./iterations/neb0_image04_iter133_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 02:41:09
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 0.466 0.240 0.488- 5 1.64 6 1.65
2 0.526 0.491 0.408- 6 1.65 8 1.65
3 0.315 0.354 0.681- 7 1.64 5 1.65
4 0.333 0.601 0.576- 18 0.96 7 1.65
5 0.328 0.228 0.575- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.587 0.342 0.441- 11 1.49 12 1.49 2 1.65 1 1.65
7 0.275 0.512 0.701- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.535 0.655 0.402- 16 1.48 17 1.48 15 1.50 2 1.65
9 0.331 0.103 0.655- 5 1.49
10 0.210 0.229 0.483- 5 1.50
11 0.645 0.280 0.319- 6 1.49
12 0.686 0.354 0.551- 6 1.49
13 0.127 0.527 0.703- 7 1.49
14 0.341 0.557 0.826- 7 1.48
15 0.409 0.735 0.398- 8 1.50
16 0.595 0.686 0.270- 8 1.48
17 0.620 0.704 0.514- 8 1.48
18 0.281 0.674 0.540- 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)
0.466204240 0.239980150 0.488373290
0.525577710 0.490850560 0.407804490
0.314755250 0.353810570 0.680877670
0.333134570 0.601301240 0.575500440
0.327575380 0.228274120 0.575005010
0.586682830 0.341694680 0.440825350
0.275101690 0.511602660 0.701105840
0.535420570 0.655057230 0.402127370
0.331417180 0.102513310 0.655477660
0.209784650 0.229282430 0.482807270
0.644913940 0.280189560 0.318802250
0.686304270 0.354025800 0.550593710
0.127441080 0.527421800 0.703473260
0.340549760 0.557308520 0.826090300
0.408849980 0.735378500 0.397925540
0.595257720 0.685653090 0.270259750
0.619712240 0.703692950 0.514065130
0.281403010 0.674480750 0.539943690
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)
0.46620424 0.23998015 0.48837329
0.52557771 0.49085056 0.40780449
0.31475525 0.35381057 0.68087767
0.33313457 0.60130124 0.57550044
0.32757538 0.22827412 0.57500501
0.58668283 0.34169468 0.44082535
0.27510169 0.51160266 0.70110584
0.53542057 0.65505723 0.40212737
0.33141718 0.10251331 0.65547766
0.20978465 0.22928243 0.48280727
0.64491394 0.28018956 0.31880225
0.68630427 0.35402580 0.55059371
0.12744108 0.52742180 0.70347326
0.34054976 0.55730852 0.82609030
0.40884998 0.73537850 0.39792554
0.59525772 0.68565309 0.27025975
0.61971224 0.70369295 0.51406513
0.28140301 0.67448075 0.53994369
position of ions in cartesian coordinates (Angst):
4.66204240 2.39980150 4.88373290
5.25577710 4.90850560 4.07804490
3.14755250 3.53810570 6.80877670
3.33134570 6.01301240 5.75500440
3.27575380 2.28274120 5.75005010
5.86682830 3.41694680 4.40825350
2.75101690 5.11602660 7.01105840
5.35420570 6.55057230 4.02127370
3.31417180 1.02513310 6.55477660
2.09784650 2.29282430 4.82807270
6.44913940 2.80189560 3.18802250
6.86304270 3.54025800 5.50593710
1.27441080 5.27421800 7.03473260
3.40549760 5.57308520 8.26090300
4.08849980 7.35378500 3.97925540
5.95257720 6.85653090 2.70259750
6.19712240 7.03692950 5.14065130
2.81403010 6.74480750 5.39943690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3696914E+03 (-0.1431595E+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 = 1024.46205644
-Hartree energ DENC = -2817.25086074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15164335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00266760
eigenvalues EBANDS = -270.39355441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.69143503 eV
energy without entropy = 369.69410263 energy(sigma->0) = 369.69232423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3651408E+03 (-0.3519102E+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 = 1024.46205644
-Hartree energ DENC = -2817.25086074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15164335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00220880
eigenvalues EBANDS = -635.53925533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.55061051 eV
energy without entropy = 4.54840171 energy(sigma->0) = 4.54987425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1000504E+03 (-0.9972300E+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 = 1024.46205644
-Hartree energ DENC = -2817.25086074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15164335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02476433
eigenvalues EBANDS = -735.61225693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49983556 eV
energy without entropy = -95.52459989 energy(sigma->0) = -95.50809034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4467286E+01 (-0.4456210E+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 = 1024.46205644
-Hartree energ DENC = -2817.25086074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15164335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03679974
eigenvalues EBANDS = -740.09157866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96712188 eV
energy without entropy = -100.00392162 energy(sigma->0) = -99.97938846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8676769E-01 (-0.8672208E-01)
number of electron 49.9999937 magnetization
augmentation part 2.6743244 magnetization
Broyden mixing:
rms(total) = 0.22235E+01 rms(broyden)= 0.22225E+01
rms(prec ) = 0.27337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2817.25086074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15164335
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03605218
eigenvalues EBANDS = -740.17759879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05388957 eV
energy without entropy = -100.08994175 energy(sigma->0) = -100.06590696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8581235E+01 (-0.3023873E+01)
number of electron 49.9999946 magnetization
augmentation part 2.1190845 magnetization
Broyden mixing:
rms(total) = 0.11621E+01 rms(broyden)= 0.11617E+01
rms(prec ) = 0.12987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
1.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2920.13632327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82618724
PAW double counting = 3105.80169145 -3044.21481137
entropy T*S EENTRO = 0.02884835
eigenvalues EBANDS = -633.87545434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47265431 eV
energy without entropy = -91.50150266 energy(sigma->0) = -91.48227043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8569705E+00 (-0.1773975E+00)
number of electron 49.9999947 magnetization
augmentation part 2.0314899 magnetization
Broyden mixing:
rms(total) = 0.48046E+00 rms(broyden)= 0.48039E+00
rms(prec ) = 0.58952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
1.1318 1.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2947.38610479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94907442
PAW double counting = 4734.69493631 -4673.23479331
entropy T*S EENTRO = 0.02995981
eigenvalues EBANDS = -607.76596393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61568386 eV
energy without entropy = -90.64564367 energy(sigma->0) = -90.62567046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4000065E+00 (-0.5570099E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0525979 magnetization
Broyden mixing:
rms(total) = 0.16476E+00 rms(broyden)= 0.16474E+00
rms(prec ) = 0.23016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.1733 1.1085 1.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2963.23965564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.20882921
PAW double counting = 5457.94223390 -5396.49014510
entropy T*S EENTRO = 0.03027855
eigenvalues EBANDS = -592.76442593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21567737 eV
energy without entropy = -90.24595592 energy(sigma->0) = -90.22577022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9404870E-01 (-0.1315853E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0562982 magnetization
Broyden mixing:
rms(total) = 0.43946E-01 rms(broyden)= 0.43924E-01
rms(prec ) = 0.90806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
2.3557 1.1174 1.1174 1.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2979.37531200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20468043
PAW double counting = 5738.74732169 -5677.34667529
entropy T*S EENTRO = 0.02692271
eigenvalues EBANDS = -577.47577386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12162868 eV
energy without entropy = -90.14855139 energy(sigma->0) = -90.13060292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8379201E-02 (-0.4285312E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0469202 magnetization
Broyden mixing:
rms(total) = 0.33376E-01 rms(broyden)= 0.33363E-01
rms(prec ) = 0.60990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
2.2250 2.2250 0.9661 1.1895 1.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2987.53692384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54535326
PAW double counting = 5772.45674057 -5711.06905752
entropy T*S EENTRO = 0.02581348
eigenvalues EBANDS = -569.63238307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11324948 eV
energy without entropy = -90.13906296 energy(sigma->0) = -90.12185397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5206520E-02 (-0.1729372E-02)
number of electron 49.9999947 magnetization
augmentation part 2.0542547 magnetization
Broyden mixing:
rms(total) = 0.19741E-01 rms(broyden)= 0.19728E-01
rms(prec ) = 0.38393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
2.4868 2.3555 0.9764 0.9764 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2989.68019713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50360781
PAW double counting = 5709.29652199 -5647.86445446
entropy T*S EENTRO = 0.02807292
eigenvalues EBANDS = -567.49921476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11845600 eV
energy without entropy = -90.14652891 energy(sigma->0) = -90.12781364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5758981E-03 (-0.5000275E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0512859 magnetization
Broyden mixing:
rms(total) = 0.14550E-01 rms(broyden)= 0.14548E-01
rms(prec ) = 0.27224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.6431 2.6431 0.9242 1.1692 1.1692 1.0649 1.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2992.53730347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61423853
PAW double counting = 5725.73457407 -5664.30677681
entropy T*S EENTRO = 0.02708256
eigenvalues EBANDS = -564.74805441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11903189 eV
energy without entropy = -90.14611446 energy(sigma->0) = -90.12805942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4343118E-02 (-0.7955132E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0489334 magnetization
Broyden mixing:
rms(total) = 0.11908E-01 rms(broyden)= 0.11894E-01
rms(prec ) = 0.19552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.9633 2.3596 1.6429 1.1813 1.1813 0.9514 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2994.11047557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62799685
PAW double counting = 5716.11551182 -5654.67904260
entropy T*S EENTRO = 0.02463927
eigenvalues EBANDS = -563.19921242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12337501 eV
energy without entropy = -90.14801428 energy(sigma->0) = -90.13158810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2441039E-02 (-0.1189026E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0489975 magnetization
Broyden mixing:
rms(total) = 0.86706E-02 rms(broyden)= 0.86698E-02
rms(prec ) = 0.13617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6711
4.1732 2.4485 2.2549 1.1655 1.1655 0.9277 0.9947 0.9550 0.9550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.10306546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65161247
PAW double counting = 5719.08854231 -5657.64948250
entropy T*S EENTRO = 0.02437573
eigenvalues EBANDS = -562.23500623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12581605 eV
energy without entropy = -90.15019178 energy(sigma->0) = -90.13394129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2359858E-02 (-0.8286983E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0492902 magnetization
Broyden mixing:
rms(total) = 0.29972E-02 rms(broyden)= 0.29931E-02
rms(prec ) = 0.63774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7807
5.2098 2.7204 2.1760 1.4965 1.1547 1.1547 0.9549 0.9549 0.9928 0.9928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.76538208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65612455
PAW double counting = 5715.11045574 -5653.67035358
entropy T*S EENTRO = 0.02409563
eigenvalues EBANDS = -561.58032381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12817591 eV
energy without entropy = -90.15227154 energy(sigma->0) = -90.13620779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2447240E-02 (-0.4235882E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0494332 magnetization
Broyden mixing:
rms(total) = 0.31179E-02 rms(broyden)= 0.31146E-02
rms(prec ) = 0.49214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7843
5.5464 2.6774 2.5043 1.6410 0.9874 0.9874 1.1414 1.1414 1.0546 1.0546
0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.83535091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64614937
PAW double counting = 5713.80288109 -5652.36346811
entropy T*S EENTRO = 0.02354192
eigenvalues EBANDS = -561.50158414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13062315 eV
energy without entropy = -90.15416507 energy(sigma->0) = -90.13847046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8735676E-03 (-0.9278245E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0495507 magnetization
Broyden mixing:
rms(total) = 0.28944E-02 rms(broyden)= 0.28914E-02
rms(prec ) = 0.45011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
5.9633 3.1694 2.6675 1.7720 1.0192 1.0192 1.1897 1.1897 1.3151 0.9868
0.8263 0.8263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.89171264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64640414
PAW double counting = 5714.98816416 -5653.54871766
entropy T*S EENTRO = 0.02263722
eigenvalues EBANDS = -561.44547957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13149672 eV
energy without entropy = -90.15413394 energy(sigma->0) = -90.13904246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) :-0.3633252E-03 (-0.2025846E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0495726 magnetization
Broyden mixing:
rms(total) = 0.20449E-02 rms(broyden)= 0.20413E-02
rms(prec ) = 0.36573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7353
5.9854 3.1624 2.6674 1.8743 1.0195 1.0195 1.2757 1.1652 1.1652 0.9844
0.8713 0.6843 0.6843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.88683009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64531781
PAW double counting = 5715.44466670 -5654.00529660
entropy T*S EENTRO = 0.02176060
eigenvalues EBANDS = -561.44868610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13186004 eV
energy without entropy = -90.15362064 energy(sigma->0) = -90.13911358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2910038E-04 (-0.4016206E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0494931 magnetization
Broyden mixing:
rms(total) = 0.19597E-02 rms(broyden)= 0.19593E-02
rms(prec ) = 0.35481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7442
6.0584 3.2488 2.6759 1.4420 1.4420 1.4807 1.4807 0.9994 0.9994 1.1668
1.1668 0.9540 0.8330 0.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.88651613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64518719
PAW double counting = 5715.38577170 -5653.94644399
entropy T*S EENTRO = 0.02166307
eigenvalues EBANDS = -561.44875862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13188914 eV
energy without entropy = -90.15355221 energy(sigma->0) = -90.13911017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.6658945E-04 (-0.3906233E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0493885 magnetization
Broyden mixing:
rms(total) = 0.21101E-02 rms(broyden)= 0.21089E-02
rms(prec ) = 0.37571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
6.1216 3.4690 2.7240 1.7747 1.7747 1.4097 1.4097 1.0157 1.0157 1.1663
1.1663 0.9586 0.8117 0.4288 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.89983594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64615554
PAW double counting = 5716.70790707 -5655.26888144
entropy T*S EENTRO = 0.02123404
eigenvalues EBANDS = -561.43574264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13195573 eV
energy without entropy = -90.15318977 energy(sigma->0) = -90.13903375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2527195E-04 (-0.1023472E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0493204 magnetization
Broyden mixing:
rms(total) = 0.22729E-02 rms(broyden)= 0.22726E-02
rms(prec ) = 0.39151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
6.1469 3.4694 2.7230 1.7291 1.7291 1.4264 1.4264 1.0158 1.0158 1.1664
1.1664 0.9591 0.8096 0.4480 0.4480 0.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.89947578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64626445
PAW double counting = 5716.83837386 -5655.39940483
entropy T*S EENTRO = 0.02103611
eigenvalues EBANDS = -561.43598244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13198100 eV
energy without entropy = -90.15301711 energy(sigma->0) = -90.13899304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) : 0.1338510E-04 (-0.2145825E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0493219 magnetization
Broyden mixing:
rms(total) = 0.23108E-02 rms(broyden)= 0.23106E-02
rms(prec ) = 0.38458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6736
6.2540 3.5038 2.1307 2.7110 1.7214 1.7214 1.1714 1.1714 1.1570 1.1570
1.0669 1.0669 0.9566 0.7787 0.7352 0.7352 0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.90561185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64651660
PAW double counting = 5717.52565481 -5656.08681288
entropy T*S EENTRO = 0.02136499
eigenvalues EBANDS = -561.43028692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13196762 eV
energy without entropy = -90.15333261 energy(sigma->0) = -90.13908928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 914
total energy-change (2. order) :-0.5323808E-04 (-0.1827822E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0493358 magnetization
Broyden mixing:
rms(total) = 0.40667E-02 rms(broyden)= 0.40592E-02
rms(prec ) = 0.53120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8352
5.4479 6.4734 3.5786 2.7055 1.9488 1.9488 0.9313 0.9313 0.9800 0.9800
1.1742 1.1742 0.9659 0.9624 0.9624 0.7107 0.7107 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.92727198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64698307
PAW double counting = 5721.15838223 -5659.72034094
entropy T*S EENTRO = 0.02347549
eigenvalues EBANDS = -561.41045636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13202086 eV
energy without entropy = -90.15549634 energy(sigma->0) = -90.13984602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7190573E-04 (-0.2624302E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0492369 magnetization
Broyden mixing:
rms(total) = 0.49514E-02 rms(broyden)= 0.49447E-02
rms(prec ) = 0.59916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
8.3216 6.5382 3.6248 2.6509 1.9958 1.9958 0.9244 0.9244 0.9937 0.9937
1.1858 1.1858 0.9931 0.9931 0.9630 0.6962 0.6962 0.5848 0.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.94257730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64702025
PAW double counting = 5722.35856008 -5660.92110721
entropy T*S EENTRO = 0.02550738
eigenvalues EBANDS = -561.39670360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13209276 eV
energy without entropy = -90.15760014 energy(sigma->0) = -90.14059522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4278169E-04 (-0.2023399E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0490893 magnetization
Broyden mixing:
rms(total) = 0.49393E-02 rms(broyden)= 0.49368E-02
rms(prec ) = 0.61234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9032
9.3021 6.5402 3.6585 2.6598 1.9944 1.9944 0.8826 0.8826 0.9982 0.9982
1.1794 1.1794 1.0107 1.0107 0.9629 0.6872 0.6872 0.4522 0.4920 0.4920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.95577154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64732481
PAW double counting = 5722.20150489 -5660.76436756
entropy T*S EENTRO = 0.02655838
eigenvalues EBANDS = -561.38459215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13213554 eV
energy without entropy = -90.15869392 energy(sigma->0) = -90.14098834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1175755E-04 (-0.3395054E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0491794 magnetization
Broyden mixing:
rms(total) = 0.51358E-02 rms(broyden)= 0.51355E-02
rms(prec ) = 0.63812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8380
9.6702 6.5573 3.6536 2.6547 1.9912 1.9912 1.1799 1.1799 0.9994 0.9994
1.0158 1.0158 0.9634 0.8724 0.8724 0.6975 0.6975 0.4485 0.5009 0.5009
0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.96062983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64741835
PAW double counting = 5722.34631880 -5660.90919591
entropy T*S EENTRO = 0.02678540
eigenvalues EBANDS = -561.38005175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13214730 eV
energy without entropy = -90.15893270 energy(sigma->0) = -90.14107577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2809138E-06 (-0.3767815E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0491794 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.46205644
-Hartree energ DENC = -2995.95928575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64738779
PAW double counting = 5722.36497568 -5660.92784023
entropy T*S EENTRO = 0.02673233
eigenvalues EBANDS = -561.38132503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13214758 eV
energy without entropy = -90.15887992 energy(sigma->0) = -90.14105836
--------------------------------------------------------------------------------------------------------
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 -79.6765 2 -79.5235 3 -79.6152 4 -79.7643 5 -93.1193
6 -93.1125 7 -92.9731 8 -92.5822 9 -39.6438 10 -39.6151
11 -39.6848 12 -39.6808 13 -39.5489 14 -39.4925 15 -39.5362
16 -39.3129 17 -39.5895 18 -44.1954
E-fermi : -5.7078 XC(G=0): -2.5958 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3640 2.00000
2 -23.9885 2.00000
3 -23.6042 2.00000
4 -23.2714 2.00000
5 -14.0793 2.00000
6 -13.3406 2.00000
7 -12.6834 2.00000
8 -11.5289 2.00000
9 -10.4679 2.00000
10 -9.9877 2.00000
11 -9.3899 2.00000
12 -9.2564 2.00000
13 -8.9176 2.00000
14 -8.8793 2.00000
15 -8.3141 2.00000
16 -8.1246 2.00000
17 -7.9012 2.00000
18 -7.3365 2.00000
19 -7.2216 2.00000
20 -6.9480 2.00000
21 -6.7721 2.00000
22 -6.3011 2.00023
23 -6.1302 2.01097
24 -6.0146 2.05224
25 -5.8518 1.93330
26 -0.0160 0.00000
27 0.2409 0.00000
28 0.5114 0.00000
29 0.6327 0.00000
30 0.9098 0.00000
31 1.2527 0.00000
32 1.3437 0.00000
33 1.5532 0.00000
34 1.6189 0.00000
35 1.7548 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3646 2.00000
2 -23.9891 2.00000
3 -23.6047 2.00000
4 -23.2718 2.00000
5 -14.0796 2.00000
6 -13.3410 2.00000
7 -12.6837 2.00000
8 -11.5296 2.00000
9 -10.4668 2.00000
10 -9.9888 2.00000
11 -9.3924 2.00000
12 -9.2562 2.00000
13 -8.9169 2.00000
14 -8.8793 2.00000
15 -8.3147 2.00000
16 -8.1254 2.00000
17 -7.9021 2.00000
18 -7.3368 2.00000
19 -7.2222 2.00000
20 -6.9503 2.00000
21 -6.7729 2.00000
22 -6.3024 2.00022
23 -6.1324 2.01054
24 -6.0102 2.05422
25 -5.8566 1.94849
26 0.1563 0.00000
27 0.2781 0.00000
28 0.4997 0.00000
29 0.6463 0.00000
30 0.7851 0.00000
31 1.0193 0.00000
32 1.3278 0.00000
33 1.4035 0.00000
34 1.6233 0.00000
35 1.6963 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3644 2.00000
2 -23.9890 2.00000
3 -23.6047 2.00000
4 -23.2719 2.00000
5 -14.0789 2.00000
6 -13.3408 2.00000
7 -12.6857 2.00000
8 -11.5297 2.00000
9 -10.4626 2.00000
10 -9.9896 2.00000
11 -9.3920 2.00000
12 -9.2635 2.00000
13 -8.9172 2.00000
14 -8.8749 2.00000
15 -8.3152 2.00000
16 -8.1273 2.00000
17 -7.9035 2.00000
18 -7.3370 2.00000
19 -7.2202 2.00000
20 -6.9482 2.00000
21 -6.7704 2.00000
22 -6.2936 2.00028
23 -6.1403 2.00914
24 -6.0164 2.05141
25 -5.8487 1.92264
26 0.0211 0.00000
27 0.3108 0.00000
28 0.4464 0.00000
29 0.6756 0.00000
30 1.0008 0.00000
31 1.0610 0.00000
32 1.2083 0.00000
33 1.5876 0.00000
34 1.6011 0.00000
35 1.7169 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3646 2.00000
2 -23.9889 2.00000
3 -23.6047 2.00000
4 -23.2719 2.00000
5 -14.0795 2.00000
6 -13.3408 2.00000
7 -12.6838 2.00000
8 -11.5297 2.00000
9 -10.4678 2.00000
10 -9.9883 2.00000
11 -9.3906 2.00000
12 -9.2568 2.00000
13 -8.9181 2.00000
14 -8.8798 2.00000
15 -8.3134 2.00000
16 -8.1265 2.00000
17 -7.9019 2.00000
18 -7.3367 2.00000
19 -7.2230 2.00000
20 -6.9489 2.00000
21 -6.7720 2.00000
22 -6.3016 2.00022
23 -6.1303 2.01093
24 -6.0153 2.05190
25 -5.8538 1.93967
26 0.0682 0.00000
27 0.2455 0.00000
28 0.5129 0.00000
29 0.6549 0.00000
30 0.7874 0.00000
31 1.2360 0.00000
32 1.3063 0.00000
33 1.4948 0.00000
34 1.5925 0.00000
35 1.7455 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3644 2.00000
2 -23.9891 2.00000
3 -23.6047 2.00000
4 -23.2717 2.00000
5 -14.0788 2.00000
6 -13.3408 2.00000
7 -12.6857 2.00000
8 -11.5298 2.00000
9 -10.4611 2.00000
10 -9.9902 2.00000
11 -9.3941 2.00000
12 -9.2628 2.00000
13 -8.9161 2.00000
14 -8.8742 2.00000
15 -8.3152 2.00000
16 -8.1275 2.00000
17 -7.9039 2.00000
18 -7.3365 2.00000
19 -7.2199 2.00000
20 -6.9501 2.00000
21 -6.7702 2.00000
22 -6.2945 2.00027
23 -6.1416 2.00892
24 -6.0114 2.05370
25 -5.8526 1.93592
26 0.1743 0.00000
27 0.3139 0.00000
28 0.5733 0.00000
29 0.5790 0.00000
30 0.8373 0.00000
31 1.1274 0.00000
32 1.2093 0.00000
33 1.3896 0.00000
34 1.5107 0.00000
35 1.6427 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3645 2.00000
2 -23.9890 2.00000
3 -23.6047 2.00000
4 -23.2718 2.00000
5 -14.0788 2.00000
6 -13.3408 2.00000
7 -12.6857 2.00000
8 -11.5297 2.00000
9 -10.4622 2.00000
10 -9.9895 2.00000
11 -9.3921 2.00000
12 -9.2634 2.00000
13 -8.9174 2.00000
14 -8.8750 2.00000
15 -8.3140 2.00000
16 -8.1287 2.00000
17 -7.9036 2.00000
18 -7.3366 2.00000
19 -7.2205 2.00000
20 -6.9486 2.00000
21 -6.7695 2.00000
22 -6.2935 2.00028
23 -6.1399 2.00920
24 -6.0164 2.05140
25 -5.8497 1.92623
26 0.0539 0.00000
27 0.2902 0.00000
28 0.5523 0.00000
29 0.6828 0.00000
30 0.9340 0.00000
31 1.0728 0.00000
32 1.3152 0.00000
33 1.4597 0.00000
34 1.5318 0.00000
35 1.5849 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3645 2.00000
2 -23.9889 2.00000
3 -23.6047 2.00000
4 -23.2719 2.00000
5 -14.0796 2.00000
6 -13.3409 2.00000
7 -12.6838 2.00000
8 -11.5298 2.00000
9 -10.4664 2.00000
10 -9.9888 2.00000
11 -9.3924 2.00000
12 -9.2561 2.00000
13 -8.9171 2.00000
14 -8.8795 2.00000
15 -8.3136 2.00000
16 -8.1268 2.00000
17 -7.9021 2.00000
18 -7.3364 2.00000
19 -7.2228 2.00000
20 -6.9504 2.00000
21 -6.7719 2.00000
22 -6.3019 2.00022
23 -6.1317 2.01067
24 -6.0103 2.05419
25 -5.8577 1.95180
26 0.1660 0.00000
27 0.3166 0.00000
28 0.5398 0.00000
29 0.6891 0.00000
30 0.8077 0.00000
31 1.0630 0.00000
32 1.2623 0.00000
33 1.4039 0.00000
34 1.5348 0.00000
35 1.6123 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3641 2.00000
2 -23.9885 2.00000
3 -23.6043 2.00000
4 -23.2715 2.00000
5 -14.0787 2.00000
6 -13.3406 2.00000
7 -12.6855 2.00000
8 -11.5295 2.00000
9 -10.4605 2.00000
10 -9.9899 2.00000
11 -9.3938 2.00000
12 -9.2625 2.00000
13 -8.9160 2.00000
14 -8.8742 2.00000
15 -8.3137 2.00000
16 -8.1285 2.00000
17 -7.9035 2.00000
18 -7.3356 2.00000
19 -7.2197 2.00000
20 -6.9495 2.00000
21 -6.7689 2.00000
22 -6.2935 2.00028
23 -6.1406 2.00909
24 -6.0111 2.05385
25 -5.8531 1.93758
26 0.1841 0.00000
27 0.3071 0.00000
28 0.5961 0.00000
29 0.6178 0.00000
30 0.9348 0.00000
31 1.1790 0.00000
32 1.2725 0.00000
33 1.3678 0.00000
34 1.4345 0.00000
35 1.6548 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
13.678 -16.759 -0.042 -0.019 0.010 0.053 0.024 -0.013
-16.759 20.564 0.054 0.025 -0.013 -0.068 -0.031 0.016
-0.042 0.054 -10.255 0.020 -0.047 12.669 -0.027 0.063
-0.019 0.025 0.020 -10.250 0.060 -0.027 12.662 -0.080
0.010 -0.013 -0.047 0.060 -10.334 0.063 -0.080 12.774
0.053 -0.068 12.669 -0.027 0.063 -15.569 0.036 -0.084
0.024 -0.031 -0.027 12.662 -0.080 0.036 -15.560 0.108
-0.013 0.016 0.063 -0.080 12.774 -0.084 0.108 -15.711
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.146 0.067 -0.035 0.059 0.027 -0.014
0.572 0.139 0.137 0.062 -0.032 0.027 0.012 -0.006
0.146 0.137 2.286 -0.037 0.091 0.292 -0.027 0.064
0.067 0.062 -0.037 2.289 -0.122 -0.027 0.286 -0.083
-0.035 -0.032 0.091 -0.122 2.442 0.064 -0.083 0.399
0.059 0.027 0.292 -0.027 0.064 0.042 -0.008 0.018
0.027 0.012 -0.027 0.286 -0.083 -0.008 0.042 -0.023
-0.014 -0.006 0.064 -0.083 0.399 0.018 -0.023 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 -2.44196 1186.06940 -159.16755 -32.96819 -134.19365 -673.37569
Hartree 758.77217 1575.49401 661.41761 -15.36702 -72.51541 -490.37701
E(xc) -204.44169 -203.58394 -204.60971 -0.08221 -0.25246 -0.43844
Local -1342.15796 -3307.03598 -1096.28309 40.07905 195.75267 1153.99622
n-local 15.03824 16.54082 16.39718 -0.87863 0.04797 1.35822
augment 7.80503 6.08841 8.03887 0.67796 0.60229 0.13803
Kinetic 757.77272 714.97622 765.40119 9.12770 10.23737 7.25692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1203920 -3.9179900 -1.2724415 0.5886602 -0.3212239 -1.4417374
in kB -3.3972439 -6.2773147 -2.0386770 0.9431380 -0.5146577 -2.3099189
external PRESSURE = -3.9044119 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
-----------------------------------------------------------------------------------------------
-.505E+02 0.187E+03 0.659E+02 0.547E+02 -.204E+03 -.738E+02 -.410E+01 0.172E+02 0.791E+01 -.359E-01 -.768E-03 0.268E-01
-.528E+02 -.383E+02 0.127E+03 0.392E+02 0.351E+02 -.132E+03 0.136E+02 0.279E+01 0.516E+01 -.200E-01 0.954E-02 0.185E-02
0.617E+02 0.774E+02 -.175E+03 -.561E+02 -.844E+02 0.192E+03 -.554E+01 0.700E+01 -.169E+02 -.694E-02 0.517E-02 0.175E-01
0.368E+02 -.136E+03 0.202E+00 -.482E+01 0.123E+03 -.954E+01 -.318E+02 0.126E+02 0.947E+01 0.148E-02 -.808E-02 0.135E-01
0.108E+03 0.148E+03 -.292E+01 -.110E+03 -.150E+03 0.266E+01 0.228E+01 0.213E+01 0.394E+00 -.273E-01 0.161E-01 0.270E-01
-.168E+03 0.611E+02 0.450E+02 0.172E+03 -.620E+02 -.450E+02 -.404E+01 0.113E+01 0.136E-01 0.306E-02 0.144E-01 0.764E-03
0.998E+02 -.663E+02 -.145E+03 -.102E+03 0.688E+02 0.147E+03 0.205E+01 -.252E+01 -.183E+01 0.457E-02 -.967E-02 -.940E-02
-.538E+02 -.148E+03 0.547E+02 0.565E+02 0.153E+03 -.567E+02 -.278E+01 -.440E+01 0.182E+01 -.887E-02 0.202E-02 0.455E-02
0.784E+01 0.434E+02 -.252E+02 -.772E+01 -.459E+02 0.269E+02 -.798E-01 0.264E+01 -.171E+01 -.262E-02 0.262E-02 0.119E-02
0.446E+02 0.165E+02 0.274E+02 -.469E+02 -.164E+02 -.293E+02 0.246E+01 -.204E-01 0.191E+01 0.177E-03 0.132E-02 0.358E-02
-.306E+02 0.228E+02 0.401E+02 0.319E+02 -.241E+02 -.427E+02 -.123E+01 0.134E+01 0.263E+01 0.142E-02 -.501E-03 -.227E-02
-.462E+02 0.460E+01 -.274E+02 0.484E+02 -.435E+01 0.298E+02 -.211E+01 -.263E+00 -.234E+01 0.132E-02 0.123E-02 0.276E-02
0.505E+02 -.105E+02 -.147E+02 -.538E+02 0.109E+02 0.148E+02 0.314E+01 -.322E+00 -.463E-01 0.246E-02 -.802E-03 0.106E-02
-.894E+01 -.195E+02 -.486E+02 0.104E+02 0.204E+02 0.514E+02 -.143E+01 -.100E+01 -.270E+01 -.240E-02 -.112E-02 -.250E-02
0.200E+02 -.373E+02 0.207E+02 -.223E+02 0.388E+02 -.209E+02 0.245E+01 -.167E+01 0.139E+00 -.184E-02 -.770E-03 0.204E-02
-.207E+02 -.210E+02 0.392E+02 0.223E+02 0.218E+02 -.422E+02 -.121E+01 -.646E+00 0.281E+01 -.310E-03 0.724E-03 -.589E-03
-.335E+02 -.280E+02 -.220E+02 0.353E+02 0.291E+02 0.244E+02 -.177E+01 -.103E+01 -.238E+01 -.104E-02 0.528E-03 0.115E-02
0.617E+02 -.845E+02 0.334E+02 -.663E+02 0.911E+02 -.368E+02 0.437E+01 -.651E+01 0.331E+01 0.719E-02 -.120E-01 0.750E-02
-----------------------------------------------------------------------------------------------
0.258E+02 -.285E+02 -.770E+01 0.426E-13 0.284E-13 -.107E-12 -.257E+02 0.285E+02 0.761E+01 -.855E-01 0.200E-01 0.966E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66204 2.39980 4.88373 0.059876 0.029668 -0.039070
5.25578 4.90851 4.07804 0.078824 -0.467161 -0.108691
3.14755 3.53811 6.80878 0.065741 -0.030698 -0.089776
3.33135 6.01301 5.75500 0.171986 -0.109378 0.147045
3.27575 2.28274 5.75005 -0.146667 0.057917 0.160503
5.86683 3.41695 4.40825 -0.348874 0.275432 -0.033727
2.75102 5.11603 7.01106 -0.224533 -0.076514 0.315814
5.35421 6.55057 4.02127 -0.084653 0.153177 -0.162652
3.31417 1.02513 6.55478 0.043013 0.092528 -0.092980
2.09785 2.29282 4.82807 0.114608 -0.009586 -0.002297
6.44914 2.80190 3.18802 0.045597 0.075790 -0.040968
6.86304 3.54026 5.50594 0.061425 -0.009257 0.033149
1.27441 5.27422 7.03473 -0.121395 -0.011580 0.096465
3.40550 5.57309 8.26090 -0.020982 -0.070234 0.086798
4.08850 7.35379 3.97926 0.079600 -0.194550 -0.099955
5.95258 6.85653 2.70260 0.354928 0.079889 -0.183968
6.19712 7.03693 5.14065 0.084994 0.085248 0.076963
2.81403 6.74481 5.39944 -0.213487 0.129308 -0.062653
-----------------------------------------------------------------------------------
total drift: -0.006053 0.001184 0.009949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1321475832 eV
energy without entropy= -90.1588799156 energy(sigma->0) = -90.14105836
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.231 2.977 0.004 4.213
3 1.235 2.974 0.005 4.214
4 1.244 2.964 0.010 4.218
5 0.670 0.953 0.305 1.928
6 0.669 0.951 0.304 1.925
7 0.675 0.969 0.305 1.950
8 0.683 0.971 0.210 1.865
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.617
User time (sec): 162.681
System time (sec): 0.936
Elapsed time (sec): 163.781
Maximum memory used (kb): 897144.
Average memory used (kb): N/A
Minor page faults: 163799
Major page faults: 0
Voluntary context switches: 2479