iterations/neb0_image03_iter34_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:03:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.233 0.480- 5 1.63 6 1.64
2 0.533 0.476 0.386- 6 1.64 8 1.66
3 0.333 0.376 0.659- 5 1.63 7 1.64
4 0.312 0.624 0.585- 18 0.98 7 1.63
5 0.332 0.241 0.568- 10 1.48 9 1.49 3 1.63 1 1.63
6 0.593 0.331 0.434- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.275 0.521 0.706- 13 1.49 14 1.50 4 1.63 3 1.64
8 0.526 0.642 0.389- 15 1.49 16 1.49 17 1.50 2 1.66
9 0.327 0.121 0.656- 5 1.49
10 0.215 0.241 0.477- 5 1.48
11 0.662 0.255 0.329- 6 1.48
12 0.687 0.341 0.548- 6 1.48
13 0.127 0.512 0.719- 7 1.49
14 0.340 0.556 0.836- 7 1.50
15 0.389 0.700 0.380- 8 1.49
16 0.595 0.696 0.268- 8 1.49
17 0.578 0.685 0.522- 8 1.50
18 0.315 0.722 0.590- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469483040 0.233408390 0.480026570
0.532524440 0.475834300 0.386252690
0.333102960 0.375966370 0.658637280
0.312357610 0.623570280 0.584961940
0.332045400 0.240718780 0.568026650
0.592890510 0.331173020 0.434399820
0.274737410 0.521419370 0.705924900
0.526409590 0.641753940 0.388782880
0.327160180 0.120839980 0.655774210
0.215401430 0.241166780 0.476566560
0.662453140 0.254846930 0.328677830
0.686537010 0.340796140 0.548434280
0.126754070 0.512466160 0.719177010
0.340421020 0.555727960 0.835786640
0.389380890 0.699950160 0.379939730
0.594830050 0.696020470 0.267724350
0.578121250 0.685025770 0.522273190
0.315476150 0.721833170 0.589691450
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)
0.46948304 0.23340839 0.48002657
0.53252444 0.47583430 0.38625269
0.33310296 0.37596637 0.65863728
0.31235761 0.62357028 0.58496194
0.33204540 0.24071878 0.56802665
0.59289051 0.33117302 0.43439982
0.27473741 0.52141937 0.70592490
0.52640959 0.64175394 0.38878288
0.32716018 0.12083998 0.65577421
0.21540143 0.24116678 0.47656656
0.66245314 0.25484693 0.32867783
0.68653701 0.34079614 0.54843428
0.12675407 0.51246616 0.71917701
0.34042102 0.55572796 0.83578664
0.38938089 0.69995016 0.37993973
0.59483005 0.69602047 0.26772435
0.57812125 0.68502577 0.52227319
0.31547615 0.72183317 0.58969145
position of ions in cartesian coordinates (Angst):
4.69483040 2.33408390 4.80026570
5.32524440 4.75834300 3.86252690
3.33102960 3.75966370 6.58637280
3.12357610 6.23570280 5.84961940
3.32045400 2.40718780 5.68026650
5.92890510 3.31173020 4.34399820
2.74737410 5.21419370 7.05924900
5.26409590 6.41753940 3.88782880
3.27160180 1.20839980 6.55774210
2.15401430 2.41166780 4.76566560
6.62453140 2.54846930 3.28677830
6.86537010 3.40796140 5.48434280
1.26754070 5.12466160 7.19177010
3.40421020 5.55727960 8.35786640
3.89380890 6.99950160 3.79939730
5.94830050 6.96020470 2.67724350
5.78121250 6.85025770 5.22273190
3.15476150 7.21833170 5.89691450
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4064 (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) : 0.3690164E+03 (-0.1432695E+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 = 998.36344895
-Hartree energ DENC = -2790.40162263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12915326
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00648410
eigenvalues EBANDS = -271.79295334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.01636013 eV
energy without entropy = 369.02284423 energy(sigma->0) = 369.01852149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3656422E+03 (-0.3529611E+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 = 998.36344895
-Hartree energ DENC = -2790.40162263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12915326
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145263
eigenvalues EBANDS = -637.44312608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37412412 eV
energy without entropy = 3.37267149 energy(sigma->0) = 3.37363991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9881967E+02 (-0.9849433E+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 = 998.36344895
-Hartree energ DENC = -2790.40162263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12915326
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03000411
eigenvalues EBANDS = -736.29135214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44555046 eV
energy without entropy = -95.47555457 energy(sigma->0) = -95.45555183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4537149E+01 (-0.4527980E+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 = 998.36344895
-Hartree energ DENC = -2790.40162263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12915326
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04322458
eigenvalues EBANDS = -740.84172141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98269927 eV
energy without entropy = -100.02592384 energy(sigma->0) = -99.99710746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8709820E-01 (-0.8705213E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6773321 magnetization
Broyden mixing:
rms(total) = 0.22403E+01 rms(broyden)= 0.22392E+01
rms(prec ) = 0.27503E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2790.40162263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12915326
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04287027
eigenvalues EBANDS = -740.92846530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.06979747 eV
energy without entropy = -100.11266773 energy(sigma->0) = -100.08408755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8640988E+01 (-0.3031082E+01)
number of electron 49.9999951 magnetization
augmentation part 2.1218773 magnetization
Broyden mixing:
rms(total) = 0.11751E+01 rms(broyden)= 0.11747E+01
rms(prec ) = 0.13123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
1.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2893.73533549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.81850429
PAW double counting = 3130.37776160 -3068.81011078
entropy T*S EENTRO = 0.03476323
eigenvalues EBANDS = -634.11299232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42880933 eV
energy without entropy = -91.46357257 energy(sigma->0) = -91.44039708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8758033E+00 (-0.1811137E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0331020 magnetization
Broyden mixing:
rms(total) = 0.48123E+00 rms(broyden)= 0.48116E+00
rms(prec ) = 0.59089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
1.1326 1.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2921.22016416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95735263
PAW double counting = 4806.55470043 -4745.12440436
entropy T*S EENTRO = 0.03291190
eigenvalues EBANDS = -607.75200265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55300606 eV
energy without entropy = -90.58591797 energy(sigma->0) = -90.56397670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4028750E+00 (-0.5677563E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0543302 magnetization
Broyden mixing:
rms(total) = 0.16643E+00 rms(broyden)= 0.16641E+00
rms(prec ) = 0.23133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.1949 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2936.94139336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.20973482
PAW double counting = 5538.47743728 -5477.05870898
entropy T*S EENTRO = 0.03313106
eigenvalues EBANDS = -592.86893208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15013111 eV
energy without entropy = -90.18326217 energy(sigma->0) = -90.16117480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9336722E-01 (-0.1414636E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0587944 magnetization
Broyden mixing:
rms(total) = 0.44669E-01 rms(broyden)= 0.44644E-01
rms(prec ) = 0.91892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.3271 1.1287 1.1287 1.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2953.10412980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21959305
PAW double counting = 5848.64659095 -5787.28036913
entropy T*S EENTRO = 0.03470408
eigenvalues EBANDS = -577.57175318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05676389 eV
energy without entropy = -90.09146797 energy(sigma->0) = -90.06833192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8212414E-02 (-0.4338968E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0478785 magnetization
Broyden mixing:
rms(total) = 0.33273E-01 rms(broyden)= 0.33250E-01
rms(prec ) = 0.59972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
2.1928 2.1928 0.8997 1.1167 1.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2961.60504689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56577102
PAW double counting = 5882.31151611 -5820.95982943
entropy T*S EENTRO = 0.03647771
eigenvalues EBANDS = -569.39604014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04855147 eV
energy without entropy = -90.08502918 energy(sigma->0) = -90.06071071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2942474E-02 (-0.6657245E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0500539 magnetization
Broyden mixing:
rms(total) = 0.13081E-01 rms(broyden)= 0.13076E-01
rms(prec ) = 0.36039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
2.6237 2.2311 1.0224 1.0224 1.1641 1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2963.34076298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54425668
PAW double counting = 5834.74298699 -5773.35771306
entropy T*S EENTRO = 0.03837803
eigenvalues EBANDS = -567.67723975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05149395 eV
energy without entropy = -90.08987197 energy(sigma->0) = -90.06428662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2595751E-02 (-0.5854070E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0531527 magnetization
Broyden mixing:
rms(total) = 0.12438E-01 rms(broyden)= 0.12431E-01
rms(prec ) = 0.24833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
2.7882 2.6172 1.1659 1.1659 0.9696 1.0639 1.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2966.15408120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61615111
PAW double counting = 5828.19614087 -5766.79561053
entropy T*S EENTRO = 0.03898921
eigenvalues EBANDS = -564.95427929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05408970 eV
energy without entropy = -90.09307890 energy(sigma->0) = -90.06708610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3610343E-02 (-0.1417832E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0516387 magnetization
Broyden mixing:
rms(total) = 0.75229E-02 rms(broyden)= 0.75184E-02
rms(prec ) = 0.15096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
3.5485 2.4556 2.1645 0.9261 1.0753 1.0753 1.0165 1.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2967.58766331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62474313
PAW double counting = 5816.09598923 -5754.69160394
entropy T*S EENTRO = 0.03842975
eigenvalues EBANDS = -563.53619504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05770004 eV
energy without entropy = -90.09612979 energy(sigma->0) = -90.07050996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3231739E-02 (-0.8155424E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0511618 magnetization
Broyden mixing:
rms(total) = 0.47726E-02 rms(broyden)= 0.47717E-02
rms(prec ) = 0.89777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7562
4.4950 2.6730 2.2325 1.1762 1.1762 1.1542 0.9310 0.9840 0.9840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2968.80041075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65565828
PAW double counting = 5827.15572942 -5765.75083523
entropy T*S EENTRO = 0.03837070
eigenvalues EBANDS = -562.35804433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06093178 eV
energy without entropy = -90.09930248 energy(sigma->0) = -90.07372201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3047351E-02 (-0.4847711E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0509300 magnetization
Broyden mixing:
rms(total) = 0.32487E-02 rms(broyden)= 0.32473E-02
rms(prec ) = 0.52420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
5.1847 2.6823 1.9304 1.9304 1.0032 1.0032 1.1505 1.1505 0.9611 0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2969.30023345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65639947
PAW double counting = 5823.74951519 -5762.34636371
entropy T*S EENTRO = 0.03850794
eigenvalues EBANDS = -561.86040472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06397913 eV
energy without entropy = -90.10248707 energy(sigma->0) = -90.07681511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1226808E-02 (-0.1871703E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0518093 magnetization
Broyden mixing:
rms(total) = 0.19424E-02 rms(broyden)= 0.19413E-02
rms(prec ) = 0.33413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8428
5.6900 2.8477 2.5393 1.7261 1.0034 1.0034 1.1747 1.1747 1.1887 0.9971
0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2969.24980866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64464338
PAW double counting = 5821.29035481 -5759.88491003
entropy T*S EENTRO = 0.03852275
eigenvalues EBANDS = -561.90260832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06520594 eV
energy without entropy = -90.10372869 energy(sigma->0) = -90.07804686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8692982E-03 (-0.8324345E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0515410 magnetization
Broyden mixing:
rms(total) = 0.10956E-02 rms(broyden)= 0.10954E-02
rms(prec ) = 0.17884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
6.4342 3.0038 2.2956 2.2956 1.6324 1.0056 1.0056 1.1329 1.1329 0.9110
0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2969.39696957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64957010
PAW double counting = 5824.94513796 -5763.54122480
entropy T*S EENTRO = 0.03853405
eigenvalues EBANDS = -561.75972312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06607524 eV
energy without entropy = -90.10460928 energy(sigma->0) = -90.07891992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4061080E-03 (-0.4567077E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0514999 magnetization
Broyden mixing:
rms(total) = 0.75580E-03 rms(broyden)= 0.75529E-03
rms(prec ) = 0.11088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8978
6.5957 3.4296 2.6327 1.9583 1.5714 1.0179 1.0179 1.1762 1.1762 1.1511
1.1511 0.9336 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2969.35188475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64577604
PAW double counting = 5824.74926762 -5763.34490927
entropy T*S EENTRO = 0.03849760
eigenvalues EBANDS = -561.80182871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06648135 eV
energy without entropy = -90.10497894 energy(sigma->0) = -90.07931388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1439139E-03 (-0.9446580E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0515497 magnetization
Broyden mixing:
rms(total) = 0.47851E-03 rms(broyden)= 0.47842E-03
rms(prec ) = 0.67372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9597
7.3082 3.7904 2.4778 2.0425 1.8141 1.8141 1.0102 1.0102 1.1269 1.1269
1.0536 1.0536 0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2969.33737962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64507279
PAW double counting = 5824.79512772 -5763.39072628
entropy T*S EENTRO = 0.03850104
eigenvalues EBANDS = -561.81582104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06662526 eV
energy without entropy = -90.10512630 energy(sigma->0) = -90.07945894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.8450988E-04 (-0.1846458E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0515363 magnetization
Broyden mixing:
rms(total) = 0.57004E-03 rms(broyden)= 0.56961E-03
rms(prec ) = 0.74601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9382
7.5215 4.0517 2.5156 2.5156 1.6711 1.6711 1.0593 1.0593 0.9945 0.9945
1.1418 1.1418 0.9374 0.9374 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2969.33214047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64489183
PAW double counting = 5824.57355559 -5763.16922704
entropy T*S EENTRO = 0.03850587
eigenvalues EBANDS = -561.82089568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06670977 eV
energy without entropy = -90.10521564 energy(sigma->0) = -90.07954506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1840626E-04 (-0.2899250E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0514914 magnetization
Broyden mixing:
rms(total) = 0.19915E-03 rms(broyden)= 0.19898E-03
rms(prec ) = 0.28439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9392
7.7462 4.3290 2.5331 2.3384 1.8028 1.8028 1.2089 1.2089 1.0017 1.0017
1.1408 1.1408 0.9985 0.9985 0.8875 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2969.33335343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64502850
PAW double counting = 5824.70158557 -5763.29731726
entropy T*S EENTRO = 0.03850108
eigenvalues EBANDS = -561.81977278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06672818 eV
energy without entropy = -90.10522926 energy(sigma->0) = -90.07956187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1574775E-04 (-0.4822117E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0514758 magnetization
Broyden mixing:
rms(total) = 0.23012E-03 rms(broyden)= 0.22985E-03
rms(prec ) = 0.30016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9323
7.8087 4.6673 2.7846 2.3658 1.8476 1.8476 1.0644 1.0644 1.0004 1.0004
1.3526 1.1534 1.1534 0.9690 0.9690 0.9251 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2969.33314901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64505764
PAW double counting = 5824.58916743 -5763.18488943
entropy T*S EENTRO = 0.03849887
eigenvalues EBANDS = -561.82002957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06674392 eV
energy without entropy = -90.10524279 energy(sigma->0) = -90.07957688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1310594E-04 (-0.1389662E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0514762 magnetization
Broyden mixing:
rms(total) = 0.17755E-03 rms(broyden)= 0.17753E-03
rms(prec ) = 0.22864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9411
7.8589 4.8385 2.9125 2.5782 2.0714 1.1810 1.1810 1.6952 1.5921 1.0029
1.0029 1.1493 1.1493 1.0552 0.9528 0.9528 0.9149 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2969.33216518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64506259
PAW double counting = 5824.42478478 -5763.02048444
entropy T*S EENTRO = 0.03849982
eigenvalues EBANDS = -561.82105475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06675703 eV
energy without entropy = -90.10525685 energy(sigma->0) = -90.07959030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2416671E-05 (-0.1261152E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0514762 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 998.36344895
-Hartree energ DENC = -2969.32940645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64492774
PAW double counting = 5824.33838150 -5762.93404648
entropy T*S EENTRO = 0.03850343
eigenvalues EBANDS = -561.82371932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06675945 eV
energy without entropy = -90.10526287 energy(sigma->0) = -90.07959392
--------------------------------------------------------------------------------------------------------
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 -79.6307 2 -79.5823 3 -79.7396 4 -79.7663 5 -93.1022
6 -93.0330 7 -93.0128 8 -92.5009 9 -39.7615 10 -39.7236
11 -39.6391 12 -39.6591 13 -39.5003 14 -39.5955 15 -39.0790
16 -39.4051 17 -39.4988 18 -43.9967
E-fermi : -5.7299 XC(G=0): -2.6303 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3498 2.00000
2 -24.0225 2.00000
3 -23.6296 2.00000
4 -23.3014 2.00000
5 -14.1402 2.00000
6 -13.4490 2.00000
7 -12.6263 2.00000
8 -11.5384 2.00000
9 -10.4264 2.00000
10 -10.0245 2.00000
11 -9.4738 2.00000
12 -9.3736 2.00000
13 -8.8512 2.00000
14 -8.6857 2.00000
15 -8.4532 2.00000
16 -8.1502 2.00000
17 -7.8580 2.00000
18 -7.3482 2.00000
19 -7.1886 2.00000
20 -7.0548 2.00000
21 -6.8060 2.00000
22 -6.2859 2.00061
23 -6.0410 2.05022
24 -5.9599 2.06902
25 -5.8573 1.87207
26 -0.0420 0.00000
27 0.1609 0.00000
28 0.4621 0.00000
29 0.6360 0.00000
30 0.8745 0.00000
31 1.2079 0.00000
32 1.3737 0.00000
33 1.4326 0.00000
34 1.6048 0.00000
35 1.8068 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3503 2.00000
2 -24.0230 2.00000
3 -23.6301 2.00000
4 -23.3019 2.00000
5 -14.1405 2.00000
6 -13.4493 2.00000
7 -12.6267 2.00000
8 -11.5390 2.00000
9 -10.4252 2.00000
10 -10.0254 2.00000
11 -9.4754 2.00000
12 -9.3745 2.00000
13 -8.8510 2.00000
14 -8.6853 2.00000
15 -8.4535 2.00000
16 -8.1508 2.00000
17 -7.8589 2.00000
18 -7.3491 2.00000
19 -7.1899 2.00000
20 -7.0570 2.00000
21 -6.8072 2.00000
22 -6.2870 2.00059
23 -6.0354 2.05279
24 -5.9608 2.06926
25 -5.8636 1.89712
26 0.0414 0.00000
27 0.2398 0.00000
28 0.4551 0.00000
29 0.6636 0.00000
30 0.7793 0.00000
31 1.0323 0.00000
32 1.3080 0.00000
33 1.3724 0.00000
34 1.6879 0.00000
35 1.8937 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3502 2.00000
2 -24.0230 2.00000
3 -23.6301 2.00000
4 -23.3019 2.00000
5 -14.1394 2.00000
6 -13.4495 2.00000
7 -12.6293 2.00000
8 -11.5388 2.00000
9 -10.4214 2.00000
10 -10.0249 2.00000
11 -9.4738 2.00000
12 -9.3811 2.00000
13 -8.8502 2.00000
14 -8.6876 2.00000
15 -8.4548 2.00000
16 -8.1518 2.00000
17 -7.8592 2.00000
18 -7.3476 2.00000
19 -7.1853 2.00000
20 -7.0526 2.00000
21 -6.8051 2.00000
22 -6.2894 2.00055
23 -6.0425 2.04954
24 -5.9592 2.06882
25 -5.8538 1.85742
26 -0.0684 0.00000
27 0.2198 0.00000
28 0.3996 0.00000
29 0.6425 0.00000
30 0.9587 0.00000
31 1.0754 0.00000
32 1.1265 0.00000
33 1.5407 0.00000
34 1.6356 0.00000
35 1.6449 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3504 2.00000
2 -24.0229 2.00000
3 -23.6302 2.00000
4 -23.3018 2.00000
5 -14.1406 2.00000
6 -13.4491 2.00000
7 -12.6267 2.00000
8 -11.5390 2.00000
9 -10.4261 2.00000
10 -10.0252 2.00000
11 -9.4747 2.00000
12 -9.3734 2.00000
13 -8.8518 2.00000
14 -8.6864 2.00000
15 -8.4531 2.00000
16 -8.1506 2.00000
17 -7.8599 2.00000
18 -7.3489 2.00000
19 -7.1897 2.00000
20 -7.0557 2.00000
21 -6.8053 2.00000
22 -6.2869 2.00059
23 -6.0421 2.04972
24 -5.9599 2.06901
25 -5.8592 1.87957
26 0.0223 0.00000
27 0.2354 0.00000
28 0.4541 0.00000
29 0.6339 0.00000
30 0.7688 0.00000
31 1.1740 0.00000
32 1.3290 0.00000
33 1.4301 0.00000
34 1.5081 0.00000
35 1.8053 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3502 2.00000
2 -24.0230 2.00000
3 -23.6300 2.00000
4 -23.3019 2.00000
5 -14.1394 2.00000
6 -13.4495 2.00000
7 -12.6292 2.00000
8 -11.5388 2.00000
9 -10.4199 2.00000
10 -10.0252 2.00000
11 -9.4750 2.00000
12 -9.3815 2.00000
13 -8.8494 2.00000
14 -8.6868 2.00000
15 -8.4546 2.00000
16 -8.1519 2.00000
17 -7.8597 2.00000
18 -7.3475 2.00000
19 -7.1857 2.00000
20 -7.0540 2.00000
21 -6.8059 2.00000
22 -6.2897 2.00055
23 -6.0361 2.05248
24 -5.9595 2.06892
25 -5.8595 1.88108
26 -0.0220 0.00000
27 0.2992 0.00000
28 0.5034 0.00000
29 0.5603 0.00000
30 0.8389 0.00000
31 1.1324 0.00000
32 1.2412 0.00000
33 1.2959 0.00000
34 1.5071 0.00000
35 1.6773 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3503 2.00000
2 -24.0229 2.00000
3 -23.6302 2.00000
4 -23.3019 2.00000
5 -14.1394 2.00000
6 -13.4493 2.00000
7 -12.6294 2.00000
8 -11.5389 2.00000
9 -10.4208 2.00000
10 -10.0253 2.00000
11 -9.4744 2.00000
12 -9.3805 2.00000
13 -8.8500 2.00000
14 -8.6879 2.00000
15 -8.4541 2.00000
16 -8.1516 2.00000
17 -7.8603 2.00000
18 -7.3475 2.00000
19 -7.1856 2.00000
20 -7.0526 2.00000
21 -6.8038 2.00000
22 -6.2898 2.00055
23 -6.0429 2.04936
24 -5.9586 2.06867
25 -5.8550 1.86230
26 -0.0161 0.00000
27 0.2452 0.00000
28 0.4200 0.00000
29 0.6839 0.00000
30 0.8725 0.00000
31 1.0380 0.00000
32 1.2302 0.00000
33 1.4417 0.00000
34 1.4787 0.00000
35 1.6919 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3502 2.00000
2 -24.0229 2.00000
3 -23.6300 2.00000
4 -23.3019 2.00000
5 -14.1405 2.00000
6 -13.4492 2.00000
7 -12.6267 2.00000
8 -11.5391 2.00000
9 -10.4247 2.00000
10 -10.0256 2.00000
11 -9.4759 2.00000
12 -9.3739 2.00000
13 -8.8509 2.00000
14 -8.6854 2.00000
15 -8.4530 2.00000
16 -8.1506 2.00000
17 -7.8602 2.00000
18 -7.3488 2.00000
19 -7.1900 2.00000
20 -7.0570 2.00000
21 -6.8060 2.00000
22 -6.2871 2.00059
23 -6.0356 2.05271
24 -5.9602 2.06911
25 -5.8649 1.90178
26 0.0704 0.00000
27 0.2789 0.00000
28 0.5400 0.00000
29 0.6414 0.00000
30 0.8768 0.00000
31 0.9946 0.00000
32 1.2189 0.00000
33 1.3281 0.00000
34 1.5648 0.00000
35 1.6890 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3498 2.00000
2 -24.0225 2.00000
3 -23.6296 2.00000
4 -23.3015 2.00000
5 -14.1393 2.00000
6 -13.4491 2.00000
7 -12.6290 2.00000
8 -11.5385 2.00000
9 -10.4192 2.00000
10 -10.0252 2.00000
11 -9.4752 2.00000
12 -9.3808 2.00000
13 -8.8489 2.00000
14 -8.6866 2.00000
15 -8.4536 2.00000
16 -8.1513 2.00000
17 -7.8604 2.00000
18 -7.3467 2.00000
19 -7.1853 2.00000
20 -7.0533 2.00000
21 -6.8040 2.00000
22 -6.2894 2.00055
23 -6.0359 2.05258
24 -5.9587 2.06870
25 -5.8601 1.88319
26 0.0179 0.00000
27 0.3081 0.00000
28 0.4958 0.00000
29 0.5867 0.00000
30 0.9566 0.00000
31 1.1567 0.00000
32 1.2158 0.00000
33 1.3214 0.00000
34 1.4716 0.00000
35 1.6582 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
13.668 -16.746 -0.049 -0.021 0.009 0.062 0.026 -0.011
-16.746 20.547 0.063 0.027 -0.011 -0.079 -0.034 0.014
-0.049 0.063 -10.242 0.014 -0.038 12.649 -0.019 0.051
-0.021 0.027 0.014 -10.242 0.061 -0.019 12.650 -0.081
0.009 -0.011 -0.038 0.061 -10.327 0.051 -0.081 12.763
0.062 -0.079 12.649 -0.019 0.051 -15.542 0.025 -0.069
0.026 -0.034 -0.019 12.650 -0.081 0.025 -15.542 0.109
-0.011 0.014 0.051 -0.081 12.763 -0.069 0.109 -15.695
total augmentation occupancy for first ion, spin component: 1
3.019 0.577 0.174 0.073 -0.028 0.070 0.030 -0.011
0.577 0.142 0.160 0.068 -0.027 0.032 0.014 -0.005
0.174 0.160 2.289 -0.023 0.075 0.291 -0.018 0.052
0.073 0.068 -0.023 2.289 -0.129 -0.018 0.289 -0.085
-0.028 -0.027 0.075 -0.129 2.457 0.052 -0.085 0.405
0.070 0.032 0.291 -0.018 0.052 0.041 -0.005 0.015
0.030 0.014 -0.018 0.289 -0.085 -0.005 0.042 -0.024
-0.011 -0.005 0.052 -0.085 0.405 0.015 -0.024 0.075
------------------------ 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 -70.59326 1204.43024 -135.47563 -78.60241 -61.92113 -655.77743
Hartree 719.86884 1564.03468 685.43022 -58.87394 -39.51321 -470.07574
E(xc) -204.67296 -203.44982 -204.67741 -0.00052 -0.03178 -0.40666
Local -1244.37262 -3303.37770 -1145.93946 137.10592 101.13616 1113.22214
n-local 16.37918 16.53877 16.58965 -1.12362 -0.79703 0.04028
augment 8.18838 5.57727 8.21644 0.12672 0.07742 0.44137
Kinetic 766.40280 704.83403 767.50136 3.00420 0.97900 11.05122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2665817 -3.8794706 -0.8217747 1.6363529 -0.0705754 -1.5048204
in kB -2.0292884 -6.2155999 -1.3166288 2.6217275 -0.1130744 -2.4109891
external PRESSURE = -3.1871724 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
-----------------------------------------------------------------------------------------------
-.417E+02 0.199E+03 0.630E+02 0.452E+02 -.219E+03 -.716E+02 -.359E+01 0.200E+02 0.859E+01 0.404E-04 -.427E-03 -.651E-04
-.530E+02 -.421E+02 0.140E+03 0.419E+02 0.390E+02 -.150E+03 0.113E+02 0.303E+01 0.969E+01 0.300E-03 0.904E-04 0.173E-03
0.344E+02 0.586E+02 -.150E+03 -.224E+02 -.600E+02 0.159E+03 -.121E+02 0.142E+01 -.862E+01 -.995E-04 -.237E-03 -.722E-05
0.690E+02 -.139E+03 0.279E+02 -.628E+02 0.120E+03 -.558E+02 -.613E+01 0.196E+02 0.277E+02 0.176E-03 -.239E-03 -.222E-03
0.118E+03 0.143E+03 -.136E+02 -.121E+03 -.145E+03 0.130E+02 0.224E+01 0.169E+01 0.532E+00 0.715E-04 -.338E-03 -.188E-03
-.171E+03 0.558E+02 0.367E+02 0.175E+03 -.582E+02 -.357E+02 -.378E+01 0.239E+01 -.101E+01 0.207E-03 -.729E-03 0.205E-03
0.979E+02 -.501E+02 -.159E+03 -.100E+03 0.517E+02 0.161E+03 0.187E+01 -.200E+01 -.170E+01 -.446E-07 0.299E-03 -.173E-03
-.458E+02 -.142E+03 0.571E+02 0.448E+02 0.147E+03 -.571E+02 0.533E+00 -.509E+01 -.634E-01 -.255E-05 0.647E-03 0.559E-04
0.109E+02 0.420E+02 -.282E+02 -.110E+02 -.446E+02 0.302E+02 0.104E+00 0.255E+01 -.187E+01 0.354E-05 -.162E-04 -.242E-04
0.457E+02 0.160E+02 0.269E+02 -.483E+02 -.160E+02 -.290E+02 0.250E+01 -.725E-02 0.198E+01 0.127E-05 -.346E-04 0.147E-04
-.338E+02 0.260E+02 0.350E+02 0.353E+02 -.275E+02 -.376E+02 -.153E+01 0.174E+01 0.225E+01 0.195E-04 -.623E-04 -.305E-05
-.453E+02 0.453E+01 -.290E+02 0.475E+02 -.407E+01 0.317E+02 -.203E+01 -.130E+00 -.246E+01 0.282E-04 -.492E-04 0.137E-04
0.501E+02 -.341E+01 -.180E+02 -.532E+02 0.321E+01 0.183E+02 0.314E+01 0.182E+00 -.255E+00 -.213E-04 -.296E-04 0.244E-05
-.896E+01 -.150E+02 -.483E+02 0.103E+02 0.158E+02 0.509E+02 -.138E+01 -.687E+00 -.272E+01 0.165E-04 -.354E-05 0.204E-04
0.249E+02 -.312E+02 0.252E+02 -.277E+02 0.321E+02 -.256E+02 0.287E+01 -.120E+01 0.143E+00 0.468E-04 0.181E-04 0.287E-04
-.211E+02 -.244E+02 0.348E+02 0.228E+02 0.255E+02 -.371E+02 -.131E+01 -.115E+01 0.254E+01 0.607E-05 0.457E-04 0.256E-05
-.293E+02 -.287E+02 -.253E+02 0.306E+02 0.297E+02 0.278E+02 -.967E+00 -.845E+00 -.277E+01 -.139E-04 0.321E-04 -.144E-04
0.722E+01 -.103E+03 -.757E+01 -.699E+01 0.110E+03 0.781E+01 -.320E+00 -.790E+01 -.122E+00 0.211E-04 -.249E-03 -.292E-04
-----------------------------------------------------------------------------------------------
0.854E+01 -.336E+02 -.318E+02 -.480E-13 0.711E-13 -.409E-13 -.853E+01 0.336E+02 0.318E+02 0.800E-03 -.128E-02 -.210E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69483 2.33408 4.80027 -0.124882 -0.216042 -0.007659
5.32524 4.75834 3.86253 0.202897 -0.122742 -0.131408
3.33103 3.75966 6.58637 -0.039555 0.050015 0.292165
3.12358 6.23570 5.84962 0.081709 1.105830 -0.183249
3.32045 2.40719 5.68027 -0.059068 -0.127140 -0.063933
5.92891 3.31173 4.34400 -0.136342 0.038115 -0.072161
2.74737 5.21419 7.05925 -0.239260 -0.332842 0.530051
5.26410 6.41754 3.88783 -0.436455 0.153093 0.034983
3.27160 1.20840 6.55774 0.032912 -0.017170 0.080544
2.15401 2.41167 4.76567 -0.131985 0.019887 -0.105570
6.62453 2.54847 3.28678 0.021313 0.178950 -0.378800
6.86537 3.40796 5.48434 0.105590 0.323753 0.236694
1.26754 5.12466 7.19177 -0.040072 -0.018156 0.095822
3.40421 5.55728 8.35787 -0.049010 0.038215 -0.094793
3.89381 6.99950 3.79940 0.127805 -0.244048 -0.304677
5.94830 6.96020 2.67724 0.412710 -0.109622 0.178829
5.78121 6.85026 5.22273 0.360253 0.136840 -0.222908
3.15476 7.21833 5.89691 -0.088563 -0.856937 0.116070
-----------------------------------------------------------------------------------
total drift: 0.012035 0.003541 -0.002272
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0667594458 eV
energy without entropy= -90.1052628719 energy(sigma->0) = -90.07959392
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.976 0.006 4.220
2 1.230 2.973 0.004 4.208
3 1.233 2.989 0.004 4.226
4 1.242 2.961 0.009 4.213
5 0.673 0.971 0.318 1.961
6 0.671 0.965 0.312 1.947
7 0.673 0.972 0.314 1.959
8 0.684 0.968 0.200 1.853
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.153 0.001 0.000 0.154
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.148 0.005 0.000 0.153
--------------------------------------------------
tot 9.16 15.79 1.17 26.12
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.337
User time (sec): 162.501
System time (sec): 0.836
Elapsed time (sec): 163.507
Maximum memory used (kb): 889416.
Average memory used (kb): N/A
Minor page faults: 183530
Major page faults: 0
Voluntary context switches: 2888