./iterations/neb0_image03_iter159_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 03:54:16
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 0.459 0.258 0.493- 6 1.63 5 1.64
2 0.526 0.492 0.375- 6 1.64 8 1.66
3 0.310 0.350 0.699- 5 1.64 7 1.64
4 0.325 0.607 0.612- 18 0.96 7 1.67
5 0.325 0.235 0.583- 10 1.48 9 1.48 1 1.64 3 1.64
6 0.582 0.349 0.433- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.263 0.504 0.729- 14 1.49 13 1.49 3 1.64 4 1.67
8 0.556 0.654 0.366- 15 1.50 17 1.51 16 1.51 2 1.66
9 0.338 0.102 0.648- 5 1.48
10 0.208 0.240 0.492- 5 1.48
11 0.641 0.274 0.319- 6 1.48
12 0.684 0.374 0.538- 6 1.49
13 0.114 0.518 0.725- 7 1.49
14 0.322 0.539 0.861- 7 1.49
15 0.427 0.721 0.329- 8 1.50
16 0.660 0.681 0.260- 8 1.51
17 0.608 0.710 0.496- 8 1.51
18 0.262 0.666 0.570- 4 0.96
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)
0.459435130 0.258435080 0.493324950
0.525975520 0.491555930 0.374841100
0.309957360 0.349650350 0.699069200
0.324707170 0.607104990 0.612327140
0.324747950 0.234543180 0.583166290
0.581534990 0.348541040 0.432771240
0.263131610 0.504399220 0.729179600
0.556359950 0.654200980 0.366358920
0.337551540 0.101831470 0.648310070
0.208070480 0.239699460 0.492050130
0.640987790 0.273647040 0.319436080
0.683693790 0.374274310 0.538220330
0.114369150 0.517738870 0.725461020
0.321734710 0.539469500 0.861068460
0.427420230 0.721248420 0.329122690
0.660142040 0.680590560 0.259777720
0.608291820 0.709777700 0.496253910
0.261974970 0.665809960 0.570318960
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)
0.45943513 0.25843508 0.49332495
0.52597552 0.49155593 0.37484110
0.30995736 0.34965035 0.69906920
0.32470717 0.60710499 0.61232714
0.32474795 0.23454318 0.58316629
0.58153499 0.34854104 0.43277124
0.26313161 0.50439922 0.72917960
0.55635995 0.65420098 0.36635892
0.33755154 0.10183147 0.64831007
0.20807048 0.23969946 0.49205013
0.64098779 0.27364704 0.31943608
0.68369379 0.37427431 0.53822033
0.11436915 0.51773887 0.72546102
0.32173471 0.53946950 0.86106846
0.42742023 0.72124842 0.32912269
0.66014204 0.68059056 0.25977772
0.60829182 0.70977770 0.49625391
0.26197497 0.66580996 0.57031896
position of ions in cartesian coordinates (Angst):
4.59435130 2.58435080 4.93324950
5.25975520 4.91555930 3.74841100
3.09957360 3.49650350 6.99069200
3.24707170 6.07104990 6.12327140
3.24747950 2.34543180 5.83166290
5.81534990 3.48541040 4.32771240
2.63131610 5.04399220 7.29179600
5.56359950 6.54200980 3.66358920
3.37551540 1.01831470 6.48310070
2.08070480 2.39699460 4.92050130
6.40987790 2.73647040 3.19436080
6.83693790 3.74274310 5.38220330
1.14369150 5.17738870 7.25461020
3.21734710 5.39469500 8.61068460
4.27420230 7.21248420 3.29122690
6.60142040 6.80590560 2.59777720
6.08291820 7.09777700 4.96253910
2.61974970 6.65809960 5.70318960
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3645385E+03 (-0.1432131E+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 = 892.70370822
-Hartree energ DENC = -2687.48403002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81190933
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00534084
eigenvalues EBANDS = -273.21260237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.53846232 eV
energy without entropy = 364.54380316 energy(sigma->0) = 364.54024260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3642194E+03 (-0.3539718E+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 = 892.70370822
-Hartree energ DENC = -2687.48403002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81190933
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00363993
eigenvalues EBANDS = -637.44097668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.31906877 eV
energy without entropy = 0.31542884 energy(sigma->0) = 0.31785546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9643383E+02 (-0.9612913E+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 = 892.70370822
-Hartree energ DENC = -2687.48403002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81190933
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02662176
eigenvalues EBANDS = -733.89778960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.11476232 eV
energy without entropy = -96.14138407 energy(sigma->0) = -96.12363624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4099178E+01 (-0.4089271E+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 = 892.70370822
-Hartree energ DENC = -2687.48403002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81190933
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03230454
eigenvalues EBANDS = -738.00265039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21394033 eV
energy without entropy = -100.24624487 energy(sigma->0) = -100.22470851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8022339E-01 (-0.8018770E-01)
number of electron 50.0000114 magnetization
augmentation part 2.6736972 magnetization
Broyden mixing:
rms(total) = 0.22176E+01 rms(broyden)= 0.22166E+01
rms(prec ) = 0.27297E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2687.48403002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81190933
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03190966
eigenvalues EBANDS = -738.08247891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29416373 eV
energy without entropy = -100.32607339 energy(sigma->0) = -100.30480028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8612593E+01 (-0.3086885E+01)
number of electron 50.0000100 magnetization
augmentation part 2.1114597 magnetization
Broyden mixing:
rms(total) = 0.11636E+01 rms(broyden)= 0.11632E+01
rms(prec ) = 0.12990E+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 = 892.70370822
-Hartree energ DENC = -2790.86542890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55262368
PAW double counting = 3096.12292105 -3034.53158546
entropy T*S EENTRO = 0.03063243
eigenvalues EBANDS = -631.32959298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68157077 eV
energy without entropy = -91.71220320 energy(sigma->0) = -91.69178158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8301175E+00 (-0.1829462E+00)
number of electron 50.0000098 magnetization
augmentation part 2.0242896 magnetization
Broyden mixing:
rms(total) = 0.48260E+00 rms(broyden)= 0.48253E+00
rms(prec ) = 0.59150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1386 1.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2817.71325428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65522027
PAW double counting = 4705.36277170 -4643.87966518
entropy T*S EENTRO = 0.02950710
eigenvalues EBANDS = -605.64489234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85145330 eV
energy without entropy = -90.88096040 energy(sigma->0) = -90.86128900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3953608E+00 (-0.5376865E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0463804 magnetization
Broyden mixing:
rms(total) = 0.16777E+00 rms(broyden)= 0.16775E+00
rms(prec ) = 0.23318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.1828 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2833.25017408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90036542
PAW double counting = 5415.70605490 -5354.22686161
entropy T*S EENTRO = 0.02712078
eigenvalues EBANDS = -590.95145737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45609255 eV
energy without entropy = -90.48321332 energy(sigma->0) = -90.46513281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9682432E-01 (-0.1388906E-01)
number of electron 50.0000097 magnetization
augmentation part 2.0504539 magnetization
Broyden mixing:
rms(total) = 0.43194E-01 rms(broyden)= 0.43171E-01
rms(prec ) = 0.90507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
2.3514 1.1249 1.1249 1.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2849.49304521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92556069
PAW double counting = 5710.76925825 -5649.34497877
entropy T*S EENTRO = 0.02560687
eigenvalues EBANDS = -575.58052947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35926822 eV
energy without entropy = -90.38487510 energy(sigma->0) = -90.36780385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.7964473E-02 (-0.4255039E-02)
number of electron 50.0000097 magnetization
augmentation part 2.0401055 magnetization
Broyden mixing:
rms(total) = 0.33119E-01 rms(broyden)= 0.33106E-01
rms(prec ) = 0.60392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
2.3041 2.3041 0.9552 1.1714 1.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2857.68228665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26981097
PAW double counting = 5743.78905861 -5682.37930070
entropy T*S EENTRO = 0.02502797
eigenvalues EBANDS = -567.71247337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35130375 eV
energy without entropy = -90.37633172 energy(sigma->0) = -90.35964641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5175840E-02 (-0.1420016E-02)
number of electron 50.0000097 magnetization
augmentation part 2.0471640 magnetization
Broyden mixing:
rms(total) = 0.17497E-01 rms(broyden)= 0.17486E-01
rms(prec ) = 0.35723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
2.4726 2.4726 1.1568 1.1568 0.8998 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2859.68585921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22303372
PAW double counting = 5676.68947824 -5615.23361267
entropy T*S EENTRO = 0.02578901
eigenvalues EBANDS = -565.71416810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35647959 eV
energy without entropy = -90.38226860 energy(sigma->0) = -90.36507593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1235756E-02 (-0.4009646E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0457810 magnetization
Broyden mixing:
rms(total) = 0.14958E-01 rms(broyden)= 0.14957E-01
rms(prec ) = 0.26834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.7490 2.6113 0.9317 1.1716 1.1716 1.0310 1.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2862.24773909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31630574
PAW double counting = 5687.72770122 -5626.27248606
entropy T*S EENTRO = 0.02543146
eigenvalues EBANDS = -563.24578803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35771535 eV
energy without entropy = -90.38314681 energy(sigma->0) = -90.36619250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4026096E-02 (-0.5653144E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0424798 magnetization
Broyden mixing:
rms(total) = 0.96674E-02 rms(broyden)= 0.96559E-02
rms(prec ) = 0.17195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
3.1218 2.2655 2.0857 1.1512 1.1512 0.9464 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2863.90185210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34575075
PAW double counting = 5686.44485940 -5624.98582274
entropy T*S EENTRO = 0.02430570
eigenvalues EBANDS = -561.62784187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36174144 eV
energy without entropy = -90.38604714 energy(sigma->0) = -90.36984334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3201425E-02 (-0.1177650E-03)
number of electron 50.0000097 magnetization
augmentation part 2.0426700 magnetization
Broyden mixing:
rms(total) = 0.82844E-02 rms(broyden)= 0.82834E-02
rms(prec ) = 0.12539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
4.4045 2.5278 2.2769 1.1763 1.1763 1.0075 0.9438 0.9712 0.9712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2864.93796312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36655883
PAW double counting = 5689.86860974 -5628.40561487
entropy T*S EENTRO = 0.02393194
eigenvalues EBANDS = -560.61932480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36494287 eV
energy without entropy = -90.38887480 energy(sigma->0) = -90.37292018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2193381E-02 (-0.8951567E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0429009 magnetization
Broyden mixing:
rms(total) = 0.25648E-02 rms(broyden)= 0.25598E-02
rms(prec ) = 0.53707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7719
5.2268 2.6549 2.2181 1.3866 1.1441 1.1441 0.9675 0.9675 1.0048 1.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2865.40706307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36569738
PAW double counting = 5683.43938095 -5621.97630110
entropy T*S EENTRO = 0.02369410
eigenvalues EBANDS = -560.15140393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36713625 eV
energy without entropy = -90.39083034 energy(sigma->0) = -90.37503428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1943732E-02 (-0.4049896E-04)
number of electron 50.0000097 magnetization
augmentation part 2.0434233 magnetization
Broyden mixing:
rms(total) = 0.31883E-02 rms(broyden)= 0.31860E-02
rms(prec ) = 0.48348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8011
5.7326 2.8466 2.2927 1.6398 1.0028 1.0028 1.1609 1.1609 0.9649 1.0041
1.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2865.37054570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35466970
PAW double counting = 5680.92899821 -5619.46517303
entropy T*S EENTRO = 0.02333490
eigenvalues EBANDS = -560.17922349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36907998 eV
energy without entropy = -90.39241489 energy(sigma->0) = -90.37685828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.8733905E-03 (-0.9026410E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0437947 magnetization
Broyden mixing:
rms(total) = 0.25239E-02 rms(broyden)= 0.25227E-02
rms(prec ) = 0.37798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8748
6.4385 3.1309 2.3013 2.3013 1.0457 1.0457 1.1647 1.1647 1.0144 0.8789
1.0059 1.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2865.35574683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35047256
PAW double counting = 5681.35399748 -5619.88989795
entropy T*S EENTRO = 0.02290534
eigenvalues EBANDS = -560.19054339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36995337 eV
energy without entropy = -90.39285871 energy(sigma->0) = -90.37758849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4355253E-03 (-0.9548935E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0435950 magnetization
Broyden mixing:
rms(total) = 0.14058E-02 rms(broyden)= 0.14034E-02
rms(prec ) = 0.25773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8472
6.6438 3.3521 2.3233 2.3233 1.1101 1.1101 1.1926 1.1926 1.0227 0.9219
0.9219 0.9496 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2865.34808004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34893002
PAW double counting = 5682.52265644 -5621.05902978
entropy T*S EENTRO = 0.02239273
eigenvalues EBANDS = -560.19611768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37038890 eV
energy without entropy = -90.39278163 energy(sigma->0) = -90.37785314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8547042E-04 (-0.3131485E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0435059 magnetization
Broyden mixing:
rms(total) = 0.12072E-02 rms(broyden)= 0.12064E-02
rms(prec ) = 0.24195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
6.8636 3.4313 2.4124 2.4124 1.1126 1.1126 1.2147 1.2147 0.9629 0.9629
1.0165 0.8452 0.8614 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2865.35924317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34956661
PAW double counting = 5682.92908405 -5621.46556815
entropy T*S EENTRO = 0.02209856
eigenvalues EBANDS = -560.18527169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37047437 eV
energy without entropy = -90.39257293 energy(sigma->0) = -90.37784055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.5510534E-04 (-0.6557278E-06)
number of electron 50.0000097 magnetization
augmentation part 2.0434514 magnetization
Broyden mixing:
rms(total) = 0.11456E-02 rms(broyden)= 0.11450E-02
rms(prec ) = 0.24445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
6.8451 3.4322 2.3982 2.3982 1.1109 1.1109 1.2047 1.2047 0.9675 0.9675
1.0269 0.8510 0.8792 0.8792 0.4536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2865.35788899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34971455
PAW double counting = 5683.20166065 -5621.73821462
entropy T*S EENTRO = 0.02185068
eigenvalues EBANDS = -560.18651118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37052947 eV
energy without entropy = -90.39238015 energy(sigma->0) = -90.37781303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) : 0.4718458E-04 ( 0.1260556E-06)
number of electron 50.0000097 magnetization
augmentation part 2.0434644 magnetization
Broyden mixing:
rms(total) = 0.13204E-02 rms(broyden)= 0.13194E-02
rms(prec ) = 0.23423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8023
6.8914 2.1684 3.4325 2.5329 2.5329 1.0414 1.0414 1.2827 1.2827 1.1151
1.1151 1.0404 0.8558 0.8558 0.8239 0.8239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2865.36792475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34992808
PAW double counting = 5683.17164266 -5621.70823049
entropy T*S EENTRO = 0.02231343
eigenvalues EBANDS = -560.17707063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37048229 eV
energy without entropy = -90.39279571 energy(sigma->0) = -90.37792010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.9166402E-04 (-0.2525211E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0432304 magnetization
Broyden mixing:
rms(total) = 0.13414E-02 rms(broyden)= 0.13392E-02
rms(prec ) = 0.21309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
6.9292 5.3128 3.4707 2.5718 2.5718 1.5606 0.9698 0.9698 0.9580 0.9580
1.1474 1.1474 1.2194 1.0160 0.8140 0.8087 0.8087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2865.39504847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35118509
PAW double counting = 5684.66259306 -5623.19952470
entropy T*S EENTRO = 0.02284320
eigenvalues EBANDS = -560.15148154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37057395 eV
energy without entropy = -90.39341715 energy(sigma->0) = -90.37818835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4902866E-04 (-0.6580326E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0430542 magnetization
Broyden mixing:
rms(total) = 0.20578E-02 rms(broyden)= 0.20523E-02
rms(prec ) = 0.26812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8868
6.9339 5.6691 3.4246 2.5826 2.5826 1.4868 1.3351 1.1626 1.1626 0.9793
0.9793 0.9575 0.9575 1.0036 0.8524 0.8524 0.5205 0.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2865.41769935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35224397
PAW double counting = 5685.90341363 -5624.44057532
entropy T*S EENTRO = 0.02398856
eigenvalues EBANDS = -560.13085388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37062298 eV
energy without entropy = -90.39461154 energy(sigma->0) = -90.37861917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3961417E-04 (-0.9294390E-05)
number of electron 50.0000097 magnetization
augmentation part 2.0430422 magnetization
Broyden mixing:
rms(total) = 0.21529E-02 rms(broyden)= 0.21518E-02
rms(prec ) = 0.28272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8197
6.9351 6.0399 3.4201 2.5650 2.5650 1.4095 1.4095 1.1657 1.1657 0.9939
0.9939 0.9374 0.9374 0.9988 0.8562 0.8562 0.4679 0.4679 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2865.42112699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35231880
PAW double counting = 5685.60811848 -5624.14523335
entropy T*S EENTRO = 0.02425907
eigenvalues EBANDS = -560.12785804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37066260 eV
energy without entropy = -90.39492167 energy(sigma->0) = -90.37874895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9853156E-05 (-0.5993365E-06)
number of electron 50.0000097 magnetization
augmentation part 2.0430422 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.70370822
-Hartree energ DENC = -2865.43652589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35294799
PAW double counting = 5685.37287234 -5623.91007301
entropy T*S EENTRO = 0.02468861
eigenvalues EBANDS = -560.11344190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37067245 eV
energy without entropy = -90.39536105 energy(sigma->0) = -90.37890198
--------------------------------------------------------------------------------------------------------
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 -79.7015 2 -79.5687 3 -79.6386 4 -79.5432 5 -93.0908
6 -93.0551 7 -92.9854 8 -92.7001 9 -39.6978 10 -39.6561
11 -39.5963 12 -39.6507 13 -39.5717 14 -39.5025 15 -39.6059
16 -39.5056 17 -39.5475 18 -44.1095
E-fermi : -5.7634 XC(G=0): -2.6462 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2014 2.00000
2 -23.9598 2.00000
3 -23.6125 2.00000
4 -23.3160 2.00000
5 -14.0682 2.00000
6 -13.2688 2.00000
7 -12.4673 2.00000
8 -11.4588 2.00000
9 -10.4503 2.00000
10 -9.9162 2.00000
11 -9.4250 2.00000
12 -9.2178 2.00000
13 -8.9794 2.00000
14 -8.7455 2.00000
15 -8.2143 2.00000
16 -8.0584 2.00000
17 -7.8172 2.00000
18 -7.4619 2.00000
19 -7.2123 2.00000
20 -6.9292 2.00000
21 -6.6525 2.00000
22 -6.3793 2.00012
23 -6.2541 2.00284
24 -6.0673 2.05351
25 -5.9083 1.93644
26 -0.0386 0.00000
27 0.1988 0.00000
28 0.5477 0.00000
29 0.6464 0.00000
30 0.7869 0.00000
31 1.1626 0.00000
32 1.4477 0.00000
33 1.4997 0.00000
34 1.6566 0.00000
35 1.6587 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2019 2.00000
2 -23.9603 2.00000
3 -23.6130 2.00000
4 -23.3164 2.00000
5 -14.0684 2.00000
6 -13.2692 2.00000
7 -12.4678 2.00000
8 -11.4593 2.00000
9 -10.4490 2.00000
10 -9.9176 2.00000
11 -9.4269 2.00000
12 -9.2177 2.00000
13 -8.9784 2.00000
14 -8.7463 2.00000
15 -8.2150 2.00000
16 -8.0588 2.00000
17 -7.8178 2.00000
18 -7.4620 2.00000
19 -7.2139 2.00000
20 -6.9310 2.00000
21 -6.6531 2.00000
22 -6.3803 2.00012
23 -6.2553 2.00276
24 -6.0635 2.05523
25 -5.9140 1.95420
26 0.1061 0.00000
27 0.2720 0.00000
28 0.5106 0.00000
29 0.6039 0.00000
30 0.7502 0.00000
31 0.9624 0.00000
32 1.2930 0.00000
33 1.4454 0.00000
34 1.6603 0.00000
35 1.7528 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2019 2.00000
2 -23.9603 2.00000
3 -23.6130 2.00000
4 -23.3164 2.00000
5 -14.0680 2.00000
6 -13.2691 2.00000
7 -12.4689 2.00000
8 -11.4595 2.00000
9 -10.4470 2.00000
10 -9.9174 2.00000
11 -9.4278 2.00000
12 -9.2211 2.00000
13 -8.9777 2.00000
14 -8.7431 2.00000
15 -8.2153 2.00000
16 -8.0608 2.00000
17 -7.8194 2.00000
18 -7.4628 2.00000
19 -7.2119 2.00000
20 -6.9331 2.00000
21 -6.6520 2.00000
22 -6.3802 2.00012
23 -6.2504 2.00308
24 -6.0690 2.05274
25 -5.9072 1.93269
26 0.0072 0.00000
27 0.2519 0.00000
28 0.4809 0.00000
29 0.6689 0.00000
30 0.9295 0.00000
31 1.0342 0.00000
32 1.1277 0.00000
33 1.5699 0.00000
34 1.6603 0.00000
35 1.6945 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2021 2.00000
2 -23.9603 2.00000
3 -23.6130 2.00000
4 -23.3164 2.00000
5 -14.0684 2.00000
6 -13.2688 2.00000
7 -12.4679 2.00000
8 -11.4594 2.00000
9 -10.4502 2.00000
10 -9.9167 2.00000
11 -9.4258 2.00000
12 -9.2188 2.00000
13 -8.9782 2.00000
14 -8.7474 2.00000
15 -8.2121 2.00000
16 -8.0614 2.00000
17 -7.8176 2.00000
18 -7.4622 2.00000
19 -7.2148 2.00000
20 -6.9294 2.00000
21 -6.6518 2.00000
22 -6.3800 2.00012
23 -6.2551 2.00278
24 -6.0686 2.05294
25 -5.9091 1.93902
26 0.0189 0.00000
27 0.2252 0.00000
28 0.5177 0.00000
29 0.6872 0.00000
30 0.7454 0.00000
31 1.1199 0.00000
32 1.2795 0.00000
33 1.5149 0.00000
34 1.5355 0.00000
35 1.7311 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2019 2.00000
2 -23.9603 2.00000
3 -23.6130 2.00000
4 -23.3165 2.00000
5 -14.0680 2.00000
6 -13.2690 2.00000
7 -12.4689 2.00000
8 -11.4597 2.00000
9 -10.4455 2.00000
10 -9.9182 2.00000
11 -9.4293 2.00000
12 -9.2204 2.00000
13 -8.9763 2.00000
14 -8.7435 2.00000
15 -8.2154 2.00000
16 -8.0608 2.00000
17 -7.8195 2.00000
18 -7.4624 2.00000
19 -7.2125 2.00000
20 -6.9342 2.00000
21 -6.6517 2.00000
22 -6.3803 2.00012
23 -6.2506 2.00306
24 -6.0646 2.05473
25 -5.9120 1.94814
26 0.1392 0.00000
27 0.2975 0.00000
28 0.5339 0.00000
29 0.5994 0.00000
30 0.8206 0.00000
31 1.0196 0.00000
32 1.1910 0.00000
33 1.3505 0.00000
34 1.4676 0.00000
35 1.6935 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2018 2.00000
2 -23.9602 2.00000
3 -23.6131 2.00000
4 -23.3165 2.00000
5 -14.0681 2.00000
6 -13.2688 2.00000
7 -12.4691 2.00000
8 -11.4596 2.00000
9 -10.4465 2.00000
10 -9.9174 2.00000
11 -9.4282 2.00000
12 -9.2216 2.00000
13 -8.9758 2.00000
14 -8.7445 2.00000
15 -8.2124 2.00000
16 -8.0633 2.00000
17 -7.8191 2.00000
18 -7.4626 2.00000
19 -7.2136 2.00000
20 -6.9325 2.00000
21 -6.6506 2.00000
22 -6.3803 2.00012
23 -6.2506 2.00307
24 -6.0696 2.05246
25 -5.9071 1.93249
26 0.0262 0.00000
27 0.2643 0.00000
28 0.5404 0.00000
29 0.6843 0.00000
30 0.8565 0.00000
31 1.0627 0.00000
32 1.2644 0.00000
33 1.3805 0.00000
34 1.5573 0.00000
35 1.6188 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2019 2.00000
2 -23.9603 2.00000
3 -23.6130 2.00000
4 -23.3165 2.00000
5 -14.0685 2.00000
6 -13.2689 2.00000
7 -12.4680 2.00000
8 -11.4594 2.00000
9 -10.4487 2.00000
10 -9.9176 2.00000
11 -9.4272 2.00000
12 -9.2182 2.00000
13 -8.9768 2.00000
14 -8.7476 2.00000
15 -8.2122 2.00000
16 -8.0615 2.00000
17 -7.8175 2.00000
18 -7.4615 2.00000
19 -7.2155 2.00000
20 -6.9303 2.00000
21 -6.6520 2.00000
22 -6.3804 2.00012
23 -6.2554 2.00276
24 -6.0639 2.05508
25 -5.9142 1.95465
26 0.1114 0.00000
27 0.2965 0.00000
28 0.5505 0.00000
29 0.6499 0.00000
30 0.7987 0.00000
31 1.0282 0.00000
32 1.2290 0.00000
33 1.4085 0.00000
34 1.4780 0.00000
35 1.6911 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2015 2.00000
2 -23.9598 2.00000
3 -23.6126 2.00000
4 -23.3160 2.00000
5 -14.0679 2.00000
6 -13.2685 2.00000
7 -12.4689 2.00000
8 -11.4593 2.00000
9 -10.4448 2.00000
10 -9.9180 2.00000
11 -9.4293 2.00000
12 -9.2206 2.00000
13 -8.9742 2.00000
14 -8.7444 2.00000
15 -8.2120 2.00000
16 -8.0630 2.00000
17 -7.8189 2.00000
18 -7.4612 2.00000
19 -7.2138 2.00000
20 -6.9330 2.00000
21 -6.6500 2.00000
22 -6.3800 2.00012
23 -6.2503 2.00308
24 -6.0645 2.05478
25 -5.9115 1.94653
26 0.1411 0.00000
27 0.3069 0.00000
28 0.5474 0.00000
29 0.6205 0.00000
30 0.9094 0.00000
31 1.1010 0.00000
32 1.2399 0.00000
33 1.3547 0.00000
34 1.3936 0.00000
35 1.6894 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
13.684 -16.767 -0.033 -0.014 0.005 0.041 0.018 -0.007
-16.767 20.574 0.042 0.018 -0.007 -0.053 -0.023 0.009
-0.033 0.042 -10.252 0.026 -0.049 12.664 -0.035 0.066
-0.014 0.018 0.026 -10.261 0.067 -0.035 12.675 -0.089
0.005 -0.007 -0.049 0.067 -10.335 0.066 -0.089 12.775
0.041 -0.053 12.664 -0.035 0.066 -15.562 0.047 -0.089
0.018 -0.023 -0.035 12.675 -0.089 0.047 -15.578 0.120
-0.007 0.009 0.066 -0.089 12.775 -0.089 0.120 -15.711
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.114 0.049 -0.020 0.046 0.020 -0.008
0.583 0.140 0.105 0.046 -0.017 0.020 0.009 -0.003
0.114 0.105 2.285 -0.053 0.098 0.286 -0.036 0.067
0.049 0.046 -0.053 2.308 -0.138 -0.036 0.299 -0.092
-0.020 -0.017 0.098 -0.138 2.453 0.067 -0.092 0.399
0.046 0.020 0.286 -0.036 0.067 0.041 -0.010 0.019
0.020 0.009 -0.036 0.299 -0.092 -0.010 0.045 -0.026
-0.008 -0.003 0.067 -0.092 0.399 0.019 -0.026 0.073
------------------------ 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 -85.24652 956.33967 21.60848 13.08644 -154.98461 -625.34698
Hartree 673.52384 1389.75699 802.09729 9.45476 -78.01757 -462.70721
E(xc) -204.16491 -203.46226 -204.30627 -0.03823 -0.26229 -0.29952
Local -1170.69882 -2898.90348 -1413.72979 -28.79177 219.86462 1080.96837
n-local 15.65155 16.57609 16.40297 -0.35220 -0.10300 0.89876
augment 7.54846 6.44131 7.80387 0.49153 0.71540 0.01729
Kinetic 752.76055 722.24950 759.41566 5.55382 12.89813 6.62618
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0927933 -3.4691340 -3.1747354 -0.5956526 0.1106779 0.1568724
in kB -4.9552033 -5.5581679 -5.0864891 -0.9543411 0.1773256 0.2513374
external PRESSURE = -5.1999534 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
-----------------------------------------------------------------------------------------------
-.434E+02 0.164E+03 0.541E+02 0.456E+02 -.177E+03 -.599E+02 -.215E+01 0.134E+02 0.578E+01 -.153E-01 -.664E-03 0.121E-01
-.149E+02 -.415E+02 0.132E+03 -.215E+01 0.383E+02 -.142E+03 0.172E+02 0.335E+01 0.996E+01 -.152E-01 0.952E-02 0.523E-03
0.476E+02 0.816E+02 -.165E+03 -.409E+02 -.889E+02 0.183E+03 -.676E+01 0.742E+01 -.171E+02 -.745E-02 0.167E-01 0.992E-02
-.705E+01 -.149E+03 -.821E+00 0.452E+02 0.144E+03 -.240E+01 -.378E+02 0.515E+01 0.379E+01 -.669E-02 -.524E-02 0.172E-01
0.100E+03 0.147E+03 0.230E+01 -.103E+03 -.149E+03 -.314E+01 0.267E+01 0.231E+01 0.796E+00 -.860E-02 0.642E-02 0.103E-01
-.158E+03 0.629E+02 0.337E+02 0.162E+03 -.633E+02 -.342E+02 -.399E+01 0.570E+00 0.453E+00 -.277E-02 0.314E-02 0.765E-03
0.975E+02 -.583E+02 -.136E+03 -.997E+02 0.604E+02 0.138E+03 0.232E+01 -.180E+01 -.241E+01 -.119E-02 0.147E-02 -.852E-03
-.522E+02 -.142E+03 0.493E+02 0.530E+02 0.145E+03 -.495E+02 -.822E+00 -.335E+01 0.187E+00 -.440E-02 0.188E-02 0.787E-03
0.490E+01 0.456E+02 -.205E+02 -.462E+01 -.485E+02 0.220E+02 -.289E+00 0.287E+01 -.140E+01 -.118E-02 -.231E-04 0.128E-02
0.446E+02 0.154E+02 0.276E+02 -.473E+02 -.153E+02 -.297E+02 0.250E+01 -.112E+00 0.198E+01 -.851E-03 0.813E-03 0.132E-02
-.302E+02 0.274E+02 0.365E+02 0.315E+02 -.291E+02 -.390E+02 -.128E+01 0.160E+01 0.246E+01 0.112E-02 -.140E-02 -.197E-02
-.455E+02 0.106E+01 -.263E+02 0.476E+02 -.533E+00 0.286E+02 -.216E+01 -.535E+00 -.221E+01 0.157E-02 0.503E-03 0.246E-02
0.496E+02 -.884E+01 -.125E+02 -.527E+02 0.903E+01 0.125E+02 0.310E+01 -.278E+00 0.739E-01 0.299E-02 -.372E-04 0.601E-03
-.684E+01 -.158E+02 -.470E+02 0.809E+01 0.166E+02 0.499E+02 -.128E+01 -.760E+00 -.285E+01 -.191E-02 -.351E-03 -.274E-02
0.241E+02 -.300E+02 0.215E+02 -.266E+02 0.313E+02 -.223E+02 0.263E+01 -.135E+01 0.766E+00 -.159E-02 0.328E-03 0.230E-03
-.294E+02 -.183E+02 0.298E+02 0.312E+02 0.188E+02 -.318E+02 -.205E+01 -.531E+00 0.211E+01 0.894E-03 0.901E-03 -.140E-02
-.247E+02 -.284E+02 -.232E+02 0.256E+02 0.294E+02 0.256E+02 -.102E+01 -.113E+01 -.263E+01 -.583E-03 0.716E-03 0.161E-02
0.677E+02 -.734E+02 0.412E+02 -.737E+02 0.792E+02 -.455E+02 0.553E+01 -.546E+01 0.396E+01 0.264E-02 -.400E-02 0.420E-02
-----------------------------------------------------------------------------------------------
0.237E+02 -.214E+02 -.372E+01 0.284E-13 -.142E-13 -.355E-13 -.236E+02 0.213E+02 0.367E+01 -.585E-01 0.307E-01 0.563E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59435 2.58435 4.93325 0.109725 -0.023143 -0.037766
5.25976 4.91556 3.74841 0.131263 0.141340 0.032231
3.09957 3.49650 6.99069 -0.037836 0.044422 0.034624
3.24707 6.07105 6.12327 0.397107 -0.621701 0.581099
3.24748 2.34543 5.83166 0.083265 0.070303 -0.033372
5.81535 3.48541 4.32771 0.039591 0.088748 -0.107809
2.63132 5.04399 7.29180 0.084918 0.303057 -0.198582
5.56360 6.54201 3.66359 -0.021597 0.062146 -0.038031
3.37552 1.01831 6.48310 -0.010279 0.003395 0.075851
2.08070 2.39699 4.92050 -0.155136 -0.012583 -0.081737
6.40988 2.73647 3.19436 0.008459 -0.099281 -0.042891
6.83694 3.74274 5.38220 -0.023723 -0.005908 0.082091
1.14369 5.17739 7.25461 0.020420 -0.081548 0.072658
3.21735 5.39470 8.61068 -0.041150 -0.023464 -0.014762
4.27420 7.21248 3.29123 0.175611 -0.034074 0.039292
6.60142 6.80591 2.59778 -0.211201 -0.061910 0.158997
6.08292 7.09778 4.96254 -0.087085 -0.142514 -0.166469
2.61975 6.65810 5.70319 -0.462351 0.392716 -0.355426
-----------------------------------------------------------------------------------
total drift: 0.002491 0.005745 0.009648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3706724482 eV
energy without entropy= -90.3953610550 energy(sigma->0) = -90.37890198
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.236 2.967 0.005 4.208
3 1.236 2.974 0.005 4.215
4 1.244 2.950 0.011 4.205
5 0.672 0.962 0.311 1.945
6 0.670 0.962 0.313 1.944
7 0.673 0.954 0.292 1.919
8 0.685 0.962 0.196 1.843
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.149 0.001 0.000 0.149
17 0.149 0.001 0.000 0.149
18 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 9.17 15.73 1.14 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.948
User time (sec): 162.036
System time (sec): 0.912
Elapsed time (sec): 163.132
Maximum memory used (kb): 888252.
Average memory used (kb): N/A
Minor page faults: 163615
Major page faults: 0
Voluntary context switches: 2578