./iterations/neb0_image04_iter33_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:00:12
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 0.470 0.229 0.483- 5 1.64 6 1.65
2 0.530 0.478 0.397- 6 1.64 8 1.68
3 0.333 0.375 0.658- 5 1.63 7 1.64
4 0.332 0.622 0.578- 18 0.94 7 1.64
5 0.333 0.236 0.572- 10 1.48 9 1.48 3 1.63 1 1.64
6 0.591 0.331 0.436- 12 1.50 11 1.51 2 1.64 1 1.65
7 0.279 0.524 0.697- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.514 0.645 0.403- 17 1.48 16 1.48 15 1.50 2 1.68
9 0.330 0.118 0.662- 5 1.48
10 0.216 0.234 0.482- 5 1.48
11 0.661 0.251 0.329- 6 1.51
12 0.690 0.333 0.550- 6 1.50
13 0.130 0.522 0.705- 7 1.49
14 0.340 0.561 0.828- 7 1.49
15 0.392 0.732 0.402- 8 1.50
16 0.568 0.688 0.272- 8 1.48
17 0.586 0.683 0.527- 8 1.48
18 0.315 0.710 0.549- 4 0.94
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)
0.470368280 0.229267500 0.483203560
0.529560670 0.478227680 0.397096240
0.333290570 0.374861100 0.657817660
0.331674360 0.621904790 0.577628350
0.332908700 0.235941820 0.571966490
0.591072710 0.331156040 0.436490910
0.278618900 0.523967350 0.697459170
0.514239180 0.645077710 0.403317520
0.330482070 0.118481540 0.662387560
0.216013140 0.233501420 0.481842290
0.660516520 0.251379330 0.328908560
0.689819410 0.333377630 0.549571430
0.130304820 0.521614950 0.704798490
0.340380300 0.561395530 0.827540750
0.391571300 0.731502670 0.402320590
0.568295540 0.688166940 0.272375830
0.586076930 0.682541010 0.526844820
0.314892720 0.710152950 0.549487790
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)
0.47036828 0.22926750 0.48320356
0.52956067 0.47822768 0.39709624
0.33329057 0.37486110 0.65781766
0.33167436 0.62190479 0.57762835
0.33290870 0.23594182 0.57196649
0.59107271 0.33115604 0.43649091
0.27861890 0.52396735 0.69745917
0.51423918 0.64507771 0.40331752
0.33048207 0.11848154 0.66238756
0.21601314 0.23350142 0.48184229
0.66051652 0.25137933 0.32890856
0.68981941 0.33337763 0.54957143
0.13030482 0.52161495 0.70479849
0.34038030 0.56139553 0.82754075
0.39157130 0.73150267 0.40232059
0.56829554 0.68816694 0.27237583
0.58607693 0.68254101 0.52684482
0.31489272 0.71015295 0.54948779
position of ions in cartesian coordinates (Angst):
4.70368280 2.29267500 4.83203560
5.29560670 4.78227680 3.97096240
3.33290570 3.74861100 6.57817660
3.31674360 6.21904790 5.77628350
3.32908700 2.35941820 5.71966490
5.91072710 3.31156040 4.36490910
2.78618900 5.23967350 6.97459170
5.14239180 6.45077710 4.03317520
3.30482070 1.18481540 6.62387560
2.16013140 2.33501420 4.81842290
6.60516520 2.51379330 3.28908560
6.89819410 3.33377630 5.49571430
1.30304820 5.21614950 7.04798490
3.40380300 5.61395530 8.27540750
3.91571300 7.31502670 4.02320590
5.68295540 6.88166940 2.72375830
5.86076930 6.82541010 5.26844820
3.14892720 7.10152950 5.49487790
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1339
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3720503E+03 (-0.1432906E+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 = 1055.09197025
-Hartree energ DENC = -2845.41372633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38471374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01582352
eigenvalues EBANDS = -270.72167664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.05027548 eV
energy without entropy = 372.06609900 energy(sigma->0) = 372.05554999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3667805E+03 (-0.3548833E+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 = 1055.09197025
-Hartree energ DENC = -2845.41372633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38471374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00593881
eigenvalues EBANDS = -637.52390437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.26981008 eV
energy without entropy = 5.26387128 energy(sigma->0) = 5.26783048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002498E+03 (-0.9990652E+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 = 1055.09197025
-Hartree energ DENC = -2845.41372633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38471374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02550197
eigenvalues EBANDS = -737.79328933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.98001171 eV
energy without entropy = -95.00551368 energy(sigma->0) = -94.98851237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4482724E+01 (-0.4472216E+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 = 1055.09197025
-Hartree energ DENC = -2845.41372633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38471374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03069410
eigenvalues EBANDS = -742.28120554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.46273579 eV
energy without entropy = -99.49342989 energy(sigma->0) = -99.47296716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8340273E-01 (-0.8337321E-01)
number of electron 50.0000120 magnetization
augmentation part 2.6940608 magnetization
Broyden mixing:
rms(total) = 0.22332E+01 rms(broyden)= 0.22322E+01
rms(prec ) = 0.27435E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -2845.41372633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38471374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03048899
eigenvalues EBANDS = -742.36440316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.54613852 eV
energy without entropy = -99.57662751 energy(sigma->0) = -99.55630152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8641917E+01 (-0.3024279E+01)
number of electron 50.0000104 magnetization
augmentation part 2.1395983 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11675E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
1.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -2948.32898715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06071438
PAW double counting = 3107.63566452 -3046.06603402
entropy T*S EENTRO = 0.02816791
eigenvalues EBANDS = -635.96086831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90422123 eV
energy without entropy = -90.93238913 energy(sigma->0) = -90.91361053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8621276E+00 (-0.1793915E+00)
number of electron 50.0000103 magnetization
augmentation part 2.0469873 magnetization
Broyden mixing:
rms(total) = 0.47933E+00 rms(broyden)= 0.47926E+00
rms(prec ) = 0.58878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
1.1354 1.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -2975.44653964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18052249
PAW double counting = 4752.90486853 -4691.48068096
entropy T*S EENTRO = 0.02788609
eigenvalues EBANDS = -609.95527156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04209361 eV
energy without entropy = -90.06997970 energy(sigma->0) = -90.05138898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3988944E+00 (-0.5665399E-01)
number of electron 50.0000102 magnetization
augmentation part 2.0686912 magnetization
Broyden mixing:
rms(total) = 0.16923E+00 rms(broyden)= 0.16922E+00
rms(prec ) = 0.23373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.1772 1.1070 1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -2990.53674125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39783628
PAW double counting = 5449.00750188 -5387.59221669
entropy T*S EENTRO = 0.02750806
eigenvalues EBANDS = -595.67420892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64319920 eV
energy without entropy = -89.67070726 energy(sigma->0) = -89.65236855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9509963E-01 (-0.1451291E-01)
number of electron 50.0000102 magnetization
augmentation part 2.0724636 magnetization
Broyden mixing:
rms(total) = 0.44269E-01 rms(broyden)= 0.44246E-01
rms(prec ) = 0.91004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
2.3445 1.1123 1.1123 1.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3006.87595409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41603885
PAW double counting = 5737.81419079 -5676.45545260
entropy T*S EENTRO = 0.02575787
eigenvalues EBANDS = -580.19980183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54809957 eV
energy without entropy = -89.57385744 energy(sigma->0) = -89.55668553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9347712E-02 (-0.4112801E-02)
number of electron 50.0000101 magnetization
augmentation part 2.0624653 magnetization
Broyden mixing:
rms(total) = 0.31992E-01 rms(broyden)= 0.31978E-01
rms(prec ) = 0.58772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
2.3898 2.3898 0.9534 1.1653 1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3015.60761750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77314306
PAW double counting = 5770.11570206 -5708.77132553
entropy T*S EENTRO = 0.02344509
eigenvalues EBANDS = -571.79922049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53875186 eV
energy without entropy = -89.56219695 energy(sigma->0) = -89.54656689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3883863E-02 (-0.1195860E-02)
number of electron 50.0000101 magnetization
augmentation part 2.0687610 magnetization
Broyden mixing:
rms(total) = 0.14786E-01 rms(broyden)= 0.14775E-01
rms(prec ) = 0.32906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
2.5817 2.3866 1.1520 1.1520 0.9540 1.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3017.82641451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73037703
PAW double counting = 5704.04176633 -5642.65160089
entropy T*S EENTRO = 0.02157356
eigenvalues EBANDS = -569.58545867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54263572 eV
energy without entropy = -89.56420928 energy(sigma->0) = -89.54982691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1333895E-02 (-0.2565892E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0678398 magnetization
Broyden mixing:
rms(total) = 0.11883E-01 rms(broyden)= 0.11879E-01
rms(prec ) = 0.24004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
3.0501 2.5482 0.9292 1.3317 1.3317 1.1808 1.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3020.35003713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82206347
PAW double counting = 5716.79479943 -5655.40532891
entropy T*S EENTRO = 0.02027188
eigenvalues EBANDS = -567.15285980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54396962 eV
energy without entropy = -89.56424150 energy(sigma->0) = -89.55072691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 740
total energy-change (2. order) :-0.5084416E-02 (-0.5635162E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0643099 magnetization
Broyden mixing:
rms(total) = 0.10779E-01 rms(broyden)= 0.10767E-01
rms(prec ) = 0.16569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
3.7740 2.3888 2.3888 1.1499 1.1499 0.9483 0.9499 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3022.71705392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86108622
PAW double counting = 5714.87313682 -5653.47919171
entropy T*S EENTRO = 0.01774957
eigenvalues EBANDS = -564.83190246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54905403 eV
energy without entropy = -89.56680361 energy(sigma->0) = -89.55497056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1615096E-02 (-0.1446703E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0649782 magnetization
Broyden mixing:
rms(total) = 0.73505E-02 rms(broyden)= 0.73480E-02
rms(prec ) = 0.11455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6010
4.0123 2.4155 2.4155 1.1571 1.1571 0.9521 0.8973 0.8973 0.5052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.23889134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86945289
PAW double counting = 5714.45848373 -5653.06181115
entropy T*S EENTRO = 0.01696321
eigenvalues EBANDS = -564.32198790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55066913 eV
energy without entropy = -89.56763234 energy(sigma->0) = -89.55632353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1412256E-02 (-0.9288503E-04)
number of electron 50.0000101 magnetization
augmentation part 2.0660328 magnetization
Broyden mixing:
rms(total) = 0.29203E-02 rms(broyden)= 0.29143E-02
rms(prec ) = 0.67449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
5.5742 2.7519 2.2263 1.6141 1.1388 1.1388 1.0122 0.9300 0.8751 0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.29821246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86401934
PAW double counting = 5711.83096001 -5650.43405602
entropy T*S EENTRO = 0.01662802
eigenvalues EBANDS = -564.25854172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55208138 eV
energy without entropy = -89.56870940 energy(sigma->0) = -89.55762406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2517141E-02 (-0.4675465E-04)
number of electron 50.0000101 magnetization
augmentation part 2.0666004 magnetization
Broyden mixing:
rms(total) = 0.40783E-02 rms(broyden)= 0.40753E-02
rms(prec ) = 0.60013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
6.0988 2.7791 2.2398 1.7432 1.1336 1.1336 0.9571 0.8762 0.8762 0.8221
0.8221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.34416433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84840606
PAW double counting = 5708.14889479 -5646.75142734
entropy T*S EENTRO = 0.01580817
eigenvalues EBANDS = -564.19923732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55459853 eV
energy without entropy = -89.57040670 energy(sigma->0) = -89.55986792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.5770001E-03 (-0.1000860E-04)
number of electron 50.0000101 magnetization
augmentation part 2.0665060 magnetization
Broyden mixing:
rms(total) = 0.34586E-02 rms(broyden)= 0.34578E-02
rms(prec ) = 0.49696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
6.7939 2.9979 2.3888 1.9868 0.9306 0.9306 1.1254 1.1254 0.9201 0.9201
0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.41603242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84957065
PAW double counting = 5709.56931186 -5648.17242004
entropy T*S EENTRO = 0.01547272
eigenvalues EBANDS = -564.12819973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55517553 eV
energy without entropy = -89.57064824 energy(sigma->0) = -89.56033310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 746
total energy-change (2. order) :-0.6468736E-03 (-0.2158337E-04)
number of electron 50.0000101 magnetization
augmentation part 2.0662346 magnetization
Broyden mixing:
rms(total) = 0.15999E-02 rms(broyden)= 0.15975E-02
rms(prec ) = 0.25212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8721
7.4004 3.4800 2.4867 2.2349 0.9450 0.9450 1.1352 1.1352 1.1430 0.9164
0.9164 0.7995 0.7995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.46068787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84995519
PAW double counting = 5711.53050263 -5650.13416767
entropy T*S EENTRO = 0.01503989
eigenvalues EBANDS = -564.08358601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55582240 eV
energy without entropy = -89.57086229 energy(sigma->0) = -89.56083570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2346229E-03 (-0.7068678E-05)
number of electron 50.0000101 magnetization
augmentation part 2.0661716 magnetization
Broyden mixing:
rms(total) = 0.15550E-02 rms(broyden)= 0.15542E-02
rms(prec ) = 0.21609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8996
7.7516 3.8960 2.6697 2.0949 1.4160 1.1250 1.1250 1.1088 1.1088 0.9127
0.9127 0.9371 0.8757 0.6596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.44120715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84828393
PAW double counting = 5711.81945413 -5650.42299637
entropy T*S EENTRO = 0.01486396
eigenvalues EBANDS = -564.10157695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55605702 eV
energy without entropy = -89.57092098 energy(sigma->0) = -89.56101167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1144293E-03 (-0.4213970E-05)
number of electron 50.0000101 magnetization
augmentation part 2.0660155 magnetization
Broyden mixing:
rms(total) = 0.10467E-02 rms(broyden)= 0.10460E-02
rms(prec ) = 0.15019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
7.9393 4.3185 2.6376 2.1258 1.8049 1.1460 1.1460 1.0476 1.0476 0.8948
0.8948 0.9742 0.8744 0.8576 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.46067680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85025090
PAW double counting = 5713.32362019 -5651.92755810
entropy T*S EENTRO = 0.01479554
eigenvalues EBANDS = -564.08372464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55617145 eV
energy without entropy = -89.57096700 energy(sigma->0) = -89.56110330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.7560778E-04 (-0.9569492E-06)
number of electron 50.0000101 magnetization
augmentation part 2.0659844 magnetization
Broyden mixing:
rms(total) = 0.75672E-03 rms(broyden)= 0.75660E-03
rms(prec ) = 0.10930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
8.3346 4.8862 2.9219 2.5397 2.0382 1.1103 1.1103 0.9055 0.9055 1.3265
1.1371 1.1371 0.9472 0.8849 0.8849 0.7686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.43645349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84970659
PAW double counting = 5712.88440387 -5651.48832869
entropy T*S EENTRO = 0.01473236
eigenvalues EBANDS = -564.10742914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55624706 eV
energy without entropy = -89.57097942 energy(sigma->0) = -89.56115785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.3416580E-04 (-0.2241577E-05)
number of electron 50.0000101 magnetization
augmentation part 2.0660220 magnetization
Broyden mixing:
rms(total) = 0.41893E-03 rms(broyden)= 0.41816E-03
rms(prec ) = 0.60800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9359
8.4389 4.9911 2.8984 2.5821 2.0029 1.4360 1.1320 1.1320 0.9059 0.9059
1.1241 1.1241 0.9258 0.9015 0.9015 0.7543 0.7543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.42095743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84917790
PAW double counting = 5712.12654409 -5650.73027191
entropy T*S EENTRO = 0.01465120
eigenvalues EBANDS = -564.12254651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55628123 eV
energy without entropy = -89.57093242 energy(sigma->0) = -89.56116496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1360864E-04 (-0.7099450E-06)
number of electron 50.0000101 magnetization
augmentation part 2.0660979 magnetization
Broyden mixing:
rms(total) = 0.26741E-03 rms(broyden)= 0.26703E-03
rms(prec ) = 0.40620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9880
8.6512 5.4093 3.1964 2.6425 2.1085 1.8141 1.1578 1.1578 0.9062 0.9062
1.1228 1.1228 1.0412 1.0412 1.0163 0.9088 0.7907 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.41955554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84896877
PAW double counting = 5711.72453847 -5650.32816555
entropy T*S EENTRO = 0.01461847
eigenvalues EBANDS = -564.12382091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55629483 eV
energy without entropy = -89.57091331 energy(sigma->0) = -89.56116766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1020934E-04 (-0.2731607E-06)
number of electron 50.0000101 magnetization
augmentation part 2.0661081 magnetization
Broyden mixing:
rms(total) = 0.22070E-03 rms(broyden)= 0.22062E-03
rms(prec ) = 0.28807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0027
8.7918 5.8152 3.5288 2.5514 2.3363 1.7392 1.4899 1.1666 1.1666 0.9043
0.9043 1.1326 1.1326 0.9380 0.9380 0.9950 0.8618 0.8618 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.42413346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84919992
PAW double counting = 5711.67259451 -5650.27626786
entropy T*S EENTRO = 0.01458545
eigenvalues EBANDS = -564.11940504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55630504 eV
energy without entropy = -89.57089049 energy(sigma->0) = -89.56116686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.6188505E-05 (-0.1032005E-06)
number of electron 50.0000101 magnetization
augmentation part 2.0661081 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.09197025
-Hartree energ DENC = -3023.42997070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84952884
PAW double counting = 5711.99921262 -5650.60295617
entropy T*S EENTRO = 0.01457402
eigenvalues EBANDS = -564.11382128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55631123 eV
energy without entropy = -89.57088525 energy(sigma->0) = -89.56116924
--------------------------------------------------------------------------------------------------------
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 -79.4566 2 -79.5786 3 -79.7409 4 -80.1095 5 -93.0279
6 -93.0153 7 -93.2061 8 -92.7411 9 -39.6871 10 -39.6307
11 -39.3872 12 -39.3447 13 -39.7728 14 -39.6938 15 -39.6713
16 -39.2644 17 -39.5331 18 -44.7531
E-fermi : -5.5458 XC(G=0): -2.6099 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7010 2.00000
2 -24.0122 2.00000
3 -23.6197 2.00000
4 -23.2049 2.00000
5 -14.4261 2.00000
6 -13.5269 2.00000
7 -12.9592 2.00000
8 -11.6086 2.00000
9 -10.4870 2.00000
10 -10.1660 2.00000
11 -9.4195 2.00000
12 -9.3286 2.00000
13 -8.8571 2.00000
14 -8.7942 2.00000
15 -8.3343 2.00000
16 -8.2474 2.00000
17 -7.9314 2.00000
18 -7.3308 2.00000
19 -7.1304 2.00000
20 -7.0839 2.00000
21 -6.8321 2.00000
22 -6.2169 2.00002
23 -6.1420 2.00021
24 -5.9762 2.00948
25 -5.7100 1.99044
26 -0.1708 0.00000
27 0.0892 0.00000
28 0.3870 0.00000
29 0.6762 0.00000
30 0.8756 0.00000
31 1.1905 0.00000
32 1.3571 0.00000
33 1.5260 0.00000
34 1.6540 0.00000
35 1.7137 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7014 2.00000
2 -24.0128 2.00000
3 -23.6201 2.00000
4 -23.2054 2.00000
5 -14.4264 2.00000
6 -13.5272 2.00000
7 -12.9595 2.00000
8 -11.6092 2.00000
9 -10.4860 2.00000
10 -10.1666 2.00000
11 -9.4206 2.00000
12 -9.3298 2.00000
13 -8.8577 2.00000
14 -8.7931 2.00000
15 -8.3348 2.00000
16 -8.2480 2.00000
17 -7.9325 2.00000
18 -7.3315 2.00000
19 -7.1317 2.00000
20 -7.0856 2.00000
21 -6.8334 2.00000
22 -6.2183 2.00002
23 -6.1396 2.00022
24 -5.9769 2.00936
25 -5.7137 1.99905
26 -0.1408 0.00000
27 0.2325 0.00000
28 0.4203 0.00000
29 0.6611 0.00000
30 0.7635 0.00000
31 1.0058 0.00000
32 1.2008 0.00000
33 1.4840 0.00000
34 1.6780 0.00000
35 1.7461 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.7015 2.00000
2 -24.0126 2.00000
3 -23.6201 2.00000
4 -23.2054 2.00000
5 -14.4255 2.00000
6 -13.5277 2.00000
7 -12.9614 2.00000
8 -11.6086 2.00000
9 -10.4822 2.00000
10 -10.1665 2.00000
11 -9.4206 2.00000
12 -9.3371 2.00000
13 -8.8567 2.00000
14 -8.7932 2.00000
15 -8.3371 2.00000
16 -8.2488 2.00000
17 -7.9319 2.00000
18 -7.3323 2.00000
19 -7.1259 2.00000
20 -7.0809 2.00000
21 -6.8304 2.00000
22 -6.2176 2.00002
23 -6.1430 2.00020
24 -5.9825 2.00845
25 -5.7061 1.98102
26 -0.1490 0.00000
27 0.1088 0.00000
28 0.3345 0.00000
29 0.6995 0.00000
30 0.9444 0.00000
31 1.0277 0.00000
32 1.2054 0.00000
33 1.4989 0.00000
34 1.6021 0.00000
35 1.7045 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7015 2.00000
2 -24.0127 2.00000
3 -23.6201 2.00000
4 -23.2053 2.00000
5 -14.4264 2.00000
6 -13.5271 2.00000
7 -12.9596 2.00000
8 -11.6092 2.00000
9 -10.4868 2.00000
10 -10.1666 2.00000
11 -9.4202 2.00000
12 -9.3286 2.00000
13 -8.8591 2.00000
14 -8.7941 2.00000
15 -8.3348 2.00000
16 -8.2474 2.00000
17 -7.9329 2.00000
18 -7.3312 2.00000
19 -7.1315 2.00000
20 -7.0849 2.00000
21 -6.8318 2.00000
22 -6.2195 2.00002
23 -6.1429 2.00020
24 -5.9746 2.00976
25 -5.7112 1.99336
26 -0.1651 0.00000
27 0.1996 0.00000
28 0.4148 0.00000
29 0.6017 0.00000
30 0.8360 0.00000
31 1.1975 0.00000
32 1.2922 0.00000
33 1.3919 0.00000
34 1.5451 0.00000
35 1.7879 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.7014 2.00000
2 -24.0127 2.00000
3 -23.6200 2.00000
4 -23.2053 2.00000
5 -14.4255 2.00000
6 -13.5277 2.00000
7 -12.9614 2.00000
8 -11.6088 2.00000
9 -10.4808 2.00000
10 -10.1666 2.00000
11 -9.4212 2.00000
12 -9.3378 2.00000
13 -8.8567 2.00000
14 -8.7916 2.00000
15 -8.3370 2.00000
16 -8.2489 2.00000
17 -7.9324 2.00000
18 -7.3318 2.00000
19 -7.1265 2.00000
20 -7.0815 2.00000
21 -6.8312 2.00000
22 -6.2183 2.00002
23 -6.1398 2.00022
24 -5.9827 2.00843
25 -5.7095 1.98928
26 -0.1280 0.00000
27 0.2147 0.00000
28 0.4348 0.00000
29 0.5942 0.00000
30 0.8472 0.00000
31 1.1440 0.00000
32 1.1859 0.00000
33 1.2931 0.00000
34 1.4886 0.00000
35 1.6954 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.7014 2.00000
2 -24.0127 2.00000
3 -23.6202 2.00000
4 -23.2054 2.00000
5 -14.4255 2.00000
6 -13.5276 2.00000
7 -12.9614 2.00000
8 -11.6087 2.00000
9 -10.4816 2.00000
10 -10.1666 2.00000
11 -9.4208 2.00000
12 -9.3367 2.00000
13 -8.8582 2.00000
14 -8.7926 2.00000
15 -8.3371 2.00000
16 -8.2483 2.00000
17 -7.9325 2.00000
18 -7.3317 2.00000
19 -7.1263 2.00000
20 -7.0809 2.00000
21 -6.8294 2.00000
22 -6.2195 2.00002
23 -6.1431 2.00020
24 -5.9803 2.00880
25 -5.7068 1.98280
26 -0.1547 0.00000
27 0.1462 0.00000
28 0.4322 0.00000
29 0.7272 0.00000
30 0.8923 0.00000
31 0.9975 0.00000
32 1.2645 0.00000
33 1.3875 0.00000
34 1.4768 0.00000
35 1.6016 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7015 2.00000
2 -24.0127 2.00000
3 -23.6201 2.00000
4 -23.2053 2.00000
5 -14.4264 2.00000
6 -13.5272 2.00000
7 -12.9595 2.00000
8 -11.6093 2.00000
9 -10.4855 2.00000
10 -10.1667 2.00000
11 -9.4210 2.00000
12 -9.3294 2.00000
13 -8.8591 2.00000
14 -8.7923 2.00000
15 -8.3348 2.00000
16 -8.2475 2.00000
17 -7.9332 2.00000
18 -7.3309 2.00000
19 -7.1318 2.00000
20 -7.0856 2.00000
21 -6.8326 2.00000
22 -6.2200 2.00002
23 -6.1397 2.00022
24 -5.9749 2.00972
25 -5.7143 2.00042
26 -0.1448 0.00000
27 0.2908 0.00000
28 0.4834 0.00000
29 0.6500 0.00000
30 0.8644 0.00000
31 0.9794 0.00000
32 1.2076 0.00000
33 1.3619 0.00000
34 1.5524 0.00000
35 1.6807 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.7010 2.00000
2 -24.0123 2.00000
3 -23.6197 2.00000
4 -23.2050 2.00000
5 -14.4252 2.00000
6 -13.5274 2.00000
7 -12.9610 2.00000
8 -11.6086 2.00000
9 -10.4801 2.00000
10 -10.1663 2.00000
11 -9.4212 2.00000
12 -9.3373 2.00000
13 -8.8579 2.00000
14 -8.7906 2.00000
15 -8.3366 2.00000
16 -8.2480 2.00000
17 -7.9327 2.00000
18 -7.3309 2.00000
19 -7.1261 2.00000
20 -7.0808 2.00000
21 -6.8298 2.00000
22 -6.2196 2.00002
23 -6.1394 2.00022
24 -5.9802 2.00881
25 -5.7094 1.98895
26 -0.1354 0.00000
27 0.2381 0.00000
28 0.4774 0.00000
29 0.6195 0.00000
30 0.9672 0.00000
31 1.1282 0.00000
32 1.2477 0.00000
33 1.3047 0.00000
34 1.4363 0.00000
35 1.6417 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
13.640 -16.710 -0.050 -0.021 0.011 0.063 0.026 -0.014
-16.710 20.501 0.064 0.027 -0.014 -0.081 -0.033 0.017
-0.050 0.064 -10.211 0.015 -0.039 12.607 -0.020 0.052
-0.021 0.027 0.015 -10.206 0.061 -0.020 12.600 -0.082
0.011 -0.014 -0.039 0.061 -10.288 0.052 -0.082 12.709
0.063 -0.081 12.607 -0.020 0.052 -15.482 0.027 -0.070
0.026 -0.033 -0.020 12.600 -0.082 0.027 -15.473 0.110
-0.014 0.017 0.052 -0.082 12.709 -0.070 0.110 -15.619
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.176 0.072 -0.036 0.071 0.029 -0.014
0.572 0.142 0.164 0.067 -0.035 0.033 0.013 -0.006
0.176 0.164 2.283 -0.025 0.072 0.293 -0.020 0.053
0.072 0.067 -0.025 2.292 -0.122 -0.020 0.289 -0.084
-0.036 -0.035 0.072 -0.122 2.445 0.053 -0.084 0.399
0.071 0.033 0.293 -0.020 0.053 0.042 -0.006 0.015
0.029 0.013 -0.020 0.289 -0.084 -0.006 0.043 -0.023
-0.014 -0.006 0.053 -0.084 0.399 0.015 -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 -65.64922 1288.72647 -167.98739 -98.30109 -92.48125 -687.18291
Hartree 718.15823 1646.80204 658.47307 -57.34242 -47.01185 -485.87768
E(xc) -204.71040 -203.58468 -204.74302 -0.05270 -0.21080 -0.54750
Local -1243.56829 -3471.89948 -1086.78290 150.28991 130.94199 1159.29508
n-local 14.48197 15.20049 15.36808 -2.47694 -0.08725 0.93617
augment 8.23243 5.82213 8.35249 0.64144 0.46141 0.43022
Kinetic 764.41085 707.44615 769.57238 9.72269 7.39234 11.34576
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1113879 -3.9538263 -0.2142341 2.4808842 -0.9953994 -1.6008634
in kB -1.7806405 -6.3347309 -0.3432410 3.9748165 -1.5948064 -2.5648671
external PRESSURE = -2.8195375 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
-----------------------------------------------------------------------------------------------
-.455E+02 0.200E+03 0.646E+02 0.499E+02 -.221E+03 -.731E+02 -.462E+01 0.206E+02 0.849E+01 -.757E-04 0.102E-02 0.303E-04
-.630E+02 -.390E+02 0.142E+03 0.550E+02 0.375E+02 -.151E+03 0.768E+01 0.152E+01 0.884E+01 0.655E-04 -.361E-03 -.122E-03
0.455E+02 0.600E+02 -.156E+03 -.342E+02 -.620E+02 0.165E+03 -.114E+02 0.219E+01 -.880E+01 -.391E-03 0.727E-03 -.221E-03
0.578E+02 -.132E+03 -.604E+01 -.402E+02 0.112E+03 -.568E+01 -.173E+02 0.185E+02 0.123E+02 -.583E-03 -.228E-03 0.744E-03
0.118E+03 0.145E+03 -.195E+02 -.120E+03 -.147E+03 0.186E+02 0.233E+01 0.199E+01 0.756E+00 -.399E-03 0.191E-04 0.493E-04
-.171E+03 0.539E+02 0.465E+02 0.175E+03 -.572E+02 -.448E+02 -.344E+01 0.285E+01 -.150E+01 0.186E-03 0.576E-03 -.113E-03
0.108E+03 -.576E+02 -.154E+03 -.111E+03 0.586E+02 0.157E+03 0.220E+01 -.133E+01 -.263E+01 -.124E-03 0.240E-03 0.184E-03
-.416E+02 -.137E+03 0.630E+02 0.459E+02 0.144E+03 -.641E+02 -.370E+01 -.701E+01 0.895E+00 0.814E-04 0.176E-03 -.865E-04
0.104E+02 0.413E+02 -.297E+02 -.104E+02 -.439E+02 0.317E+02 0.441E-01 0.254E+01 -.194E+01 0.214E-05 0.197E-04 -.393E-04
0.461E+02 0.169E+02 0.263E+02 -.488E+02 -.169E+02 -.284E+02 0.254E+01 0.581E-01 0.198E+01 0.452E-04 0.245E-04 0.295E-04
-.329E+02 0.252E+02 0.352E+02 0.341E+02 -.263E+02 -.374E+02 -.142E+01 0.172E+01 0.208E+01 -.764E-04 0.124E-03 0.787E-04
-.458E+02 0.623E+01 -.275E+02 0.477E+02 -.585E+01 0.298E+02 -.203E+01 0.664E-01 -.229E+01 -.763E-04 0.815E-04 -.107E-03
0.508E+02 -.576E+01 -.160E+02 -.541E+02 0.576E+01 0.162E+02 0.317E+01 0.766E-01 -.159E+00 0.114E-03 0.826E-04 -.590E-04
-.738E+01 -.164E+02 -.496E+02 0.869E+01 0.172E+02 0.524E+02 -.134E+01 -.787E+00 -.278E+01 -.261E-05 0.326E-04 -.413E-04
0.194E+02 -.378E+02 0.252E+02 -.217E+02 0.393E+02 -.258E+02 0.228E+01 -.179E+01 0.166E+00 -.389E-05 0.717E-05 -.790E-04
-.184E+02 -.238E+02 0.395E+02 0.199E+02 0.247E+02 -.424E+02 -.105E+01 -.926E+00 0.281E+01 -.268E-04 -.423E-05 0.125E-04
-.353E+02 -.283E+02 -.248E+02 0.372E+02 0.293E+02 0.275E+02 -.149E+01 -.747E+00 -.271E+01 0.377E-04 0.812E-05 -.151E-04
0.306E+02 -.102E+03 0.220E+02 -.327E+02 0.112E+03 -.251E+02 0.147E+01 -.864E+01 0.298E+01 -.728E-04 0.188E-03 -.730E-04
-----------------------------------------------------------------------------------------------
0.261E+02 -.309E+02 -.185E+02 -.107E-12 0.711E-13 -.213E-13 -.261E+02 0.309E+02 0.185E+02 -.130E-02 0.273E-02 0.173E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70368 2.29267 4.83204 -0.190194 -0.028339 -0.039177
5.29561 4.78228 3.97096 -0.265987 0.043958 -0.116348
3.33291 3.74861 6.57818 -0.118180 0.186393 0.377270
3.31674 6.21905 5.77628 0.257775 -1.654357 0.574117
3.32909 2.35942 5.71966 0.146798 -0.060828 -0.162553
5.91073 3.31156 4.36491 0.240788 -0.459109 0.154658
2.78619 5.23967 6.97459 -0.070701 -0.347434 0.341805
5.14239 6.45078 4.03318 0.539881 -0.243915 -0.145548
3.30482 1.18482 6.62388 0.024648 -0.017068 0.132347
2.16013 2.33501 4.81842 -0.217562 0.006211 -0.152987
6.60517 2.51379 3.28909 -0.262871 0.604292 -0.167245
6.89819 3.33378 5.49571 -0.144819 0.447767 -0.040449
1.30305 5.21615 7.04798 -0.106081 0.077561 0.008345
3.40380 5.61396 8.27541 -0.036078 0.011677 0.002838
3.91571 7.31503 4.02321 -0.083875 -0.232863 -0.496850
5.68296 6.88167 2.72376 0.510763 0.034160 -0.102399
5.86077 6.82541 5.26845 0.346068 0.321132 -0.059006
3.14893 7.10153 5.49488 -0.570373 1.310763 -0.108817
-----------------------------------------------------------------------------------
total drift: -0.008440 -0.010228 -0.001148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.5563112318 eV
energy without entropy= -89.5708852488 energy(sigma->0) = -89.56116924
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.971 0.006 4.216
2 1.229 2.968 0.004 4.201
3 1.232 2.988 0.004 4.224
4 1.239 2.997 0.009 4.245
5 0.673 0.969 0.315 1.958
6 0.665 0.944 0.303 1.912
7 0.672 0.966 0.310 1.947
8 0.681 0.949 0.205 1.835
9 0.153 0.001 0.000 0.154
10 0.154 0.001 0.000 0.155
11 0.150 0.001 0.000 0.150
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.159 0.007 0.001 0.166
--------------------------------------------------
tot 9.16 15.76 1.16 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 164.875
User time (sec): 164.027
System time (sec): 0.848
Elapsed time (sec): 165.026
Maximum memory used (kb): 896456.
Average memory used (kb): N/A
Minor page faults: 157594
Major page faults: 0
Voluntary context switches: 2816