./iterations/neb0_image05_iter124_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 02:15:48
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 0.484 0.432- 6 1.63 8 1.69
3 0.322 0.358 0.669- 7 1.62 5 1.66
4 0.326 0.595 0.536- 18 0.98 7 1.69 8 2.20
5 0.331 0.224 0.572- 9 1.49 10 1.50 1 1.63 3 1.66
6 0.593 0.333 0.449- 11 1.49 12 1.49 2 1.63 1 1.66
7 0.284 0.515 0.679- 13 1.48 14 1.48 3 1.62 4 1.69
8 0.510 0.651 0.429- 17 1.49 16 1.49 15 1.56 2 1.69 4 2.20
9 0.329 0.105 0.661- 5 1.49
10 0.214 0.225 0.479- 5 1.50
11 0.650 0.278 0.323- 6 1.49
12 0.695 0.329 0.557- 6 1.49
13 0.138 0.534 0.690- 7 1.48
14 0.360 0.578 0.789- 7 1.48
15 0.415 0.774 0.446- 8 1.56
16 0.524 0.674 0.282- 8 1.49
17 0.613 0.697 0.525- 8 1.49
18 0.300 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)
0.471164240 0.227319260 0.488304350
0.534966580 0.484204970 0.432248870
0.322221060 0.358047160 0.668668840
0.325971840 0.595339390 0.535508520
0.330944160 0.224084390 0.571645020
0.592757010 0.333180040 0.448888320
0.283683040 0.515353030 0.678635990
0.509567730 0.651384240 0.428881030
0.329365140 0.104739750 0.660673790
0.213599670 0.224848010 0.478841290
0.650408880 0.278132470 0.323071960
0.695161160 0.328865900 0.557376400
0.137578420 0.534162050 0.689525350
0.360312500 0.578033240 0.788729710
0.414981840 0.774430270 0.445566210
0.523812100 0.673501930 0.281853490
0.613480410 0.696888600 0.525142800
0.300110280 0.690003240 0.527496060
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)
0.47116424 0.22731926 0.48830435
0.53496658 0.48420497 0.43224887
0.32222106 0.35804716 0.66866884
0.32597184 0.59533939 0.53550852
0.33094416 0.22408439 0.57164502
0.59275701 0.33318004 0.44888832
0.28368304 0.51535303 0.67863599
0.50956773 0.65138424 0.42888103
0.32936514 0.10473975 0.66067379
0.21359967 0.22484801 0.47884129
0.65040888 0.27813247 0.32307196
0.69516116 0.32886590 0.55737640
0.13757842 0.53416205 0.68952535
0.36031250 0.57803324 0.78872971
0.41498184 0.77443027 0.44556621
0.52381210 0.67350193 0.28185349
0.61348041 0.69688860 0.52514280
0.30011028 0.69000324 0.52749606
position of ions in cartesian coordinates (Angst):
4.71164240 2.27319260 4.88304350
5.34966580 4.84204970 4.32248870
3.22221060 3.58047160 6.68668840
3.25971840 5.95339390 5.35508520
3.30944160 2.24084390 5.71645020
5.92757010 3.33180040 4.48888320
2.83683040 5.15353030 6.78635990
5.09567730 6.51384240 4.28881030
3.29365140 1.04739750 6.60673790
2.13599670 2.24848010 4.78841290
6.50408880 2.78132470 3.23071960
6.95161160 3.28865900 5.57376400
1.37578420 5.34162050 6.89525350
3.60312500 5.78033240 7.88729710
4.14981840 7.74430270 4.45566210
5.23812100 6.73501930 2.81853490
6.13480410 6.96888600 5.25142800
3.00110280 6.90003240 5.27496060
--------------------------------------------------------------------------------------------------------
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 1349
Maximum index for augmentation-charges 4058 (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) : 0.3724344E+03 (-0.1430327E+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 = 1117.90123311
-Hartree energ DENC = -2911.23014821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46691265
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00104293
eigenvalues EBANDS = -267.42732763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.43444498 eV
energy without entropy = 372.43548791 energy(sigma->0) = 372.43479262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3675646E+03 (-0.3550966E+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 = 1117.90123311
-Hartree energ DENC = -2911.23014821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46691265
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00328212
eigenvalues EBANDS = -634.99621113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.86988654 eV
energy without entropy = 4.86660442 energy(sigma->0) = 4.86879250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9894453E+02 (-0.9856184E+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 = 1117.90123311
-Hartree energ DENC = -2911.23014821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46691265
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01188481
eigenvalues EBANDS = -733.94934045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.07464009 eV
energy without entropy = -94.08652490 energy(sigma->0) = -94.07860169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4834550E+01 (-0.4820938E+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 = 1117.90123311
-Hartree energ DENC = -2911.23014821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46691265
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159768
eigenvalues EBANDS = -738.78360373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.90919050 eV
energy without entropy = -98.92078818 energy(sigma->0) = -98.91305639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1026153E+00 (-0.1025587E+00)
number of electron 49.9999969 magnetization
augmentation part 2.6627315 magnetization
Broyden mixing:
rms(total) = 0.21935E+01 rms(broyden)= 0.21925E+01
rms(prec ) = 0.26983E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -2911.23014821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46691265
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -738.88621864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.01180578 eV
energy without entropy = -99.02340310 energy(sigma->0) = -99.01567155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8393952E+01 (-0.2891633E+01)
number of electron 49.9999975 magnetization
augmentation part 2.1144968 magnetization
Broyden mixing:
rms(total) = 0.11271E+01 rms(broyden)= 0.11267E+01
rms(prec ) = 0.12673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
1.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3010.67256200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00151377
PAW double counting = 3064.80223781 -3003.14494974
entropy T*S EENTRO = 0.01963200
eigenvalues EBANDS = -636.16011020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61785406 eV
energy without entropy = -90.63748605 energy(sigma->0) = -90.62439805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8749370E+00 (-0.1798024E+00)
number of electron 49.9999976 magnetization
augmentation part 2.0269754 magnetization
Broyden mixing:
rms(total) = 0.46995E+00 rms(broyden)= 0.46989E+00
rms(prec ) = 0.57921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
1.1337 1.4267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3036.96366023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10082060
PAW double counting = 4624.13951951 -4562.59316299
entropy T*S EENTRO = 0.01973296
eigenvalues EBANDS = -610.98255125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74291709 eV
energy without entropy = -89.76265005 energy(sigma->0) = -89.74949475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3921031E+00 (-0.6084386E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0471020 magnetization
Broyden mixing:
rms(total) = 0.15803E+00 rms(broyden)= 0.15802E+00
rms(prec ) = 0.22186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
2.1549 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3051.92124845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32717758
PAW double counting = 5308.21043315 -5246.65965552
entropy T*S EENTRO = 0.01489240
eigenvalues EBANDS = -596.85879747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35081401 eV
energy without entropy = -89.36570641 energy(sigma->0) = -89.35577814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8435952E-01 (-0.1330710E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0515672 magnetization
Broyden mixing:
rms(total) = 0.44380E-01 rms(broyden)= 0.44356E-01
rms(prec ) = 0.92265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
2.3739 1.1555 1.1555 1.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3067.03403568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26436226
PAW double counting = 5563.81456817 -5502.30787216
entropy T*S EENTRO = 0.01453465
eigenvalues EBANDS = -582.55439603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26645449 eV
energy without entropy = -89.28098913 energy(sigma->0) = -89.27129937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.1126971E-01 (-0.4363652E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0408728 magnetization
Broyden mixing:
rms(total) = 0.31685E-01 rms(broyden)= 0.31673E-01
rms(prec ) = 0.59257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
2.3794 2.3794 0.9153 1.1383 1.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3075.91902924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63620424
PAW double counting = 5616.44912448 -5554.95915446
entropy T*S EENTRO = 0.01611310
eigenvalues EBANDS = -574.01482720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25518478 eV
energy without entropy = -89.27129788 energy(sigma->0) = -89.26055581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2122557E-02 (-0.8140721E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0447691 magnetization
Broyden mixing:
rms(total) = 0.12110E-01 rms(broyden)= 0.12107E-01
rms(prec ) = 0.32771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5822
2.7380 2.1542 0.9565 1.2775 1.1835 1.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3078.15441109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60475919
PAW double counting = 5557.08099926 -5495.55227059
entropy T*S EENTRO = 0.01676737
eigenvalues EBANDS = -571.78953578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25730734 eV
energy without entropy = -89.27407471 energy(sigma->0) = -89.26289646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.2589368E-02 (-0.3485956E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0457386 magnetization
Broyden mixing:
rms(total) = 0.11028E-01 rms(broyden)= 0.11026E-01
rms(prec ) = 0.22240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6049
2.7341 2.7341 1.4638 0.9731 1.0884 1.1206 1.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3080.89776510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68392678
PAW double counting = 5558.52440827 -5496.98771269
entropy T*S EENTRO = 0.01747689
eigenvalues EBANDS = -569.13661516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25989671 eV
energy without entropy = -89.27737360 energy(sigma->0) = -89.26572234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.4737745E-02 (-0.1046139E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0459718 magnetization
Broyden mixing:
rms(total) = 0.68812E-02 rms(broyden)= 0.68776E-02
rms(prec ) = 0.13259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
4.1770 2.5153 2.1441 1.1466 1.1466 0.9178 1.0649 1.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3082.13425861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67285184
PAW double counting = 5543.61906494 -5482.07512838
entropy T*S EENTRO = 0.01905469
eigenvalues EBANDS = -567.90260323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26463445 eV
energy without entropy = -89.28368914 energy(sigma->0) = -89.27098601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2915922E-02 (-0.1487443E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0443349 magnetization
Broyden mixing:
rms(total) = 0.47335E-02 rms(broyden)= 0.47259E-02
rms(prec ) = 0.86349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7955
4.8238 2.6416 2.2431 0.9226 1.0516 1.1529 1.1529 1.0853 1.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.43221984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70832468
PAW double counting = 5554.02202841 -5492.48113676
entropy T*S EENTRO = 0.02055716
eigenvalues EBANDS = -566.64148833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26755037 eV
energy without entropy = -89.28810753 energy(sigma->0) = -89.27440276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.2268192E-02 (-0.4882272E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0447567 magnetization
Broyden mixing:
rms(total) = 0.31653E-02 rms(broyden)= 0.31593E-02
rms(prec ) = 0.62124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8203
5.5050 2.7187 2.2862 1.4188 1.1856 1.1856 1.1304 1.1304 0.9251 0.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.55810303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70129756
PAW double counting = 5552.48138841 -5490.94077123
entropy T*S EENTRO = 0.02157729
eigenvalues EBANDS = -566.51159187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26981856 eV
energy without entropy = -89.29139585 energy(sigma->0) = -89.27701099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1358816E-02 (-0.2657104E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0452564 magnetization
Broyden mixing:
rms(total) = 0.37554E-02 rms(broyden)= 0.37501E-02
rms(prec ) = 0.63900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8104
5.7495 2.8735 2.2710 1.7891 1.1733 1.1733 1.0838 1.0838 0.9325 0.8922
0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.61867142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69638199
PAW double counting = 5552.14625054 -5490.60585405
entropy T*S EENTRO = 0.02273546
eigenvalues EBANDS = -566.44840421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27117738 eV
energy without entropy = -89.29391284 energy(sigma->0) = -89.27875587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4324969E-03 (-0.1891820E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0453175 magnetization
Broyden mixing:
rms(total) = 0.28067E-02 rms(broyden)= 0.28023E-02
rms(prec ) = 0.53078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
5.7627 2.8355 2.1962 0.9732 0.9732 1.4742 1.2242 1.2242 1.2112 1.2112
0.9388 0.7009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.64138559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69517304
PAW double counting = 5552.63721794 -5491.09703437
entropy T*S EENTRO = 0.02356831
eigenvalues EBANDS = -566.42553352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27160988 eV
energy without entropy = -89.29517819 energy(sigma->0) = -89.27946598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2372472E-03 (-0.1179773E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0449949 magnetization
Broyden mixing:
rms(total) = 0.21656E-02 rms(broyden)= 0.21605E-02
rms(prec ) = 0.45552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0121
5.1974 5.1974 3.0680 2.4278 2.1408 1.0375 1.0375 1.1381 1.1381 1.0547
1.0547 0.9120 0.7530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.66101408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69643838
PAW double counting = 5553.68381178 -5492.14409688
entropy T*S EENTRO = 0.02433881
eigenvalues EBANDS = -566.40770945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27184712 eV
energy without entropy = -89.29618594 energy(sigma->0) = -89.27996006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3786364E-03 (-0.5797266E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0448710 magnetization
Broyden mixing:
rms(total) = 0.33707E-02 rms(broyden)= 0.33542E-02
rms(prec ) = 0.42358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8073
5.9096 3.0688 2.0451 2.0451 2.2960 1.5884 1.0021 1.0021 1.1868 1.1868
1.2450 0.9841 0.9528 0.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.70741434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69693841
PAW double counting = 5554.61854042 -5493.07878309
entropy T*S EENTRO = 0.02565462
eigenvalues EBANDS = -566.36354609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27222576 eV
energy without entropy = -89.29788038 energy(sigma->0) = -89.28077730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.6628851E-04 (-0.2546692E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0449812 magnetization
Broyden mixing:
rms(total) = 0.16041E-02 rms(broyden)= 0.15975E-02
rms(prec ) = 0.29133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9210
6.4541 3.9390 2.7054 2.7054 2.6126 1.9271 1.1294 1.1294 1.0034 1.0034
1.0349 1.0349 0.8912 0.6225 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.70234970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69640560
PAW double counting = 5553.99793123 -5492.45832694
entropy T*S EENTRO = 0.02515837
eigenvalues EBANDS = -566.36736235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27215947 eV
energy without entropy = -89.29731784 energy(sigma->0) = -89.28054560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.8052482E-04 (-0.4647200E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0451538 magnetization
Broyden mixing:
rms(total) = 0.15548E-02 rms(broyden)= 0.15540E-02
rms(prec ) = 0.26097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0234
7.3900 6.2598 3.2414 2.5307 2.0453 1.4162 1.0830 1.0830 1.1491 1.1491
0.9396 0.9396 0.8922 0.8922 0.6817 0.6817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.72179910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69669819
PAW double counting = 5553.57218468 -5492.03268298
entropy T*S EENTRO = 0.02533636
eigenvalues EBANDS = -566.34836147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27224000 eV
energy without entropy = -89.29757636 energy(sigma->0) = -89.28068545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.5579888E-04 (-0.9076889E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0449339 magnetization
Broyden mixing:
rms(total) = 0.89215E-03 rms(broyden)= 0.88467E-03
rms(prec ) = 0.13456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
7.5755 5.0528 3.5833 2.5691 1.9374 1.7337 1.1151 1.1151 1.1406 1.1406
1.0637 1.0637 0.9324 0.9324 0.8912 0.5613 0.5613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.72703302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69673921
PAW double counting = 5553.76284800 -5492.22348355
entropy T*S EENTRO = 0.02564591
eigenvalues EBANDS = -566.34339667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27229580 eV
energy without entropy = -89.29794171 energy(sigma->0) = -89.28084443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.2610144E-04 (-0.3182870E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0448660 magnetization
Broyden mixing:
rms(total) = 0.76817E-03 rms(broyden)= 0.76762E-03
rms(prec ) = 0.10514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9614
7.9737 5.0795 3.4982 2.3176 2.2459 2.2459 1.6195 1.0578 1.0578 1.1382
1.1382 1.0971 1.0971 0.9121 0.8287 0.8287 0.5846 0.5846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.72231934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69643605
PAW double counting = 5553.75900759 -5492.21952494
entropy T*S EENTRO = 0.02558214
eigenvalues EBANDS = -566.34788770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27232190 eV
energy without entropy = -89.29790403 energy(sigma->0) = -89.28084928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.3340381E-04 (-0.1004619E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0449393 magnetization
Broyden mixing:
rms(total) = 0.70395E-03 rms(broyden)= 0.70380E-03
rms(prec ) = 0.91601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
7.8554 4.7726 3.1383 3.1383 2.7312 2.2409 1.5616 1.0339 1.0339 1.0089
1.0089 1.0752 1.0752 0.9856 0.9856 0.8932 0.8697 0.6009 0.6009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.71655973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69606385
PAW double counting = 5553.66784673 -5492.12812665
entropy T*S EENTRO = 0.02556662
eigenvalues EBANDS = -566.35353043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27235530 eV
energy without entropy = -89.29792192 energy(sigma->0) = -89.28087751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1122232E-04 (-0.3362877E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0449664 magnetization
Broyden mixing:
rms(total) = 0.51834E-03 rms(broyden)= 0.51804E-03
rms(prec ) = 0.68767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9701
7.9639 4.4897 4.4897 3.0321 2.4319 2.4319 1.5739 1.2571 1.2571 1.1176
1.1176 1.1168 1.1168 1.2026 0.9195 0.9195 0.9084 0.8712 0.5919 0.5919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.71502464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69600066
PAW double counting = 5553.60179827 -5492.06210195
entropy T*S EENTRO = 0.02553606
eigenvalues EBANDS = -566.35495923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27236652 eV
energy without entropy = -89.29790259 energy(sigma->0) = -89.28087854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.1978167E-04 (-0.1480626E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0449506 magnetization
Broyden mixing:
rms(total) = 0.57259E-03 rms(broyden)= 0.57210E-03
rms(prec ) = 0.74605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9121
8.0640 4.5752 4.5752 2.9543 2.3880 2.3880 1.8329 1.4125 1.1068 1.1068
1.1167 1.1167 1.1258 1.1258 0.9223 0.9223 0.9111 0.7787 0.5918 0.5918
0.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.71312641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69596346
PAW double counting = 5553.52077277 -5491.98111891
entropy T*S EENTRO = 0.02555501
eigenvalues EBANDS = -566.35681654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27238631 eV
energy without entropy = -89.29794132 energy(sigma->0) = -89.28090464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1731120E-05 (-0.3076920E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0449506 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.90123311
-Hartree energ DENC = -3083.71212121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69589480
PAW double counting = 5553.49779206 -5491.95807936
entropy T*S EENTRO = 0.02556829
eigenvalues EBANDS = -566.35782693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27238804 eV
energy without entropy = -89.29795632 energy(sigma->0) = -89.28091080
--------------------------------------------------------------------------------------------------------
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 -79.4599 2 -79.0768 3 -80.0167 4 -80.7593 5 -93.1837
6 -92.7605 7 -93.5870 8 -92.8468 9 -39.7239 10 -39.6867
11 -39.2161 12 -39.1814 13 -40.1296 14 -40.1185 15 -39.0386
16 -39.2557 17 -39.2733 18 -44.5253
E-fermi : -5.2816 XC(G=0): -2.5954 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1558 2.00000
2 -24.1868 2.00000
3 -23.5591 2.00000
4 -22.9410 2.00000
5 -14.3310 2.00000
6 -13.3644 2.00000
7 -13.0162 2.00000
8 -11.7789 2.00000
9 -10.6543 2.00000
10 -10.2364 2.00000
11 -9.6438 2.00000
12 -9.2857 2.00000
13 -9.1833 2.00000
14 -8.6646 2.00000
15 -8.6099 2.00000
16 -8.3148 2.00000
17 -8.1253 2.00000
18 -7.5815 2.00000
19 -7.2793 2.00000
20 -7.0571 2.00000
21 -6.7063 2.00000
22 -6.4025 2.00000
23 -6.1217 2.00000
24 -5.5391 2.06980
25 -5.4231 1.92484
26 -0.0962 -0.00000
27 -0.0764 -0.00000
28 0.2018 0.00000
29 0.6670 0.00000
30 0.8953 0.00000
31 1.1953 0.00000
32 1.2878 0.00000
33 1.4504 0.00000
34 1.5542 0.00000
35 1.6836 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1564 2.00000
2 -24.1872 2.00000
3 -23.5597 2.00000
4 -22.9414 2.00000
5 -14.3312 2.00000
6 -13.3649 2.00000
7 -13.0164 2.00000
8 -11.7798 2.00000
9 -10.6537 2.00000
10 -10.2370 2.00000
11 -9.6444 2.00000
12 -9.2858 2.00000
13 -9.1855 2.00000
14 -8.6632 2.00000
15 -8.6107 2.00000
16 -8.3157 2.00000
17 -8.1261 2.00000
18 -7.5820 2.00000
19 -7.2800 2.00000
20 -7.0586 2.00000
21 -6.7068 2.00000
22 -6.4045 2.00000
23 -6.1229 2.00000
24 -5.5397 2.06970
25 -5.4243 1.92919
26 -0.1173 -0.00000
27 0.0731 0.00000
28 0.2764 0.00000
29 0.6531 0.00000
30 0.7624 0.00000
31 1.0230 0.00000
32 1.2029 0.00000
33 1.3706 0.00000
34 1.5462 0.00000
35 1.7382 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1563 2.00000
2 -24.1873 2.00000
3 -23.5596 2.00000
4 -22.9414 2.00000
5 -14.3302 2.00000
6 -13.3651 2.00000
7 -13.0190 2.00000
8 -11.7788 2.00000
9 -10.6508 2.00000
10 -10.2319 2.00000
11 -9.6467 2.00000
12 -9.2983 2.00000
13 -9.1859 2.00000
14 -8.6629 2.00000
15 -8.6109 2.00000
16 -8.3134 2.00000
17 -8.1255 2.00000
18 -7.5811 2.00000
19 -7.2732 2.00000
20 -7.0532 2.00000
21 -6.7028 2.00000
22 -6.4019 2.00000
23 -6.1280 2.00000
24 -5.5481 2.06785
25 -5.4255 1.93308
26 -0.0628 -0.00000
27 -0.0254 -0.00000
28 0.2357 0.00000
29 0.6844 0.00000
30 0.8569 0.00000
31 1.0471 0.00000
32 1.2096 0.00000
33 1.3763 0.00000
34 1.5812 0.00000
35 1.7289 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1564 2.00000
2 -24.1873 2.00000
3 -23.5596 2.00000
4 -22.9414 2.00000
5 -14.3312 2.00000
6 -13.3647 2.00000
7 -13.0164 2.00000
8 -11.7795 2.00000
9 -10.6544 2.00000
10 -10.2369 2.00000
11 -9.6446 2.00000
12 -9.2866 2.00000
13 -9.1840 2.00000
14 -8.6651 2.00000
15 -8.6104 2.00000
16 -8.3144 2.00000
17 -8.1262 2.00000
18 -7.5827 2.00000
19 -7.2807 2.00000
20 -7.0559 2.00000
21 -6.7073 2.00000
22 -6.4040 2.00000
23 -6.1220 2.00000
24 -5.5402 2.06961
25 -5.4238 1.92739
26 -0.1190 -0.00000
27 0.0095 -0.00000
28 0.2496 0.00000
29 0.6029 0.00000
30 0.7861 0.00000
31 1.2005 0.00000
32 1.3348 0.00000
33 1.3719 0.00000
34 1.5006 0.00000
35 1.7380 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1564 2.00000
2 -24.1873 2.00000
3 -23.5596 2.00000
4 -22.9414 2.00000
5 -14.3302 2.00000
6 -13.3652 2.00000
7 -13.0191 2.00000
8 -11.7789 2.00000
9 -10.6498 2.00000
10 -10.2319 2.00000
11 -9.6467 2.00000
12 -9.2981 2.00000
13 -9.1876 2.00000
14 -8.6609 2.00000
15 -8.6114 2.00000
16 -8.3138 2.00000
17 -8.1256 2.00000
18 -7.5806 2.00000
19 -7.2728 2.00000
20 -7.0541 2.00000
21 -6.7027 2.00000
22 -6.4031 2.00000
23 -6.1289 2.00000
24 -5.5474 2.06802
25 -5.4264 1.93587
26 -0.0528 -0.00000
27 0.0886 0.00000
28 0.2955 0.00000
29 0.6282 0.00000
30 0.8760 0.00000
31 1.0093 0.00000
32 1.1342 0.00000
33 1.3012 0.00000
34 1.4417 0.00000
35 1.6455 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1563 2.00000
2 -24.1873 2.00000
3 -23.5596 2.00000
4 -22.9415 2.00000
5 -14.3302 2.00000
6 -13.3650 2.00000
7 -13.0191 2.00000
8 -11.7789 2.00000
9 -10.6504 2.00000
10 -10.2318 2.00000
11 -9.6470 2.00000
12 -9.2989 2.00000
13 -9.1860 2.00000
14 -8.6627 2.00000
15 -8.6109 2.00000
16 -8.3125 2.00000
17 -8.1257 2.00000
18 -7.5814 2.00000
19 -7.2737 2.00000
20 -7.0516 2.00000
21 -6.7030 2.00000
22 -6.4027 2.00000
23 -6.1278 2.00000
24 -5.5482 2.06781
25 -5.4257 1.93372
26 -0.0869 -0.00000
27 -0.0064 -0.00000
28 0.3085 0.00000
29 0.7100 0.00000
30 0.8781 0.00000
31 1.0345 0.00000
32 1.3202 0.00000
33 1.3491 0.00000
34 1.4709 0.00000
35 1.5516 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1564 2.00000
2 -24.1872 2.00000
3 -23.5597 2.00000
4 -22.9413 2.00000
5 -14.3312 2.00000
6 -13.3648 2.00000
7 -13.0164 2.00000
8 -11.7797 2.00000
9 -10.6534 2.00000
10 -10.2369 2.00000
11 -9.6445 2.00000
12 -9.2864 2.00000
13 -9.1856 2.00000
14 -8.6631 2.00000
15 -8.6108 2.00000
16 -8.3147 2.00000
17 -8.1264 2.00000
18 -7.5822 2.00000
19 -7.2803 2.00000
20 -7.0571 2.00000
21 -6.7072 2.00000
22 -6.4052 2.00000
23 -6.1225 2.00000
24 -5.5399 2.06966
25 -5.4245 1.92971
26 -0.1552 -0.00000
27 0.1159 0.00000
28 0.3666 0.00000
29 0.6294 0.00000
30 0.8580 0.00000
31 0.9836 0.00000
32 1.2386 0.00000
33 1.3566 0.00000
34 1.5187 0.00000
35 1.5838 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1559 2.00000
2 -24.1869 2.00000
3 -23.5592 2.00000
4 -22.9410 2.00000
5 -14.3299 2.00000
6 -13.3648 2.00000
7 -13.0188 2.00000
8 -11.7787 2.00000
9 -10.6492 2.00000
10 -10.2315 2.00000
11 -9.6466 2.00000
12 -9.2983 2.00000
13 -9.1874 2.00000
14 -8.6605 2.00000
15 -8.6109 2.00000
16 -8.3124 2.00000
17 -8.1254 2.00000
18 -7.5804 2.00000
19 -7.2727 2.00000
20 -7.0521 2.00000
21 -6.7024 2.00000
22 -6.4034 2.00000
23 -6.1278 2.00000
24 -5.5471 2.06809
25 -5.4263 1.93568
26 -0.1051 -0.00000
27 0.1144 0.00000
28 0.3413 0.00000
29 0.6790 0.00000
30 0.9416 0.00000
31 1.1140 0.00000
32 1.2047 0.00000
33 1.3279 0.00000
34 1.4575 0.00000
35 1.5660 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
13.642 -16.712 -0.046 -0.023 0.015 0.058 0.029 -0.018
-16.712 20.504 0.058 0.030 -0.019 -0.074 -0.038 0.023
-0.046 0.058 -10.213 0.014 -0.043 12.610 -0.019 0.058
-0.023 0.030 0.014 -10.201 0.057 -0.019 12.593 -0.076
0.015 -0.019 -0.043 0.057 -10.293 0.058 -0.076 12.716
0.058 -0.074 12.610 -0.019 0.058 -15.487 0.026 -0.078
0.029 -0.038 -0.019 12.593 -0.076 0.026 -15.464 0.103
-0.018 0.023 0.058 -0.076 12.716 -0.078 0.103 -15.630
total augmentation occupancy for first ion, spin component: 1
3.004 0.570 0.160 0.081 -0.052 0.065 0.033 -0.020
0.570 0.140 0.150 0.075 -0.047 0.030 0.015 -0.009
0.160 0.150 2.281 -0.027 0.082 0.294 -0.020 0.060
0.081 0.075 -0.027 2.286 -0.112 -0.019 0.282 -0.078
-0.052 -0.047 0.082 -0.112 2.444 0.060 -0.078 0.403
0.065 0.030 0.294 -0.019 0.060 0.043 -0.006 0.017
0.033 0.015 -0.020 0.282 -0.078 -0.006 0.040 -0.022
-0.020 -0.009 0.060 -0.078 0.403 0.017 -0.022 0.074
------------------------ 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 98.50566 1353.82768 -334.43418 -95.05380 -114.27634 -656.93945
Hartree 850.22523 1709.40520 524.08797 -53.65418 -76.85144 -460.21205
E(xc) -204.27070 -203.23964 -204.58207 -0.02113 -0.19781 -0.61095
Local -1536.40433 -3602.82150 -786.63535 142.18926 186.01563 1100.78630
n-local 13.76460 15.92577 14.70025 -2.68305 1.00358 2.68141
augment 8.08693 5.64128 8.34474 0.80660 0.13121 0.35724
Kinetic 760.52507 709.25020 768.87743 9.17696 4.08919 12.68470
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0344838 -4.4779735 -2.1081594 0.7606404 -0.0859728 -1.2527964
in kB -3.2596038 -7.1745076 -3.3776451 1.2186808 -0.1377437 -2.0072020
external PRESSURE = -4.6039189 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
-----------------------------------------------------------------------------------------------
-.542E+02 0.198E+03 0.719E+02 0.602E+02 -.217E+03 -.815E+02 -.603E+01 0.188E+02 0.956E+01 0.372E-03 -.196E-02 -.928E-03
-.104E+03 -.432E+02 0.108E+03 0.981E+02 0.454E+02 -.112E+03 0.561E+01 -.200E+01 0.330E+01 0.255E-03 0.663E-03 0.173E-03
0.660E+02 0.706E+02 -.186E+03 -.593E+02 -.785E+02 0.203E+03 -.675E+01 0.799E+01 -.165E+02 0.368E-03 -.473E-03 0.563E-03
0.109E+03 -.103E+03 0.430E+02 -.982E+02 0.820E+02 -.624E+02 -.110E+02 0.208E+02 0.195E+02 -.456E-03 0.255E-02 -.201E-03
0.117E+03 0.148E+03 -.108E+02 -.118E+03 -.151E+03 0.993E+01 0.149E+01 0.247E+01 0.883E+00 0.226E-02 0.654E-04 -.109E-02
-.172E+03 0.641E+02 0.489E+02 0.176E+03 -.648E+02 -.492E+02 -.388E+01 0.626E+00 0.288E+00 -.127E-02 -.394E-02 0.638E-03
0.962E+02 -.795E+02 -.146E+03 -.984E+02 0.807E+02 0.149E+03 0.220E+01 -.116E+01 -.332E+01 -.141E-03 -.199E-03 0.822E-03
-.522E+02 -.146E+03 0.604E+02 0.595E+02 0.153E+03 -.637E+02 -.714E+01 -.728E+01 0.336E+01 -.396E-03 0.352E-02 0.582E-04
0.990E+01 0.419E+02 -.286E+02 -.992E+01 -.444E+02 0.305E+02 0.146E-01 0.255E+01 -.190E+01 0.136E-03 -.622E-04 -.441E-04
0.449E+02 0.170E+02 0.275E+02 -.472E+02 -.170E+02 -.294E+02 0.245E+01 -.536E-02 0.195E+01 0.135E-03 -.300E-04 -.901E-04
-.309E+02 0.205E+02 0.417E+02 0.320E+02 -.215E+02 -.444E+02 -.122E+01 0.121E+01 0.265E+01 -.129E-03 -.219E-03 -.284E-06
-.464E+02 0.843E+01 -.269E+02 0.485E+02 -.847E+01 0.292E+02 -.215E+01 0.998E-01 -.226E+01 -.593E-04 -.137E-03 0.390E-04
0.508E+02 -.117E+02 -.176E+02 -.542E+02 0.121E+02 0.180E+02 0.322E+01 -.391E+00 -.218E+00 -.206E-04 0.140E-03 0.415E-04
-.119E+02 -.244E+02 -.482E+02 0.136E+02 0.257E+02 0.507E+02 -.170E+01 -.137E+01 -.242E+01 0.201E-04 0.133E-03 0.139E-03
0.759E+01 -.446E+02 0.117E+02 -.877E+01 0.467E+02 -.118E+02 0.123E+01 -.215E+01 -.103E+00 0.645E-04 0.365E-04 -.699E-04
-.923E+01 -.209E+02 0.467E+02 0.974E+01 0.214E+02 -.498E+02 -.231E+00 -.467E+00 0.299E+01 -.108E-03 0.317E-03 -.339E-04
-.383E+02 -.288E+02 -.205E+02 0.406E+02 0.298E+02 0.224E+02 -.214E+01 -.949E+00 -.202E+01 -.757E-04 0.278E-03 -.739E-04
0.425E+02 -.980E+02 0.758E+01 -.446E+02 0.105E+03 -.842E+01 0.194E+01 -.763E+01 0.894E+00 -.385E-04 0.856E-03 -.191E-03
-----------------------------------------------------------------------------------------------
0.241E+02 -.311E+02 -.166E+02 0.142E-13 0.128E-12 -.426E-13 -.241E+02 0.312E+02 0.166E+02 0.916E-03 0.153E-02 -.249E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71164 2.27319 4.88304 -0.053652 0.068241 -0.019718
5.34967 4.84205 4.32249 -0.219391 0.197656 -0.113156
3.22221 3.58047 6.68669 -0.034846 0.078225 -0.013519
3.25972 5.95339 5.35509 -0.104298 -0.031329 0.081722
3.30944 2.24084 5.71645 -0.007382 -0.046092 -0.015174
5.92757 3.33180 4.48888 0.093992 -0.092633 -0.011543
2.83683 5.15353 6.78636 -0.036001 0.011002 0.042192
5.09568 6.51384 4.28881 0.187735 -0.223719 0.045097
3.29365 1.04740 6.60674 -0.003798 0.050255 -0.033647
2.13600 2.24848 4.78841 0.108053 -0.009714 0.039991
6.50409 2.78132 3.23072 -0.040648 0.177211 -0.046660
6.95161 3.28866 5.57376 -0.054524 0.052237 0.021415
1.37578 5.34162 6.89525 -0.198068 0.013201 0.147793
3.60312 5.78033 7.88730 0.005139 -0.034522 0.130505
4.14982 7.74430 4.45566 0.051562 -0.119526 -0.130592
5.23812 6.73502 2.81853 0.275564 -0.013204 -0.088805
6.13480 6.96889 5.25143 0.170059 0.097990 -0.094629
3.00110 6.90003 5.27496 -0.139495 -0.175280 0.058730
-----------------------------------------------------------------------------------
total drift: -0.002233 0.033886 0.000893
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2723880365 eV
energy without entropy= -89.2979563248 energy(sigma->0) = -89.28091080
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.213
2 1.231 2.978 0.004 4.212
3 1.235 2.977 0.005 4.218
4 1.251 2.945 0.010 4.206
5 0.672 0.955 0.304 1.931
6 0.667 0.952 0.310 1.929
7 0.678 0.962 0.293 1.933
8 0.665 0.902 0.215 1.782
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 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 0.152 0.001 0.000 0.152
18 0.146 0.006 0.000 0.153
--------------------------------------------------
tot 9.15 15.65 1.15 25.95
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): 162.680
User time (sec): 161.772
System time (sec): 0.908
Elapsed time (sec): 162.841
Maximum memory used (kb): 894596.
Average memory used (kb): N/A
Minor page faults: 176139
Major page faults: 0
Voluntary context switches: 2417