iterations/neb0_image08_iter88_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 00:34:52
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 0.472 0.218 0.489- 6 1.64 5 1.65
2 0.559 0.460 0.400- 8 1.64 6 1.64
3 0.329 0.353 0.678- 7 1.65 5 1.65
4 0.368 0.585 0.544- 7 1.64 8 1.65
5 0.333 0.221 0.578- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.603 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.515 0.675- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.100 0.664- 5 1.49
10 0.218 0.226 0.484- 5 1.49
11 0.663 0.245 0.325- 6 1.48
12 0.697 0.314 0.560- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.571 0.800- 7 1.49
15 0.333 0.844 0.417- 18 0.75
16 0.472 0.684 0.333- 8 1.48
17 0.608 0.671 0.538- 8 1.49
18 0.312 0.816 0.484- 15 0.75
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)
0.471923280 0.218435880 0.489366490
0.558974150 0.459533930 0.400312140
0.329363980 0.352580660 0.677958100
0.367924530 0.584931640 0.543901720
0.333254440 0.221124720 0.578039690
0.602626090 0.307437430 0.444411150
0.298771560 0.514599490 0.675255180
0.504602760 0.605070400 0.453621170
0.329817450 0.099530580 0.663554700
0.217683880 0.226411880 0.483512130
0.663434460 0.244621570 0.324562980
0.696981300 0.314282310 0.559896690
0.152261700 0.538037380 0.665412720
0.356444710 0.571225500 0.799999410
0.333114370 0.844103210 0.416805030
0.472309250 0.683921160 0.332608820
0.608439280 0.670807640 0.538278600
0.312158930 0.815862610 0.483561230
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)
0.47192328 0.21843588 0.48936649
0.55897415 0.45953393 0.40031214
0.32936398 0.35258066 0.67795810
0.36792453 0.58493164 0.54390172
0.33325444 0.22112472 0.57803969
0.60262609 0.30743743 0.44441115
0.29877156 0.51459949 0.67525518
0.50460276 0.60507040 0.45362117
0.32981745 0.09953058 0.66355470
0.21768388 0.22641188 0.48351213
0.66343446 0.24462157 0.32456298
0.69698130 0.31428231 0.55989669
0.15226170 0.53803738 0.66541272
0.35644471 0.57122550 0.79999941
0.33311437 0.84410321 0.41680503
0.47230925 0.68392116 0.33260882
0.60843928 0.67080764 0.53827860
0.31215893 0.81586261 0.48356123
position of ions in cartesian coordinates (Angst):
4.71923280 2.18435880 4.89366490
5.58974150 4.59533930 4.00312140
3.29363980 3.52580660 6.77958100
3.67924530 5.84931640 5.43901720
3.33254440 2.21124720 5.78039690
6.02626090 3.07437430 4.44411150
2.98771560 5.14599490 6.75255180
5.04602760 6.05070400 4.53621170
3.29817450 0.99530580 6.63554700
2.17683880 2.26411880 4.83512130
6.63434460 2.44621570 3.24562980
6.96981300 3.14282310 5.59896690
1.52261700 5.38037380 6.65412720
3.56444710 5.71225500 7.99999410
3.33114370 8.44103210 4.16805030
4.72309250 6.83921160 3.32608820
6.08439280 6.70807640 5.38278600
3.12158930 8.15862610 4.83561230
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1354
Maximum index for augmentation-charges 4062 (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 : 624
total energy-change (2. order) : 0.3753747E+03 (-0.1427695E+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 = 1091.18822037
-Hartree energ DENC = -2882.94088466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16992110
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00581524
eigenvalues EBANDS = -265.77321978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.37467026 eV
energy without entropy = 375.36885502 energy(sigma->0) = 375.37273184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3717279E+03 (-0.3584292E+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 = 1091.18822037
-Hartree energ DENC = -2882.94088466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16992110
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00450176
eigenvalues EBANDS = -637.49976592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.64681064 eV
energy without entropy = 3.64230888 energy(sigma->0) = 3.64531005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003291E+03 (-0.9998786E+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 = 1091.18822037
-Hartree energ DENC = -2882.94088466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16992110
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01554562
eigenvalues EBANDS = -737.83993248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68231205 eV
energy without entropy = -96.69785767 energy(sigma->0) = -96.68749393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4398379E+01 (-0.4388261E+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 = 1091.18822037
-Hartree energ DENC = -2882.94088466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16992110
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02085890
eigenvalues EBANDS = -742.24362525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08069154 eV
energy without entropy = -101.10155044 energy(sigma->0) = -101.08764451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8778906E-01 (-0.8774930E-01)
number of electron 50.0000170 magnetization
augmentation part 2.6936060 magnetization
Broyden mixing:
rms(total) = 0.22621E+01 rms(broyden)= 0.22612E+01
rms(prec ) = 0.27644E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -2882.94088466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16992110
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02045145
eigenvalues EBANDS = -742.33100686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16848060 eV
energy without entropy = -101.18893205 energy(sigma->0) = -101.17529775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8591248E+01 (-0.3076040E+01)
number of electron 50.0000140 magnetization
augmentation part 2.1246574 magnetization
Broyden mixing:
rms(total) = 0.11845E+01 rms(broyden)= 0.11842E+01
rms(prec ) = 0.13168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -2984.50588492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95917033
PAW double counting = 3148.80115972 -3087.17993601
entropy T*S EENTRO = 0.01893365
eigenvalues EBANDS = -637.49404664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57723230 eV
energy without entropy = -92.59616595 energy(sigma->0) = -92.58354351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8579280E+00 (-0.1680749E+00)
number of electron 50.0000137 magnetization
augmentation part 2.0392481 magnetization
Broyden mixing:
rms(total) = 0.48038E+00 rms(broyden)= 0.48032E+00
rms(prec ) = 0.58490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.1136 1.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3010.79635755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10989185
PAW double counting = 4849.73493227 -4788.23336775
entropy T*S EENTRO = 0.01657157
eigenvalues EBANDS = -612.37434621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71930425 eV
energy without entropy = -91.73587582 energy(sigma->0) = -91.72482811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3787396E+00 (-0.5596596E-01)
number of electron 50.0000139 magnetization
augmentation part 2.0590013 magnetization
Broyden mixing:
rms(total) = 0.16179E+00 rms(broyden)= 0.16177E+00
rms(prec ) = 0.22153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.1892 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3026.53818333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40844740
PAW double counting = 5616.75117044 -5555.25822776
entropy T*S EENTRO = 0.01506957
eigenvalues EBANDS = -597.54221255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34056465 eV
energy without entropy = -91.35563422 energy(sigma->0) = -91.34558784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8266022E-01 (-0.1287766E-01)
number of electron 50.0000139 magnetization
augmentation part 2.0607371 magnetization
Broyden mixing:
rms(total) = 0.42449E-01 rms(broyden)= 0.42426E-01
rms(prec ) = 0.86298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
2.4673 1.0949 1.0949 1.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3042.35405155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40348748
PAW double counting = 5915.17644054 -5853.73694724
entropy T*S EENTRO = 0.01499875
eigenvalues EBANDS = -582.58520398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25790443 eV
energy without entropy = -91.27290318 energy(sigma->0) = -91.26290401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9349846E-02 (-0.4686293E-02)
number of electron 50.0000138 magnetization
augmentation part 2.0500483 magnetization
Broyden mixing:
rms(total) = 0.30714E-01 rms(broyden)= 0.30701E-01
rms(prec ) = 0.53625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
2.5024 2.5024 0.9468 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3052.61108068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80689988
PAW double counting = 5930.37567130 -5868.95123414
entropy T*S EENTRO = 0.01533747
eigenvalues EBANDS = -572.70751998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24855458 eV
energy without entropy = -91.26389205 energy(sigma->0) = -91.25366707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4721818E-02 (-0.1377979E-02)
number of electron 50.0000138 magnetization
augmentation part 2.0576446 magnetization
Broyden mixing:
rms(total) = 0.15606E-01 rms(broyden)= 0.15598E-01
rms(prec ) = 0.30430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
2.8317 2.0267 2.0267 0.9421 1.1473 1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3053.76579228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69918289
PAW double counting = 5839.54205564 -5778.06907878
entropy T*S EENTRO = 0.01525331
eigenvalues EBANDS = -571.49826874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25327640 eV
energy without entropy = -91.26852971 energy(sigma->0) = -91.25836084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2989671E-02 (-0.3270630E-03)
number of electron 50.0000139 magnetization
augmentation part 2.0584491 magnetization
Broyden mixing:
rms(total) = 0.12787E-01 rms(broyden)= 0.12786E-01
rms(prec ) = 0.20538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7802
3.6090 2.5962 1.9595 1.0004 1.0125 1.1419 1.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3056.76362144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80000176
PAW double counting = 5861.91379192 -5800.43703451
entropy T*S EENTRO = 0.01519174
eigenvalues EBANDS = -568.60796711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25626607 eV
energy without entropy = -91.27145781 energy(sigma->0) = -91.26132998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3641009E-02 (-0.1790081E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0552289 magnetization
Broyden mixing:
rms(total) = 0.45244E-02 rms(broyden)= 0.45196E-02
rms(prec ) = 0.89621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
4.5012 2.5773 2.1486 1.3574 1.1551 1.1551 0.9505 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3058.33248546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81802486
PAW double counting = 5864.38908568 -5802.91526798
entropy T*S EENTRO = 0.01525382
eigenvalues EBANDS = -567.05788957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25990708 eV
energy without entropy = -91.27516090 energy(sigma->0) = -91.26499168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3086184E-02 (-0.5612434E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0545732 magnetization
Broyden mixing:
rms(total) = 0.41981E-02 rms(broyden)= 0.41965E-02
rms(prec ) = 0.63101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9486
5.5929 2.6738 2.4254 1.6382 0.9105 1.0783 1.0783 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3059.03185215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83122142
PAW double counting = 5872.28891006 -5810.81662392
entropy T*S EENTRO = 0.01527523
eigenvalues EBANDS = -566.37329547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26299326 eV
energy without entropy = -91.27826850 energy(sigma->0) = -91.26808501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2112799E-02 (-0.1964784E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0542446 magnetization
Broyden mixing:
rms(total) = 0.39529E-02 rms(broyden)= 0.39526E-02
rms(prec ) = 0.52318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0325
6.4953 2.9142 2.4852 1.9854 1.1878 1.1878 0.9481 0.9481 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3059.27485216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83549081
PAW double counting = 5873.50447425 -5812.03412535
entropy T*S EENTRO = 0.01525757
eigenvalues EBANDS = -566.13472276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26510606 eV
energy without entropy = -91.28036363 energy(sigma->0) = -91.27019192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1085222E-02 (-0.4020496E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0559071 magnetization
Broyden mixing:
rms(total) = 0.23482E-02 rms(broyden)= 0.23456E-02
rms(prec ) = 0.30915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
6.8788 3.2070 2.5690 1.9814 1.1493 1.1493 1.1705 0.9399 0.9399 1.1051
1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3059.02911233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81660547
PAW double counting = 5864.03209099 -5802.55793704
entropy T*S EENTRO = 0.01522882
eigenvalues EBANDS = -566.36643877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26619128 eV
energy without entropy = -91.28142010 energy(sigma->0) = -91.27126756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3116542E-03 (-0.9075441E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0555760 magnetization
Broyden mixing:
rms(total) = 0.12755E-02 rms(broyden)= 0.12748E-02
rms(prec ) = 0.16660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0204
7.1005 3.5043 2.6104 2.2406 1.6875 1.1719 1.1719 1.1074 1.1074 0.9172
0.9172 0.7088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3059.07264305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81926604
PAW double counting = 5866.25034554 -5804.77736341
entropy T*S EENTRO = 0.01525564
eigenvalues EBANDS = -566.32473526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26650294 eV
energy without entropy = -91.28175857 energy(sigma->0) = -91.27158815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2244488E-03 (-0.4167067E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0554961 magnetization
Broyden mixing:
rms(total) = 0.12259E-02 rms(broyden)= 0.12257E-02
rms(prec ) = 0.15313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
7.3019 4.0361 2.5161 2.5161 1.8458 1.1479 1.1479 1.0600 1.0600 0.9045
0.9045 0.8318 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3059.02517901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81709212
PAW double counting = 5865.67825253 -5804.20494986
entropy T*S EENTRO = 0.01525447
eigenvalues EBANDS = -566.37056920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26672739 eV
energy without entropy = -91.28198185 energy(sigma->0) = -91.27181221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4969630E-04 (-0.9441929E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0553996 magnetization
Broyden mixing:
rms(total) = 0.54379E-03 rms(broyden)= 0.54361E-03
rms(prec ) = 0.67332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9828
7.5243 4.1602 2.6213 2.4515 1.8431 1.0032 1.0032 1.1604 1.1604 1.0533
1.0533 0.9118 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3059.02267925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81721364
PAW double counting = 5865.96492238 -5804.49174512
entropy T*S EENTRO = 0.01524651
eigenvalues EBANDS = -566.37310681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26677708 eV
energy without entropy = -91.28202359 energy(sigma->0) = -91.27185925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3257966E-04 (-0.1109109E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0554129 magnetization
Broyden mixing:
rms(total) = 0.35947E-03 rms(broyden)= 0.35903E-03
rms(prec ) = 0.45436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9999
7.7595 4.5762 2.6174 2.6174 1.7949 1.7949 0.9245 0.9245 1.1182 1.1182
1.0443 1.0443 0.9357 0.9357 0.7930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3059.02323247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81729408
PAW double counting = 5866.37231331 -5804.89910938
entropy T*S EENTRO = 0.01524237
eigenvalues EBANDS = -566.37268914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26680966 eV
energy without entropy = -91.28205203 energy(sigma->0) = -91.27189045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2392563E-04 (-0.3174487E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0553939 magnetization
Broyden mixing:
rms(total) = 0.30042E-03 rms(broyden)= 0.30039E-03
rms(prec ) = 0.38372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0040
7.9149 4.8029 2.8560 2.4534 2.0526 2.0526 0.9915 0.9915 1.1386 1.1386
1.0379 1.0379 0.9370 0.9370 0.8605 0.8605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3059.02757893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81759874
PAW double counting = 5866.98359664 -5805.51055217
entropy T*S EENTRO = 0.01524299
eigenvalues EBANDS = -566.36851243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26683359 eV
energy without entropy = -91.28207658 energy(sigma->0) = -91.27191458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.8824916E-05 (-0.1875049E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0553939 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.18822037
-Hartree energ DENC = -3059.03492067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81806499
PAW double counting = 5867.33521864 -5805.86231890
entropy T*S EENTRO = 0.01524582
eigenvalues EBANDS = -566.36150387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26684241 eV
energy without entropy = -91.28208823 energy(sigma->0) = -91.27192435
--------------------------------------------------------------------------------------------------------
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 -79.6813 2 -79.6991 3 -79.7206 4 -79.7436 5 -93.1595
6 -93.1197 7 -93.1686 8 -93.1558 9 -39.6930 10 -39.6543
11 -39.6836 12 -39.6386 13 -39.7119 14 -39.7137 15 -40.3301
16 -39.7128 17 -39.7004 18 -40.3566
E-fermi : -5.7491 XC(G=0): -2.5860 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3181 2.00000
2 -23.7902 2.00000
3 -23.7883 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.678 -16.760 -0.043 -0.021 0.003 0.055 0.026 -0.004
-16.760 20.565 0.055 0.026 -0.004 -0.070 -0.033 0.006
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-0.021 0.026 0.012 -10.251 0.062 -0.016 12.663 -0.083
0.003 -0.004 -0.038 0.062 -10.343 0.051 -0.083 12.785
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0.026 -0.033 -0.016 12.663 -0.083 0.021 -15.561 0.112
-0.004 0.006 0.051 -0.083 12.785 -0.068 0.112 -15.726
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.152 0.071 -0.012 0.061 0.029 -0.005
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0.152 0.141 2.266 -0.028 0.075 0.281 -0.017 0.052
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-0.005 -0.002 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ 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 72.87727 1237.36496 -219.05613 -67.61384 -55.74157 -722.14074
Hartree 785.35199 1691.28728 582.38453 -53.38988 -38.69536 -469.42057
E(xc) -204.59074 -203.99503 -204.67961 -0.05889 -0.08716 -0.64023
Local -1438.88095 -3489.52020 -947.94803 121.01946 91.36787 1167.28445
n-local 15.08875 14.61710 15.33101 0.00923 0.10536 0.71030
augment 7.61021 6.93865 7.78134 0.00399 0.05983 0.77038
Kinetic 752.04344 733.67071 755.08630 -0.51382 3.00700 23.41037
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9669748 -2.1034631 -3.5675347 -0.5437592 0.0159675 -0.0260356
in kB -4.7536197 -3.3701209 -5.7158232 -0.8711987 0.0255828 -0.0417136
external PRESSURE = -4.6131879 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
-----------------------------------------------------------------------------------------------
-.360E+02 0.192E+03 0.641E+02 0.374E+02 -.209E+03 -.726E+02 -.148E+01 0.178E+02 0.852E+01 0.253E-04 0.297E-04 0.103E-03
-.118E+03 -.431E+02 0.170E+03 0.120E+03 0.443E+02 -.190E+03 -.195E+01 -.122E+01 0.197E+02 0.109E-03 0.230E-03 -.526E-03
0.682E+02 0.639E+02 -.195E+03 -.630E+02 -.700E+02 0.215E+03 -.520E+01 0.608E+01 -.200E+02 -.722E-06 -.246E-04 0.651E-03
0.956E+02 -.151E+03 0.126E+02 -.109E+03 0.160E+03 -.210E+02 0.131E+02 -.973E+01 0.837E+01 0.446E-04 0.198E-03 0.672E-04
0.118E+03 0.139E+03 -.138E+02 -.120E+03 -.141E+03 0.136E+02 0.266E+01 0.218E+01 0.249E+00 -.141E-03 0.332E-03 0.470E-03
-.170E+03 0.759E+02 0.379E+02 0.173E+03 -.767E+02 -.378E+02 -.326E+01 0.757E+00 -.101E+00 -.222E-04 0.607E-03 -.236E-03
0.108E+03 -.857E+02 -.135E+03 -.109E+03 0.873E+02 0.138E+03 0.170E+01 -.164E+01 -.227E+01 0.206E-03 -.355E-03 -.502E-04
-.788E+02 -.154E+03 0.549E+02 0.808E+02 0.157E+03 -.559E+02 -.200E+01 -.276E+01 0.102E+01 -.229E-04 -.478E-03 -.914E-04
0.109E+02 0.416E+02 -.286E+02 -.110E+02 -.442E+02 0.305E+02 0.707E-01 0.262E+01 -.184E+01 -.360E-04 -.332E-04 0.502E-04
0.458E+02 0.144E+02 0.272E+02 -.481E+02 -.143E+02 -.291E+02 0.242E+01 -.975E-01 0.199E+01 -.407E-04 0.289E-05 0.265E-04
-.314E+02 0.244E+02 0.392E+02 0.327E+02 -.258E+02 -.418E+02 -.132E+01 0.135E+01 0.262E+01 0.294E-04 0.175E-04 -.613E-04
-.454E+02 0.723E+01 -.295E+02 0.474E+02 -.709E+01 0.319E+02 -.198E+01 -.132E+00 -.242E+01 0.379E-04 0.401E-04 0.259E-04
0.514E+02 -.145E+02 -.103E+02 -.546E+02 0.150E+02 0.101E+02 0.314E+01 -.503E+00 0.214E+00 -.144E-04 -.224E-04 0.505E-04
-.628E+01 -.237E+02 -.489E+02 0.753E+01 0.249E+02 0.515E+02 -.124E+01 -.121E+01 -.269E+01 0.107E-04 0.646E-06 0.363E-04
0.518E+01 -.205E+02 0.287E+02 -.391E+01 0.224E+02 -.330E+02 -.137E+01 -.186E+01 0.444E+01 0.314E-04 0.674E-05 0.470E-04
0.930E+00 -.320E+02 0.432E+02 -.163E+01 0.337E+02 -.459E+02 0.707E+00 -.172E+01 0.267E+01 0.267E-04 0.389E-05 -.229E-04
-.398E+02 -.322E+02 -.195E+02 0.420E+02 0.336E+02 0.213E+02 -.218E+01 -.139E+01 -.178E+01 -.176E-04 -.804E-05 -.481E-05
0.195E+02 -.126E+02 -.115E+02 -.209E+02 0.108E+02 0.158E+02 0.142E+01 0.191E+01 -.443E+01 0.466E-04 0.226E-04 0.153E-04
-----------------------------------------------------------------------------------------------
-.318E+01 -.104E+02 -.143E+02 -.604E-13 -.497E-13 0.426E-13 0.319E+01 0.104E+02 0.143E+02 0.272E-03 0.570E-03 0.549E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71923 2.18436 4.89366 -0.064378 0.023553 0.031625
5.58974 4.59534 4.00312 0.048231 0.004674 0.059279
3.29364 3.52581 6.77958 -0.009096 -0.037437 -0.092027
3.67925 5.84932 5.43902 0.119296 -0.024468 -0.060603
3.33254 2.21125 5.78040 0.004366 -0.013904 -0.004477
6.02626 3.07437 4.44411 0.034951 -0.043329 -0.002546
2.98772 5.14599 6.75255 -0.004923 -0.072062 0.025389
5.04603 6.05070 4.53621 -0.039457 -0.083642 0.039220
3.29817 0.99531 6.63555 0.006984 0.039831 -0.023508
2.17684 2.26412 4.83512 0.042643 -0.003395 0.050864
6.63434 2.44622 3.24563 -0.000368 -0.072078 0.034386
6.96981 3.14282 5.59897 0.010557 0.006615 -0.042464
1.52262 5.38037 6.65413 -0.000767 0.004257 -0.001928
3.56445 5.71225 7.99999 0.003666 0.013555 0.004731
3.33114 8.44103 4.16805 -0.103291 0.103821 0.134617
4.72309 6.83921 3.32609 0.006532 -0.015247 -0.000838
6.08439 6.70808 5.38279 -0.009282 -0.016503 -0.024590
3.12159 8.15863 4.83561 -0.045664 0.185759 -0.127129
-----------------------------------------------------------------------------------
total drift: 0.004051 0.015714 0.013035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2668424123 eV
energy without entropy= -91.2820882336 energy(sigma->0) = -91.27192435
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.972 0.005 4.213
2 1.237 2.973 0.005 4.215
3 1.238 2.965 0.005 4.208
4 1.236 2.974 0.005 4.214
5 0.672 0.952 0.300 1.924
6 0.672 0.957 0.306 1.936
7 0.673 0.956 0.304 1.934
8 0.674 0.955 0.303 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.303
User time (sec): 157.587
System time (sec): 0.716
Elapsed time (sec): 158.415
Maximum memory used (kb): 887016.
Average memory used (kb): N/A
Minor page faults: 170848
Major page faults: 0
Voluntary context switches: 2380