00000
3 -23.6794 2.00000
4 -23.3523 2.00000
5 -14.1020 2.00000
6 -13.4407 2.00000
7 -12.4967 2.00000
8 -11.5245 2.00000
9 -10.6038 2.00000
10 -9.7497 2.00000
11 -9.6813 2.00000
12 -9.2826 2.00000
13 -8.8979 2.00000
14 -8.7812 2.00000
15 -8.4479 2.00000
16 -8.0781 2.00000
17 -7.8748 2.00000
18 -7.8193 2.00000
19 -7.2357 2.00000
20 -6.9405 2.00000
21 -6.7253 2.00000
22 -6.5982 2.00000
23 -6.3184 2.00030
24 -6.1214 2.02011
25 -5.8982 1.98534
26 -0.0709 0.00000
27 0.3107 0.00000
28 0.3503 0.00000
29 0.5693 0.00000
30 0.8301 0.00000
31 0.9837 0.00000
32 1.2316 0.00000
33 1.4505 0.00000
34 1.6321 0.00000
35 1.7157 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0231 2.00000
3 -23.6796 2.00000
4 -23.3522 2.00000
5 -14.1016 2.00000
6 -13.4408 2.00000
7 -12.4976 2.00000
8 -11.5252 2.00000
9 -10.5991 2.00000
10 -9.7504 2.00000
11 -9.6886 2.00000
12 -9.2817 2.00000
13 -8.8914 2.00000
14 -8.7812 2.00000
15 -8.4498 2.00000
16 -8.0828 2.00000
17 -7.8738 2.00000
18 -7.8221 2.00000
19 -7.2337 2.00000
20 -6.9349 2.00000
21 -6.7263 2.00000
22 -6.5979 2.00000
23 -6.3203 2.00029
24 -6.1196 2.02066
25 -5.8937 1.97379
26 -0.1159 0.00000
27 0.1579 0.00000
28 0.5694 0.00000
29 0.6002 0.00000
30 0.6302 0.00000
31 1.0688 0.00000
32 1.3505 0.00000
33 1.4318 0.00000
34 1.5396 0.00000
35 1.8079 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2191 2.00000
2 -24.0230 2.00000
3 -23.6796 2.00000
4 -23.3522 2.00000
5 -14.1021 2.00000
6 -13.4405 2.00000
7 -12.4965 2.00000
8 -11.5254 2.00000
9 -10.6030 2.00000
10 -9.7511 2.00000
11 -9.6825 2.00000
12 -9.2826 2.00000
13 -8.8948 2.00000
14 -8.7810 2.00000
15 -8.4476 2.00000
16 -8.0755 2.00000
17 -7.8783 2.00000
18 -7.8223 2.00000
19 -7.2335 2.00000
20 -6.9392 2.00000
21 -6.7241 2.00000
22 -6.5982 2.00000
23 -6.3190 2.00030
24 -6.1216 2.02007
25 -5.8966 1.98131
26 -0.1558 0.00000
27 0.1370 0.00000
28 0.5382 0.00000
29 0.6532 0.00000
30 0.7650 0.00000
31 0.9498 0.00000
32 1.3859 0.00000
33 1.5257 0.00000
34 1.6777 0.00000
35 1.7009 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2189 2.00000
2 -24.0230 2.00000
3 -23.6796 2.00000
4 -23.3523 2.00000
5 -14.1015 2.00000
6 -13.4409 2.00000
7 -12.4979 2.00000
8 -11.5242 2.00000
9 -10.5996 2.00000
10 -9.7491 2.00000
11 -9.6875 2.00000
12 -9.2818 2.00000
13 -8.8944 2.00000
14 -8.7814 2.00000
15 -8.4500 2.00000
16 -8.0856 2.00000
17 -7.8703 2.00000
18 -7.8193 2.00000
19 -7.2357 2.00000
20 -6.9362 2.00000
21 -6.7274 2.00000
22 -6.5978 2.00000
23 -6.3202 2.00029
24 -6.1190 2.02087
25 -5.8954 1.97848
26 -0.0202 0.00000
27 0.2856 0.00000
28 0.4640 0.00000
29 0.6645 0.00000
30 0.7659 0.00000
31 1.0110 0.00000
32 1.2140 0.00000
33 1.3053 0.00000
34 1.4602 0.00000
35 1.4935 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0229 2.00000
3 -23.6796 2.00000
4 -23.3522 2.00000
5 -14.1015 2.00000
6 -13.4408 2.00000
7 -12.4976 2.00000
8 -11.5253 2.00000
9 -10.5989 2.00000
10 -9.7505 2.00000
11 -9.6885 2.00000
12 -9.2818 2.00000
13 -8.8913 2.00000
14 -8.7810 2.00000
15 -8.4499 2.00000
16 -8.0827 2.00000
17 -7.8738 2.00000
18 -7.8222 2.00000
19 -7.2335 2.00000
20 -6.9352 2.00000
21 -6.7260 2.00000
22 -6.5979 2.00000
23 -6.3206 2.00029
24 -6.1192 2.02079
25 -5.8937 1.97395
26 -0.1186 0.00000
27 0.1552 0.00000
28 0.5764 0.00000
29 0.7504 0.00000
30 0.8555 0.00000
31 1.0263 0.00000
32 1.1005 0.00000
33 1.3394 0.00000
34 1.4462 0.00000
35 1.6053 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0230 2.00000
3 -23.6794 2.00000
4 -23.3524 2.00000
5 -14.1020 2.00000
6 -13.4406 2.00000
7 -12.4967 2.00000
8 -11.5245 2.00000
9 -10.6037 2.00000
10 -9.7497 2.00000
11 -9.6815 2.00000
12 -9.2827 2.00000
13 -8.8978 2.00000
14 -8.7812 2.00000
15 -8.4479 2.00000
16 -8.0781 2.00000
17 -7.8746 2.00000
18 -7.8193 2.00000
19 -7.2353 2.00000
20 -6.9409 2.00000
21 -6.7251 2.00000
22 -6.5981 2.00000
23 -6.3192 2.00030
24 -6.1207 2.02033
25 -5.8980 1.98484
26 -0.0722 0.00000
27 0.2675 0.00000
28 0.4930 0.00000
29 0.6128 0.00000
30 0.9330 0.00000
31 1.0179 0.00000
32 1.1184 0.00000
33 1.3429 0.00000
34 1.5300 0.00000
35 1.6573 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2187 2.00000
2 -24.0224 2.00000
3 -23.6791 2.00000
4 -23.3519 2.00000
5 -14.1014 2.00000
6 -13.4407 2.00000
7 -12.4977 2.00000
8 -11.5238 2.00000
9 -10.5992 2.00000
10 -9.7489 2.00000
11 -9.6872 2.00000
12 -9.2816 2.00000
13 -8.8942 2.00000
14 -8.7809 2.00000
15 -8.4498 2.00000
16 -8.0852 2.00000
17 -7.8698 2.00000
18 -7.8187 2.00000
19 -7.2348 2.00000
20 -6.9360 2.00000
21 -6.7264 2.00000
22 -6.5970 2.00000
23 -6.3201 2.00029
24 -6.1179 2.02122
25 -5.8949 1.97717
26 -0.0181 0.00000
27 0.2539 0.00000
28 0.4958 0.00000
29 0.7955 0.00000
30 0.9288 0.00000
31 1.0663 0.00000
32 1.1211 0.00000
33 1.2523 0.00000
34 1.2970 0.00000
35 1.6087 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
13.689 -16.774 -0.038 -0.023 0.008 0.047 0.029 -0.010
-16.774 20.583 0.048 0.029 -0.010 -0.061 -0.037 0.012
-0.038 0.048 -10.268 0.010 -0.053 12.686 -0.014 0.070
-0.023 0.029 0.010 -10.248 0.046 -0.014 12.659 -0.062
0.008 -0.010 -0.053 0.046 -10.364 0.070 -0.062 12.814
0.047 -0.061 12.686 -0.014 0.070 -15.593 0.018 -0.094
0.029 -0.037 -0.014 12.659 -0.062 0.018 -15.557 0.083
-0.010 0.012 0.070 -0.062 12.814 -0.094 0.083 -15.765
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.133 0.081 -0.029 0.054 0.033 -0.012
0.579 0.141 0.123 0.074 -0.025 0.024 0.015 -0.005
0.133 0.123 2.288 -0.027 0.107 0.293 -0.015 0.072
0.081 0.074 -0.027 2.265 -0.090 -0.015 0.268 -0.063
-0.029 -0.025 0.107 -0.090 2.485 0.072 -0.063 0.424
0.054 0.024 0.293 -0.015 0.072 0.042 -0.005 0.021
0.033 0.015 -0.015 0.268 -0.063 -0.005 0.037 -0.017
-0.012 -0.005 0.072 -0.063 0.424 0.021 -0.017 0.080
------------------------ 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 603.32100 1025.98272 -694.68365 -47.43753 -90.48356 -423.26553
Hartree 1274.11922 1450.51064 178.91100 -43.15330 -49.56163 -285.92994
E(xc) -204.16995 -203.54642 -204.50400 0.02236 -0.10231 -0.37814
Local -2455.87702 -3032.34538 -76.04650 94.58323 132.80669 691.99326
n-local 17.05970 16.17486 16.81874 0.93466 -1.31705 -0.33714
augment 7.17095 6.68554 7.76974 -0.37688 0.55873 0.85775
Kinetic 748.24568 725.88200 761.60799 -4.44078 7.76551 17.24974
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5973692 -3.1229821 -2.5936222 0.1317598 -0.3336010 0.1900019
in kB -4.1614461 -5.0035711 -4.1554427 0.2111026 -0.5344880 0.3044167
external PRESSURE = -4.4401533 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
-----------------------------------------------------------------------------------------------
-.527E+02 0.175E+03 0.781E+02 0.559E+02 -.190E+03 -.875E+02 -.308E+01 0.155E+02 0.923E+01 -.102E-01 -.794E-02 -.500E-02
-.853E+02 -.712E+02 -.299E+02 0.773E+02 0.712E+02 0.479E+02 0.803E+01 -.436E-01 -.181E+02 0.261E-03 -.282E-01 0.119E-02
0.916E+02 0.665E+02 -.127E+03 -.950E+02 -.701E+02 0.137E+03 0.339E+01 0.362E+01 -.104E+02 0.167E-01 -.310E-01 -.162E-01
0.167E+03 -.113E+03 0.801E+02 -.207E+03 0.112E+03 -.842E+02 0.400E+02 0.112E+01 0.420E+01 0.186E-01 0.128E-02 -.984E-02
0.846E+02 0.155E+03 -.401E+01 -.868E+02 -.158E+03 0.426E+01 0.183E+01 0.340E+01 -.119E+00 0.212E-01 -.148E-01 -.185E-01
-.157E+03 0.640E+02 0.559E+02 0.160E+03 -.647E+02 -.572E+02 -.351E+01 0.830E+00 0.128E+01 -.220E-01 -.118E-01 0.439E-02
0.417E+02 -.732E+02 -.144E+03 -.408E+02 0.764E+02 0.146E+03 -.108E+01 -.322E+01 -.182E+01 0.502E-02 -.107E-01 -.300E-02
-.433E+02 -.144E+03 0.603E+02 0.434E+02 0.147E+03 -.614E+02 -.299E+00 -.266E+01 0.134E+01 0.116E-02 -.119E-01 0.579E-03
0.428E+01 0.413E+02 -.319E+02 -.400E+01 -.437E+02 0.342E+02 -.216E+00 0.238E+01 -.215E+01 0.121E-02 0.261E-02 -.359E-02
0.356E+02 0.260E+02 0.309E+02 -.377E+02 -.267E+02 -.332E+02 0.215E+01 0.858E+00 0.216E+01 0.515E-02 0.283E-03 0.160E-02
-.251E+02 0.107E+02 0.479E+02 0.261E+02 -.109E+02 -.511E+02 -.901E+00 0.184E+00 0.306E+01 -.258E-02 -.133E-02 0.243E-02
-.423E+02 0.189E+02 -.230E+02 0.448E+02 -.198E+02 0.251E+02 -.234E+01 0.898E+00 -.203E+01 -.407E-02 -.131E-03 -.136E-02
0.331E+02 -.716E+01 -.419E+02 -.351E+02 0.725E+01 0.439E+02 0.224E+01 0.110E-01 -.219E+01 -.195E-02 -.177E-02 0.244E-02
-.222E+02 -.301E+02 -.356E+02 0.249E+02 0.315E+02 0.366E+02 -.265E+01 -.157E+01 -.739E+00 0.396E-02 0.483E-03 -.175E-03
0.448E+01 -.368E+02 -.174E+02 -.597E+01 0.384E+02 0.192E+02 0.162E+01 -.162E+01 -.203E+01 0.476E-03 0.811E-03 -.591E-03
0.704E+01 -.167E+02 0.437E+02 -.833E+01 0.169E+02 -.465E+02 0.125E+01 -.122E+00 0.281E+01 0.305E-03 -.122E-02 -.168E-04
-.357E+02 -.246E+02 0.809E+01 0.388E+02 0.257E+02 -.825E+01 -.299E+01 -.107E+01 0.180E+00 -.216E-03 -.904E-03 -.608E-03
-.435E+02 -.543E+02 0.607E+02 0.494E+02 0.580E+02 -.654E+02 -.591E+01 -.355E+01 0.459E+01 0.642E-02 0.239E-02 -.521E-02
-----------------------------------------------------------------------------------------------
-.376E+02 -.148E+02 0.108E+02 -.192E-12 0.355E-13 0.995E-13 0.376E+02 0.149E+02 -.107E+02 0.394E-01 -.114E+00 -.515E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73836 2.47009 4.90506 0.116927 0.095537 -0.130509
5.63578 5.00711 5.02092 0.041642 -0.040135 -0.051196
2.77670 3.64317 6.36643 0.016323 -0.066976 -0.042827
1.83466 6.00009 5.27631 -0.047354 -0.192384 0.115696
3.27273 2.28049 5.61014 -0.320162 -0.015623 0.119940
6.03612 3.44584 4.68506 -0.060799 0.118848 0.027192
2.42093 5.22583 6.62482 -0.165981 -0.034280 0.117171
5.66390 6.55619 4.45033 -0.144243 -0.045940 0.176421
3.38003 1.19159 6.60714 0.065457 -0.044348 0.168890
2.27110 1.88569 4.58157 0.058345 0.101994 -0.106221
6.45552 3.36179 3.26546 0.042671 -0.084396 -0.117509
7.10983 3.03048 5.61717 0.077817 -0.043275 0.049182
1.34668 5.23082 7.67027 0.174876 0.098077 -0.222064
3.66200 5.95667 6.98881 0.018965 -0.097606 0.264715
4.85063 7.36092 5.42499 0.129081 0.009239 -0.216570
5.04136 6.61402 3.09250 -0.037025 0.018648 -0.001849
7.05664 7.06047 4.36664 0.096077 0.085861 0.019652
2.54791 6.40393 4.75692 -0.062615 0.136760 -0.170115
-----------------------------------------------------------------------------------
total drift: 0.002969 0.014802 0.017878
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3155754091 eV
energy without entropy= -90.3329556847 energy(sigma->0) = -90.32136883
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.235 2.970 0.005 4.210
3 1.232 2.984 0.004 4.221
4 1.249 2.937 0.011 4.197
5 0.670 0.960 0.314 1.944
6 0.673 0.961 0.308 1.941
7 0.674 0.957 0.297 1.928
8 0.688 0.979 0.202 1.869
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.149 0.001 0.000 0.150
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.128
User time (sec): 162.149
System time (sec): 0.980
Elapsed time (sec): 163.256
Maximum memory used (kb): 890064.
Average memory used (kb): N/A
Minor page faults: 177495
Major page faults: 0
Voluntary context switches: 2699