iterations/neb0_image05_iter125_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 02:18:37
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 0.471 0.227 0.488- 5 1.63 6 1.66
2 0.535 0.485 0.434- 6 1.63 8 1.69
3 0.322 0.358 0.668- 7 1.62 5 1.66
4 0.324 0.595 0.535- 18 0.98 7 1.69
5 0.331 0.224 0.571- 9 1.49 10 1.49 1 1.63 3 1.66
6 0.593 0.333 0.449- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.283 0.515 0.679- 13 1.48 14 1.48 3 1.62 4 1.69
8 0.511 0.652 0.429- 17 1.48 16 1.49 15 1.56 2 1.69
9 0.330 0.105 0.661- 5 1.49
10 0.214 0.224 0.478- 5 1.49
11 0.651 0.278 0.323- 6 1.49
12 0.696 0.329 0.557- 6 1.50
13 0.137 0.533 0.692- 7 1.48
14 0.361 0.578 0.788- 7 1.48
15 0.416 0.774 0.447- 8 1.56
16 0.523 0.673 0.282- 8 1.49
17 0.615 0.697 0.524- 8 1.48
18 0.299 0.690 0.527- 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)
0.470957790 0.227441740 0.488031150
0.535497480 0.484568520 0.433604720
0.321763060 0.358296580 0.667686930
0.323630150 0.595346530 0.534931530
0.330871250 0.224076690 0.571056460
0.592811470 0.333192210 0.449034750
0.282891650 0.515438690 0.678733910
0.510807830 0.651525870 0.429281650
0.329711080 0.105495020 0.660754850
0.213796800 0.224135130 0.478281540
0.650693750 0.278027190 0.323186550
0.695935550 0.328718120 0.557341310
0.136977620 0.533444340 0.691682850
0.360588240 0.578416630 0.787795570
0.416180420 0.774287320 0.446714250
0.523222960 0.673200670 0.281910890
0.615064760 0.696732630 0.524096560
0.298684210 0.690174040 0.526932560
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)
0.47095779 0.22744174 0.48803115
0.53549748 0.48456852 0.43360472
0.32176306 0.35829658 0.66768693
0.32363015 0.59534653 0.53493153
0.33087125 0.22407669 0.57105646
0.59281147 0.33319221 0.44903475
0.28289165 0.51543869 0.67873391
0.51080783 0.65152587 0.42928165
0.32971108 0.10549502 0.66075485
0.21379680 0.22413513 0.47828154
0.65069375 0.27802719 0.32318655
0.69593555 0.32871812 0.55734131
0.13697762 0.53344434 0.69168285
0.36058824 0.57841663 0.78779557
0.41618042 0.77428732 0.44671425
0.52322296 0.67320067 0.28191089
0.61506476 0.69673263 0.52409656
0.29868421 0.69017404 0.52693256
position of ions in cartesian coordinates (Angst):
4.70957790 2.27441740 4.88031150
5.35497480 4.84568520 4.33604720
3.21763060 3.58296580 6.67686930
3.23630150 5.95346530 5.34931530
3.30871250 2.24076690 5.71056460
5.92811470 3.33192210 4.49034750
2.82891650 5.15438690 6.78733910
5.10807830 6.51525870 4.29281650
3.29711080 1.05495020 6.60754850
2.13796800 2.24135130 4.78281540
6.50693750 2.78027190 3.23186550
6.95935550 3.28718120 5.57341310
1.36977620 5.33444340 6.91682850
3.60588240 5.78416630 7.87795570
4.16180420 7.74287320 4.46714250
5.23222960 6.73200670 2.81910890
6.15064760 6.96732630 5.24096560
2.98684210 6.90174040 5.26932560
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1347
Maximum index for augmentation-charges 4063 (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) : 0.3723445E+03 (-0.1430377E+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 = 1114.98295728
-Hartree energ DENC = -2908.30434005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44976672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00147664
eigenvalues EBANDS = -267.50721731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.34450799 eV
energy without entropy = 372.34598463 energy(sigma->0) = 372.34500021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3674870E+03 (-0.3549978E+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 = 1114.98295728
-Hartree energ DENC = -2908.30434005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44976672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00238805
eigenvalues EBANDS = -634.99807868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.85751132 eV
energy without entropy = 4.85512327 energy(sigma->0) = 4.85671530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9895712E+02 (-0.9857653E+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 = 1114.98295728
-Hartree energ DENC = -2908.30434005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44976672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01192066
eigenvalues EBANDS = -733.96473063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.09960803 eV
energy without entropy = -94.11152868 energy(sigma->0) = -94.10358158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4832104E+01 (-0.4818173E+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 = 1114.98295728
-Hartree energ DENC = -2908.30434005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44976672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159774
eigenvalues EBANDS = -738.79651206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.93171237 eV
energy without entropy = -98.94331011 energy(sigma->0) = -98.93557828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1019949E+00 (-0.1019415E+00)
number of electron 49.9999944 magnetization
augmentation part 2.6637417 magnetization
Broyden mixing:
rms(total) = 0.21961E+01 rms(broyden)= 0.21951E+01
rms(prec ) = 0.27012E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -2908.30434005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44976672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -738.89850671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.03370731 eV
energy without entropy = -99.04530476 energy(sigma->0) = -99.03757313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8408425E+01 (-0.2898544E+01)
number of electron 49.9999953 magnetization
augmentation part 2.1149182 magnetization
Broyden mixing:
rms(total) = 0.11299E+01 rms(broyden)= 0.11295E+01
rms(prec ) = 0.12698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3007.94656870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99478687
PAW double counting = 3066.95039430 -3005.29706734
entropy T*S EENTRO = 0.01953053
eigenvalues EBANDS = -635.96446596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62528183 eV
energy without entropy = -90.64481236 energy(sigma->0) = -90.63179201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8752384E+00 (-0.1789679E+00)
number of electron 49.9999955 magnetization
augmentation part 2.0273565 magnetization
Broyden mixing:
rms(total) = 0.47030E+00 rms(broyden)= 0.47024E+00
rms(prec ) = 0.57956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1324 1.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3034.24052293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09414024
PAW double counting = 4631.09926025 -4569.55814165
entropy T*S EENTRO = 0.01982287
eigenvalues EBANDS = -610.78271071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75004346 eV
energy without entropy = -89.76986633 energy(sigma->0) = -89.75665108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3921313E+00 (-0.6071750E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0475695 magnetization
Broyden mixing:
rms(total) = 0.15873E+00 rms(broyden)= 0.15871E+00
rms(prec ) = 0.22250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
2.1564 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3049.25560313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32243807
PAW double counting = 5315.38005110 -5253.83523270
entropy T*S EENTRO = 0.01508610
eigenvalues EBANDS = -596.60276008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35791217 eV
energy without entropy = -89.37299826 energy(sigma->0) = -89.36294087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8479253E-01 (-0.1340085E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0517917 magnetization
Broyden mixing:
rms(total) = 0.44340E-01 rms(broyden)= 0.44316E-01
rms(prec ) = 0.92071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.3684 1.1500 1.1500 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3064.44823296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26422996
PAW double counting = 5572.94735287 -5511.44755831
entropy T*S EENTRO = 0.01469844
eigenvalues EBANDS = -582.22171811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27311963 eV
energy without entropy = -89.28781808 energy(sigma->0) = -89.27801911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.1102859E-01 (-0.4192446E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0414810 magnetization
Broyden mixing:
rms(total) = 0.31179E-01 rms(broyden)= 0.31167E-01
rms(prec ) = 0.58989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
2.3758 2.3758 0.9160 1.1367 1.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3073.19756073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62913105
PAW double counting = 5623.57719426 -5562.09317120
entropy T*S EENTRO = 0.01627466
eigenvalues EBANDS = -573.81206756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26209105 eV
energy without entropy = -89.27836571 energy(sigma->0) = -89.26751593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2189643E-02 (-0.7790283E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0451050 magnetization
Broyden mixing:
rms(total) = 0.12171E-01 rms(broyden)= 0.12168E-01
rms(prec ) = 0.32851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
2.7272 2.1502 0.9619 1.2741 1.1838 1.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3075.58769550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60632372
PAW double counting = 5565.89319018 -5504.37110573
entropy T*S EENTRO = 0.01701968
eigenvalues EBANDS = -571.44012151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26428069 eV
energy without entropy = -89.28130037 energy(sigma->0) = -89.26995392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2604219E-02 (-0.3409530E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0459057 magnetization
Broyden mixing:
rms(total) = 0.10736E-01 rms(broyden)= 0.10734E-01
rms(prec ) = 0.22111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
2.7349 2.7349 1.4576 0.9763 1.0917 1.1182 1.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3078.33634098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68495071
PAW double counting = 5566.84428595 -5505.31446866
entropy T*S EENTRO = 0.01778409
eigenvalues EBANDS = -568.78120449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26688491 eV
energy without entropy = -89.28466900 energy(sigma->0) = -89.27281294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4625367E-02 (-0.9676283E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0465125 magnetization
Broyden mixing:
rms(total) = 0.72318E-02 rms(broyden)= 0.72279E-02
rms(prec ) = 0.13671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7705
4.1186 2.5161 2.1437 1.1537 1.1537 0.9195 1.0794 1.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3079.54343969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67151588
PAW double counting = 5550.80301232 -5489.26499547
entropy T*S EENTRO = 0.01942435
eigenvalues EBANDS = -567.57513614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27151027 eV
energy without entropy = -89.29093462 energy(sigma->0) = -89.27798506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2968743E-02 (-0.1726692E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0447754 magnetization
Broyden mixing:
rms(total) = 0.48747E-02 rms(broyden)= 0.48659E-02
rms(prec ) = 0.89088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7872
4.7793 2.6401 2.2286 0.9302 1.0252 1.1446 1.1446 1.0962 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3080.87342172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70758535
PAW double counting = 5561.47035921 -5499.93591232
entropy T*S EENTRO = 0.02113304
eigenvalues EBANDS = -566.28233104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27447902 eV
energy without entropy = -89.29561206 energy(sigma->0) = -89.28152336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2139652E-02 (-0.5415322E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0452241 magnetization
Broyden mixing:
rms(total) = 0.34087E-02 rms(broyden)= 0.34026E-02
rms(prec ) = 0.66603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8187
5.4768 2.7153 2.2943 1.2142 1.2142 1.3490 1.1478 1.1478 0.9265 0.7016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3080.96951315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70006148
PAW double counting = 5559.77742894 -5498.24296469
entropy T*S EENTRO = 0.02216185
eigenvalues EBANDS = -566.18190158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27661867 eV
energy without entropy = -89.29878052 energy(sigma->0) = -89.28400595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1377636E-02 (-0.2995379E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0456648 magnetization
Broyden mixing:
rms(total) = 0.40966E-02 rms(broyden)= 0.40914E-02
rms(prec ) = 0.68735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
5.7309 2.9060 2.2417 1.8176 1.1821 1.1821 0.9379 1.1001 1.1001 0.8858
0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.05116232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69598551
PAW double counting = 5559.84038542 -5498.30637320
entropy T*S EENTRO = 0.02337966
eigenvalues EBANDS = -566.09831985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27799631 eV
energy without entropy = -89.30137597 energy(sigma->0) = -89.28578953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.4884292E-03 (-0.2686315E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0456755 magnetization
Broyden mixing:
rms(total) = 0.27035E-02 rms(broyden)= 0.26979E-02
rms(prec ) = 0.51599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7954
5.7393 2.8425 2.0768 1.7812 1.7812 1.0457 1.0457 1.1558 1.1558 1.1604
0.9508 0.8100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.07558113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69423322
PAW double counting = 5560.16865336 -5498.63483258
entropy T*S EENTRO = 0.02428571
eigenvalues EBANDS = -566.07335178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27848474 eV
energy without entropy = -89.30277044 energy(sigma->0) = -89.28657997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3735257E-03 (-0.2530686E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0451943 magnetization
Broyden mixing:
rms(total) = 0.20463E-02 rms(broyden)= 0.20377E-02
rms(prec ) = 0.37264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0599
5.7207 5.7207 2.8764 2.2387 2.1103 0.9964 0.9964 1.1452 1.1452 1.0707
1.0707 0.9205 0.7666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.11468600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69640583
PAW double counting = 5561.67325278 -5500.14010666
entropy T*S EENTRO = 0.02513205
eigenvalues EBANDS = -566.03696473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27885826 eV
energy without entropy = -89.30399032 energy(sigma->0) = -89.28723561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2624665E-03 (-0.2241604E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0451208 magnetization
Broyden mixing:
rms(total) = 0.23068E-02 rms(broyden)= 0.22975E-02
rms(prec ) = 0.31911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9113
6.1214 3.1458 2.5189 2.5189 2.4579 1.9064 1.0110 1.0110 1.1471 1.1471
1.0458 1.0458 0.9067 0.7742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.16005421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69677153
PAW double counting = 5561.93931048 -5500.40600941
entropy T*S EENTRO = 0.02565919
eigenvalues EBANDS = -565.99290678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27912073 eV
energy without entropy = -89.30477992 energy(sigma->0) = -89.28767379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.9089916E-04 (-0.2130936E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0452961 magnetization
Broyden mixing:
rms(total) = 0.20232E-02 rms(broyden)= 0.20179E-02
rms(prec ) = 0.31102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9048
6.6421 4.1581 2.6978 2.3448 2.3448 1.9101 1.0340 1.0340 1.1290 1.1290
1.0392 1.0392 0.8819 0.5942 0.5942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.14796866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69617146
PAW double counting = 5561.14864968 -5499.61531350
entropy T*S EENTRO = 0.02523573
eigenvalues EBANDS = -566.00391301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27902983 eV
energy without entropy = -89.30426556 energy(sigma->0) = -89.28744174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 542
total energy-change (2. order) :-0.1128475E-03 (-0.4484044E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0454265 magnetization
Broyden mixing:
rms(total) = 0.13241E-02 rms(broyden)= 0.13234E-02
rms(prec ) = 0.21056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9532
7.3229 5.2583 3.1912 2.5617 2.0153 1.0646 1.0646 1.3524 1.1582 1.1582
0.9188 0.9188 0.8434 0.8434 0.7900 0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.15792173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69623790
PAW double counting = 5561.09283565 -5499.55942245
entropy T*S EENTRO = 0.02544944
eigenvalues EBANDS = -565.99442997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27914268 eV
energy without entropy = -89.30459212 energy(sigma->0) = -89.28762582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.5788854E-04 (-0.5371009E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0452871 magnetization
Broyden mixing:
rms(total) = 0.61265E-03 rms(broyden)= 0.60772E-03
rms(prec ) = 0.10030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9454
7.8583 4.9212 3.3137 2.5250 1.9301 1.7266 1.1187 1.1187 1.1924 1.1924
1.0750 1.0750 0.8923 0.9560 0.9560 0.6103 0.6103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.15251910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69588866
PAW double counting = 5561.16813983 -5499.63478957
entropy T*S EENTRO = 0.02562801
eigenvalues EBANDS = -565.99965686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27920057 eV
energy without entropy = -89.30482857 energy(sigma->0) = -89.28774323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.4247266E-04 (-0.2064668E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0452214 magnetization
Broyden mixing:
rms(total) = 0.74574E-03 rms(broyden)= 0.74532E-03
rms(prec ) = 0.99102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9657
8.2242 5.3500 3.0634 2.4914 2.4914 2.0716 1.5081 1.0683 1.0683 1.1425
1.1425 0.9760 0.9760 0.9225 0.8128 0.8128 0.6307 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.15786367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69604543
PAW double counting = 5561.50174095 -5499.96846627
entropy T*S EENTRO = 0.02560291
eigenvalues EBANDS = -565.99441087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27924304 eV
energy without entropy = -89.30484595 energy(sigma->0) = -89.28777734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.2130903E-04 (-0.3435551E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0452412 magnetization
Broyden mixing:
rms(total) = 0.64052E-03 rms(broyden)= 0.64046E-03
rms(prec ) = 0.82298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9384
8.0055 5.4951 2.6691 2.6691 2.5376 2.5376 1.7167 1.0293 1.0293 1.1066
1.1066 0.9454 0.9454 0.9981 0.9981 0.9005 0.8469 0.6465 0.6465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.15458015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69585526
PAW double counting = 5561.49607538 -5499.96271407
entropy T*S EENTRO = 0.02558788
eigenvalues EBANDS = -565.99759712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27926435 eV
energy without entropy = -89.30485223 energy(sigma->0) = -89.28779364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1225509E-04 (-0.4538704E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0453050 magnetization
Broyden mixing:
rms(total) = 0.27823E-03 rms(broyden)= 0.27768E-03
rms(prec ) = 0.37105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9774
7.9091 5.4243 3.9151 2.9221 2.3888 2.3888 1.8946 1.0947 1.0947 1.1675
1.1675 1.2103 0.9968 0.9968 0.9720 0.9720 0.9255 0.8300 0.6383 0.6383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.14376947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69531595
PAW double counting = 5561.17979043 -5499.64628061
entropy T*S EENTRO = 0.02556645
eigenvalues EBANDS = -566.00800783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27927660 eV
energy without entropy = -89.30484306 energy(sigma->0) = -89.28779875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1174794E-04 (-0.4946323E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0453162 magnetization
Broyden mixing:
rms(total) = 0.30165E-03 rms(broyden)= 0.30139E-03
rms(prec ) = 0.40457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9347
7.9976 4.7524 4.7524 3.0188 2.3729 1.9856 1.9856 1.6578 1.0699 1.0699
1.1306 1.1306 0.9825 0.9825 0.9879 0.9879 0.9115 0.8182 0.7560 0.6389
0.6389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.14320494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69537561
PAW double counting = 5561.08957663 -5499.55605967
entropy T*S EENTRO = 0.02556179
eigenvalues EBANDS = -566.00864625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27928835 eV
energy without entropy = -89.30485014 energy(sigma->0) = -89.28780895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2427962E-05 (-0.1582712E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0453162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.98295728
-Hartree energ DENC = -3081.14330012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69536473
PAW double counting = 5561.10907940 -5499.57553653
entropy T*S EENTRO = 0.02556284
eigenvalues EBANDS = -566.00856957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27929078 eV
energy without entropy = -89.30485362 energy(sigma->0) = -89.28781172
--------------------------------------------------------------------------------------------------------
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 -79.4749 2 -79.1081 3 -79.9938 4 -80.6872 5 -93.1685
6 -92.7844 7 -93.5584 8 -92.8451 9 -39.7197 10 -39.6927
11 -39.2271 12 -39.1671 13 -40.1131 14 -40.1066 15 -39.0565
16 -39.2627 17 -39.3266 18 -44.4852
E-fermi : -5.2936 XC(G=0): -2.5976 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0791 2.00000
2 -24.1689 2.00000
3 -23.5716 2.00000
4 -22.9717 2.00000
5 -14.3042 2.00000
6 -13.3706 2.00000
7 -12.9947 2.00000
8 -11.7535 2.00000
9 -10.6395 2.00000
10 -10.2197 2.00000
11 -9.6287 2.00000
12 -9.2714 2.00000
13 -9.1823 2.00000
14 -8.6569 2.00000
15 -8.5916 2.00000
16 -8.3193 2.00000
17 -8.1139 2.00000
18 -7.5866 2.00000
19 -7.2682 2.00000
20 -7.0625 2.00000
21 -6.7230 2.00000
22 -6.3957 2.00000
23 -6.1276 2.00000
24 -5.5512 2.06979
25 -5.4352 1.92507
26 -0.0946 -0.00000
27 -0.0861 -0.00000
28 0.2151 0.00000
29 0.6640 0.00000
30 0.9006 0.00000
31 1.1968 0.00000
32 1.2840 0.00000
33 1.4579 0.00000
34 1.5526 0.00000
35 1.6848 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0797 2.00000
2 -24.1693 2.00000
3 -23.5722 2.00000
4 -22.9721 2.00000
5 -14.3044 2.00000
6 -13.3710 2.00000
7 -12.9950 2.00000
8 -11.7544 2.00000
9 -10.6387 2.00000
10 -10.2203 2.00000
11 -9.6292 2.00000
12 -9.2716 2.00000
13 -9.1844 2.00000
14 -8.6556 2.00000
15 -8.5923 2.00000
16 -8.3202 2.00000
17 -8.1146 2.00000
18 -7.5871 2.00000
19 -7.2690 2.00000
20 -7.0639 2.00000
21 -6.7236 2.00000
22 -6.3978 2.00000
23 -6.1288 2.00000
24 -5.5518 2.06969
25 -5.4365 1.92956
26 -0.1296 -0.00000
27 0.0790 0.00000
28 0.2924 0.00000
29 0.6537 0.00000
30 0.7642 0.00000
31 1.0219 0.00000
32 1.2009 0.00000
33 1.3691 0.00000
34 1.5458 0.00000
35 1.7428 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0796 2.00000
2 -24.1694 2.00000
3 -23.5721 2.00000
4 -22.9721 2.00000
5 -14.3034 2.00000
6 -13.3711 2.00000
7 -12.9978 2.00000
8 -11.7535 2.00000
9 -10.6353 2.00000
10 -10.2158 2.00000
11 -9.6318 2.00000
12 -9.2847 2.00000
13 -9.1837 2.00000
14 -8.6551 2.00000
15 -8.5928 2.00000
16 -8.3175 2.00000
17 -8.1145 2.00000
18 -7.5862 2.00000
19 -7.2626 2.00000
20 -7.0579 2.00000
21 -6.7198 2.00000
22 -6.3954 2.00000
23 -6.1335 2.00000
24 -5.5605 2.06776
25 -5.4374 1.93240
26 -0.0538 -0.00000
27 -0.0403 -0.00000
28 0.2430 0.00000
29 0.6853 0.00000
30 0.8609 0.00000
31 1.0391 0.00000
32 1.2125 0.00000
33 1.3740 0.00000
34 1.5929 0.00000
35 1.7335 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0797 2.00000
2 -24.1694 2.00000
3 -23.5721 2.00000
4 -22.9721 2.00000
5 -14.3044 2.00000
6 -13.3709 2.00000
7 -12.9950 2.00000
8 -11.7542 2.00000
9 -10.6395 2.00000
10 -10.2201 2.00000
11 -9.6294 2.00000
12 -9.2723 2.00000
13 -9.1830 2.00000
14 -8.6573 2.00000
15 -8.5921 2.00000
16 -8.3189 2.00000
17 -8.1147 2.00000
18 -7.5878 2.00000
19 -7.2696 2.00000
20 -7.0613 2.00000
21 -6.7240 2.00000
22 -6.3971 2.00000
23 -6.1279 2.00000
24 -5.5523 2.06960
25 -5.4360 1.92797
26 -0.1272 -0.00000
27 0.0099 -0.00000
28 0.2645 0.00000
29 0.6036 0.00000
30 0.7829 0.00000
31 1.2062 0.00000
32 1.3404 0.00000
33 1.3818 0.00000
34 1.4961 0.00000
35 1.7359 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.0797 2.00000
2 -24.1694 2.00000
3 -23.5720 2.00000
4 -22.9721 2.00000
5 -14.3033 2.00000
6 -13.3712 2.00000
7 -12.9978 2.00000
8 -11.7536 2.00000
9 -10.6343 2.00000
10 -10.2159 2.00000
11 -9.6317 2.00000
12 -9.2846 2.00000
13 -9.1853 2.00000
14 -8.6532 2.00000
15 -8.5931 2.00000
16 -8.3179 2.00000
17 -8.1145 2.00000
18 -7.5857 2.00000
19 -7.2623 2.00000
20 -7.0588 2.00000
21 -6.7197 2.00000
22 -6.3966 2.00000
23 -6.1343 2.00000
24 -5.5597 2.06795
25 -5.4383 1.93551
26 -0.0652 -0.00000
27 0.0965 0.00000
28 0.3064 0.00000
29 0.6274 0.00000
30 0.8756 0.00000
31 1.0091 0.00000
32 1.1369 0.00000
33 1.2966 0.00000
34 1.4412 0.00000
35 1.6549 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0796 2.00000
2 -24.1694 2.00000
3 -23.5720 2.00000
4 -22.9722 2.00000
5 -14.3034 2.00000
6 -13.3710 2.00000
7 -12.9978 2.00000
8 -11.7535 2.00000
9 -10.6349 2.00000
10 -10.2157 2.00000
11 -9.6321 2.00000
12 -9.2852 2.00000
13 -9.1839 2.00000
14 -8.6549 2.00000
15 -8.5929 2.00000
16 -8.3167 2.00000
17 -8.1147 2.00000
18 -7.5865 2.00000
19 -7.2631 2.00000
20 -7.0563 2.00000
21 -6.7199 2.00000
22 -6.3961 2.00000
23 -6.1332 2.00000
24 -5.5606 2.06773
25 -5.4377 1.93338
26 -0.0941 -0.00000
27 -0.0035 -0.00000
28 0.3167 0.00000
29 0.7117 0.00000
30 0.8769 0.00000
31 1.0302 0.00000
32 1.3226 0.00000
33 1.3524 0.00000
34 1.4742 0.00000
35 1.5565 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0797 2.00000
2 -24.1693 2.00000
3 -23.5722 2.00000
4 -22.9720 2.00000
5 -14.3044 2.00000
6 -13.3710 2.00000
7 -12.9950 2.00000
8 -11.7543 2.00000
9 -10.6384 2.00000
10 -10.2203 2.00000
11 -9.6293 2.00000
12 -9.2722 2.00000
13 -9.1845 2.00000
14 -8.6554 2.00000
15 -8.5923 2.00000
16 -8.3193 2.00000
17 -8.1149 2.00000
18 -7.5873 2.00000
19 -7.2693 2.00000
20 -7.0625 2.00000
21 -6.7239 2.00000
22 -6.3984 2.00000
23 -6.1283 2.00000
24 -5.5519 2.06966
25 -5.4368 1.93037
26 -0.1656 -0.00000
27 0.1219 0.00000
28 0.3832 0.00000
29 0.6312 0.00000
30 0.8577 0.00000
31 0.9855 0.00000
32 1.2367 0.00000
33 1.3580 0.00000
34 1.5051 0.00000
35 1.5814 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.0792 2.00000
2 -24.1690 2.00000
3 -23.5717 2.00000
4 -22.9717 2.00000
5 -14.3031 2.00000
6 -13.3709 2.00000
7 -12.9975 2.00000
8 -11.7533 2.00000
9 -10.6337 2.00000
10 -10.2154 2.00000
11 -9.6316 2.00000
12 -9.2847 2.00000
13 -9.1853 2.00000
14 -8.6527 2.00000
15 -8.5927 2.00000
16 -8.3166 2.00000
17 -8.1143 2.00000
18 -7.5855 2.00000
19 -7.2621 2.00000
20 -7.0568 2.00000
21 -6.7194 2.00000
22 -6.3968 2.00000
23 -6.1333 2.00000
24 -5.5594 2.06803
25 -5.4383 1.93555
26 -0.1154 -0.00000
27 0.1217 0.00000
28 0.3518 0.00000
29 0.6789 0.00000
30 0.9447 0.00000
31 1.1094 0.00000
32 1.2025 0.00000
33 1.3297 0.00000
34 1.4579 0.00000
35 1.5636 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
13.644 -16.715 -0.046 -0.024 0.015 0.057 0.030 -0.019
-16.715 20.508 0.058 0.030 -0.019 -0.073 -0.038 0.024
-0.046 0.058 -10.216 0.014 -0.044 12.614 -0.019 0.058
-0.024 0.030 0.014 -10.204 0.057 -0.019 12.597 -0.076
0.015 -0.019 -0.044 0.057 -10.296 0.058 -0.076 12.721
0.057 -0.073 12.614 -0.019 0.058 -15.492 0.026 -0.078
0.030 -0.038 -0.019 12.597 -0.076 0.026 -15.469 0.102
-0.019 0.024 0.058 -0.076 12.721 -0.078 0.102 -15.636
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.159 0.083 -0.053 0.065 0.033 -0.021
0.571 0.141 0.149 0.076 -0.048 0.030 0.015 -0.009
0.159 0.149 2.282 -0.027 0.082 0.294 -0.019 0.060
0.083 0.076 -0.027 2.287 -0.112 -0.019 0.282 -0.077
-0.053 -0.048 0.082 -0.112 2.447 0.060 -0.078 0.404
0.065 0.030 0.294 -0.019 0.060 0.043 -0.006 0.017
0.033 0.015 -0.019 0.282 -0.078 -0.006 0.040 -0.022
-0.021 -0.009 0.060 -0.077 0.404 0.017 -0.022 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 107.14229 1352.44718 -344.60860 -94.29347 -111.53602 -652.08026
Hartree 858.31810 1706.90916 515.92916 -53.32778 -76.01115 -457.61617
E(xc) -204.28808 -203.24573 -204.59373 -0.02180 -0.19328 -0.60429
Local -1553.43049 -3598.63553 -768.33925 141.16148 182.57521 1093.49592
n-local 13.94279 15.95435 14.64367 -2.61876 1.08895 2.73184
augment 8.09115 5.63024 8.35132 0.79542 0.11444 0.34796
Kinetic 760.82457 708.93090 768.97523 9.12503 3.88365 12.52532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8666213 -4.4763888 -2.1091449 0.8201239 -0.0782044 -1.1996811
in kB -2.9906583 -7.1719686 -3.3792242 1.3139838 -0.1252973 -1.9221019
external PRESSURE = -4.5139504 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
-----------------------------------------------------------------------------------------------
-.545E+02 0.198E+03 0.726E+02 0.606E+02 -.216E+03 -.823E+02 -.601E+01 0.188E+02 0.961E+01 -.805E-03 -.157E-02 -.220E-03
-.104E+03 -.438E+02 0.105E+03 0.984E+02 0.459E+02 -.108E+03 0.554E+01 -.192E+01 0.283E+01 -.391E-03 0.267E-02 -.150E-03
0.662E+02 0.704E+02 -.185E+03 -.595E+02 -.782E+02 0.201E+03 -.674E+01 0.791E+01 -.162E+02 -.426E-03 0.842E-03 0.200E-05
0.110E+03 -.103E+03 0.459E+02 -.997E+02 0.816E+02 -.656E+02 -.108E+02 0.211E+02 0.198E+02 0.295E-03 0.284E-02 -.393E-03
0.117E+03 0.148E+03 -.108E+02 -.118E+03 -.151E+03 0.999E+01 0.139E+01 0.253E+01 0.911E+00 0.663E-03 -.588E-03 -.793E-03
-.172E+03 0.642E+02 0.493E+02 0.176E+03 -.650E+02 -.496E+02 -.388E+01 0.649E+00 0.320E+00 -.831E-03 -.219E-02 0.282E-03
0.955E+02 -.796E+02 -.146E+03 -.977E+02 0.808E+02 0.149E+03 0.219E+01 -.116E+01 -.337E+01 -.127E-03 0.134E-02 -.259E-03
-.517E+02 -.146E+03 0.594E+02 0.590E+02 0.153E+03 -.627E+02 -.721E+01 -.722E+01 0.320E+01 -.132E-02 0.390E-02 -.209E-03
0.977E+01 0.419E+02 -.289E+02 -.978E+01 -.444E+02 0.308E+02 0.491E-02 0.254E+01 -.193E+01 0.433E-04 -.150E-03 -.346E-04
0.448E+02 0.171E+02 0.276E+02 -.472E+02 -.171E+02 -.295E+02 0.246E+01 0.736E-02 0.196E+01 0.477E-04 -.396E-04 -.663E-04
-.308E+02 0.204E+02 0.416E+02 0.320E+02 -.214E+02 -.443E+02 -.123E+01 0.121E+01 0.264E+01 -.142E-04 -.189E-03 -.211E-03
-.463E+02 0.852E+01 -.268E+02 0.483E+02 -.858E+01 0.290E+02 -.215E+01 0.990E-01 -.223E+01 0.996E-04 -.375E-04 0.178E-03
0.506E+02 -.115E+02 -.182E+02 -.541E+02 0.119E+02 0.186E+02 0.323E+01 -.374E+00 -.264E+00 0.122E-03 0.167E-03 -.343E-04
-.122E+02 -.245E+02 -.480E+02 0.140E+02 0.258E+02 0.506E+02 -.173E+01 -.138E+01 -.240E+01 -.477E-04 0.153E-03 -.413E-04
0.733E+01 -.445E+02 0.113E+02 -.851E+01 0.466E+02 -.113E+02 0.124E+01 -.215E+01 -.119E+00 0.973E-04 -.233E-03 -.572E-04
-.885E+01 -.207E+02 0.467E+02 0.933E+01 0.212E+02 -.498E+02 -.190E+00 -.457E+00 0.299E+01 -.152E-03 0.362E-03 0.252E-03
-.384E+02 -.288E+02 -.203E+02 0.408E+02 0.299E+02 0.223E+02 -.219E+01 -.959E+00 -.203E+01 -.280E-03 0.298E-03 -.210E-03
0.418E+02 -.982E+02 0.789E+01 -.438E+02 0.106E+03 -.871E+01 0.187E+01 -.767E+01 0.898E+00 0.420E-03 0.682E-04 -.236E-03
-----------------------------------------------------------------------------------------------
0.242E+02 -.315E+02 -.167E+02 0.213E-13 0.853E-13 0.711E-14 -.242E+02 0.315E+02 0.167E+02 -.260E-02 0.765E-02 -.220E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70958 2.27442 4.88031 0.049326 0.087639 -0.075415
5.35497 4.84569 4.33605 -0.232820 0.160583 -0.113939
3.21763 3.58297 6.67687 -0.037300 0.072442 -0.003673
3.23630 5.95347 5.34932 -0.108979 -0.080177 0.121608
3.30871 2.24077 5.71056 -0.052369 -0.001448 0.062585
5.92811 3.33192 4.49035 0.156139 -0.110692 0.038719
2.82892 5.15439 6.78734 -0.010164 0.038889 -0.059217
5.10808 6.51526 4.29282 0.061867 -0.211708 -0.091280
3.29711 1.05495 6.60755 -0.009270 0.011692 -0.020471
2.13797 2.24135 4.78282 0.078734 -0.011684 0.016771
6.50694 2.78027 3.23187 -0.064917 0.203217 -0.036565
6.95936 3.28718 5.57341 -0.108364 0.040966 -0.013868
1.36978 5.33444 6.91683 -0.218586 0.019173 0.150349
3.60588 5.78417 7.87796 0.016873 -0.034322 0.148073
4.16180 7.74287 4.46714 0.058047 -0.137767 -0.106820
5.23223 6.73201 2.81911 0.287503 -0.013504 -0.071334
6.15065 6.96733 5.24097 0.269716 0.145012 -0.014628
2.98684 6.90174 5.26933 -0.135434 -0.178310 0.069105
-----------------------------------------------------------------------------------
total drift: -0.002989 0.027811 0.006330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2792907778 eV
energy without entropy= -89.3048536162 energy(sigma->0) = -89.28781172
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.214
2 1.231 2.978 0.004 4.213
3 1.235 2.978 0.005 4.218
4 1.251 2.944 0.010 4.204
5 0.673 0.957 0.306 1.936
6 0.667 0.950 0.309 1.926
7 0.678 0.962 0.292 1.933
8 0.666 0.905 0.215 1.786
9 0.152 0.001 0.000 0.153
10 0.152 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 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.153 0.001 0.000 0.153
18 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 9.15 15.66 1.15 25.96
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 163.490
User time (sec): 162.498
System time (sec): 0.992
Elapsed time (sec): 163.706
Maximum memory used (kb): 891268.
Average memory used (kb): N/A
Minor page faults: 197969
Major page faults: 0
Voluntary context switches: 4349