./iterations/neb0_image09_iter47_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:39:56
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 0.212 0.494- 5 1.64 6 1.65
2 0.560 0.451 0.402- 6 1.64 8 1.64
3 0.330 0.355 0.675- 7 1.65 5 1.65
4 0.367 0.586 0.539- 7 1.64 8 1.66
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.296 0.516 0.669- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.341 0.103 0.683- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.325- 6 1.48
12 0.702 0.308 0.556- 6 1.49
13 0.149 0.538 0.657- 7 1.49
14 0.350 0.577 0.794- 7 1.49
15 0.324 0.878 0.412- 18 0.76
16 0.479 0.677 0.328- 8 1.48
17 0.610 0.665 0.536- 8 1.49
18 0.307 0.852 0.483- 15 0.76
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)
0.472000740 0.211961160 0.494250630
0.559867870 0.451332280 0.402026010
0.329649470 0.355326790 0.674629030
0.367309960 0.585899120 0.538587980
0.336172430 0.216072980 0.586139220
0.602738460 0.298875550 0.445053950
0.296401840 0.516365230 0.669081440
0.507189110 0.599171530 0.451069910
0.341053910 0.103496040 0.682635300
0.217648630 0.208737900 0.496126880
0.658432960 0.231263280 0.325335760
0.702445780 0.308070220 0.555551460
0.149417890 0.537962200 0.656871490
0.349966540 0.576508790 0.794425050
0.323677220 0.877933370 0.412445580
0.478603690 0.676551460 0.327870910
0.610168800 0.664567080 0.536368940
0.307340870 0.852422960 0.482588460
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)
0.47200074 0.21196116 0.49425063
0.55986787 0.45133228 0.40202601
0.32964947 0.35532679 0.67462903
0.36730996 0.58589912 0.53858798
0.33617243 0.21607298 0.58613922
0.60273846 0.29887555 0.44505395
0.29640184 0.51636523 0.66908144
0.50718911 0.59917153 0.45106991
0.34105391 0.10349604 0.68263530
0.21764863 0.20873790 0.49612688
0.65843296 0.23126328 0.32533576
0.70244578 0.30807022 0.55555146
0.14941789 0.53796220 0.65687149
0.34996654 0.57650879 0.79442505
0.32367722 0.87793337 0.41244558
0.47860369 0.67655146 0.32787091
0.61016880 0.66456708 0.53636894
0.30734087 0.85242296 0.48258846
position of ions in cartesian coordinates (Angst):
4.72000740 2.11961160 4.94250630
5.59867870 4.51332280 4.02026010
3.29649470 3.55326790 6.74629030
3.67309960 5.85899120 5.38587980
3.36172430 2.16072980 5.86139220
6.02738460 2.98875550 4.45053950
2.96401840 5.16365230 6.69081440
5.07189110 5.99171530 4.51069910
3.41053910 1.03496040 6.82635300
2.17648630 2.08737900 4.96126880
6.58432960 2.31263280 3.25335760
7.02445780 3.08070220 5.55551460
1.49417890 5.37962200 6.56871490
3.49966540 5.76508790 7.94425050
3.23677220 8.77933370 4.12445580
4.78603690 6.76551460 3.27870910
6.10168800 6.64567080 5.36368940
3.07340870 8.52422960 4.82588460
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4060 (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) : 0.3743039E+03 (-0.1427774E+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 = 1076.08222745
-Hartree energ DENC = -2868.14430810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05917920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01539712
eigenvalues EBANDS = -266.43345906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.30385460 eV
energy without entropy = 374.28845748 energy(sigma->0) = 374.29872223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3717829E+03 (-0.3593926E+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 = 1076.08222745
-Hartree energ DENC = -2868.14430810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05917920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00499475
eigenvalues EBANDS = -638.20599619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.52091510 eV
energy without entropy = 2.51592035 energy(sigma->0) = 2.51925019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9915887E+02 (-0.9882388E+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 = 1076.08222745
-Hartree energ DENC = -2868.14430810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05917920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01450175
eigenvalues EBANDS = -737.37437666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63795836 eV
energy without entropy = -96.65246011 energy(sigma->0) = -96.64279228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4542932E+01 (-0.4533671E+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 = 1076.08222745
-Hartree energ DENC = -2868.14430810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05917920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01885191
eigenvalues EBANDS = -741.92165893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18089047 eV
energy without entropy = -101.19974238 energy(sigma->0) = -101.18717444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9020576E-01 (-0.9016651E-01)
number of electron 49.9999994 magnetization
augmentation part 2.6960934 magnetization
Broyden mixing:
rms(total) = 0.22627E+01 rms(broyden)= 0.22619E+01
rms(prec ) = 0.27656E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -2868.14430810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05917920
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01852932
eigenvalues EBANDS = -742.01154209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27109623 eV
energy without entropy = -101.28962555 energy(sigma->0) = -101.27727267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8622056E+01 (-0.3083245E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1275948 magnetization
Broyden mixing:
rms(total) = 0.11873E+01 rms(broyden)= 0.11870E+01
rms(prec ) = 0.13192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
1.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -2969.88976073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87383611
PAW double counting = 3150.13941337 -3088.52401619
entropy T*S EENTRO = 0.01724569
eigenvalues EBANDS = -636.98313746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64904056 eV
energy without entropy = -92.66628626 energy(sigma->0) = -92.65478913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8572528E+00 (-0.1706539E+00)
number of electron 49.9999994 magnetization
augmentation part 2.0416160 magnetization
Broyden mixing:
rms(total) = 0.47935E+00 rms(broyden)= 0.47929E+00
rms(prec ) = 0.58334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1151 1.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -2996.12822856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03622302
PAW double counting = 4856.10457818 -4794.61053089
entropy T*S EENTRO = 0.01544660
eigenvalues EBANDS = -611.92665480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79178779 eV
energy without entropy = -91.80723439 energy(sigma->0) = -91.79693666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3752771E+00 (-0.5473207E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0611521 magnetization
Broyden mixing:
rms(total) = 0.16276E+00 rms(broyden)= 0.16274E+00
rms(prec ) = 0.22222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1935 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3011.72297770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33222222
PAW double counting = 5622.49436007 -5561.00923850
entropy T*S EENTRO = 0.01435994
eigenvalues EBANDS = -597.24261535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41651068 eV
energy without entropy = -91.43087062 energy(sigma->0) = -91.42129733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8256821E-01 (-0.1290008E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0629511 magnetization
Broyden mixing:
rms(total) = 0.42222E-01 rms(broyden)= 0.42201E-01
rms(prec ) = 0.85743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
2.4479 1.0953 1.0953 1.6833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3027.57366966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33611981
PAW double counting = 5921.37210278 -5859.94059993
entropy T*S EENTRO = 0.01435554
eigenvalues EBANDS = -582.25962965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33394247 eV
energy without entropy = -91.34829802 energy(sigma->0) = -91.33872765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9012066E-02 (-0.4465901E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0525486 magnetization
Broyden mixing:
rms(total) = 0.30120E-01 rms(broyden)= 0.30108E-01
rms(prec ) = 0.53287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
2.5184 2.5184 0.9580 1.1652 1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3037.52532386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72618403
PAW double counting = 5935.82780857 -5874.41053300
entropy T*S EENTRO = 0.01465027
eigenvalues EBANDS = -572.67509506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32493041 eV
energy without entropy = -91.33958068 energy(sigma->0) = -91.32981383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4866637E-02 (-0.1389936E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0603644 magnetization
Broyden mixing:
rms(total) = 0.16140E-01 rms(broyden)= 0.16132E-01
rms(prec ) = 0.30710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6717
2.8011 1.9907 1.9907 0.9474 1.1501 1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3038.81264073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62313318
PAW double counting = 5847.16403539 -5785.69764978
entropy T*S EENTRO = 0.01460013
eigenvalues EBANDS = -571.33865390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32979704 eV
energy without entropy = -91.34439718 energy(sigma->0) = -91.33466375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2782225E-02 (-0.2884699E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0600501 magnetization
Broyden mixing:
rms(total) = 0.10907E-01 rms(broyden)= 0.10906E-01
rms(prec ) = 0.19170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7934
3.6733 2.5301 2.0781 1.1498 1.1498 0.9606 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3041.80910150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73057530
PAW double counting = 5871.93729442 -5810.47045103
entropy T*S EENTRO = 0.01455683
eigenvalues EBANDS = -568.45283193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33257927 eV
energy without entropy = -91.34713610 energy(sigma->0) = -91.33743154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3783246E-02 (-0.1776300E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0572448 magnetization
Broyden mixing:
rms(total) = 0.46292E-02 rms(broyden)= 0.46249E-02
rms(prec ) = 0.89858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8172
4.0370 2.3717 2.3717 0.9525 1.3367 1.1508 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3043.52099478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75206497
PAW double counting = 5873.33638897 -5811.87069572
entropy T*S EENTRO = 0.01458140
eigenvalues EBANDS = -566.76508599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33636251 eV
energy without entropy = -91.35094391 energy(sigma->0) = -91.34122298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3426825E-02 (-0.6880438E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0576716 magnetization
Broyden mixing:
rms(total) = 0.30564E-02 rms(broyden)= 0.30543E-02
rms(prec ) = 0.53529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9180
5.4891 2.6343 2.3873 1.5986 0.9090 1.0469 1.0469 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3043.97309017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75072630
PAW double counting = 5876.55042409 -5815.08436890
entropy T*S EENTRO = 0.01461330
eigenvalues EBANDS = -566.31547261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33978934 eV
energy without entropy = -91.35440264 energy(sigma->0) = -91.34466044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1267385E-02 (-0.1582615E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0570600 magnetization
Broyden mixing:
rms(total) = 0.30691E-02 rms(broyden)= 0.30685E-02
rms(prec ) = 0.44864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
5.8875 2.7082 2.2316 1.8591 1.1208 1.1208 0.9325 0.9325 1.1263 1.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3044.21866867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75651555
PAW double counting = 5878.94246101 -5817.47857674
entropy T*S EENTRO = 0.01459963
eigenvalues EBANDS = -566.07476616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34105672 eV
energy without entropy = -91.35565636 energy(sigma->0) = -91.34592327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1169732E-02 (-0.2570307E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0576821 magnetization
Broyden mixing:
rms(total) = 0.16023E-02 rms(broyden)= 0.16003E-02
rms(prec ) = 0.25198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9881
6.8058 3.1481 2.5105 1.9686 1.2569 1.1576 1.1576 0.9535 0.9535 0.9783
0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3044.10553511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74545929
PAW double counting = 5873.60363758 -5812.13779601
entropy T*S EENTRO = 0.01456831
eigenvalues EBANDS = -566.17993916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34222646 eV
energy without entropy = -91.35679477 energy(sigma->0) = -91.34708256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.5192452E-03 (-0.5140488E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0578136 magnetization
Broyden mixing:
rms(total) = 0.14625E-02 rms(broyden)= 0.14624E-02
rms(prec ) = 0.19350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9421
6.9273 3.1900 2.4515 2.2004 1.3011 1.1198 1.1198 0.9258 1.0140 1.0140
1.0210 1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3044.09359754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74391010
PAW double counting = 5873.67719869 -5812.21137942
entropy T*S EENTRO = 0.01457342
eigenvalues EBANDS = -566.19082960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34274570 eV
energy without entropy = -91.35731912 energy(sigma->0) = -91.34760351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2089597E-03 (-0.5992237E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0580065 magnetization
Broyden mixing:
rms(total) = 0.12963E-02 rms(broyden)= 0.12955E-02
rms(prec ) = 0.16472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
7.1838 3.8470 2.4413 2.4413 1.7597 1.1306 1.1306 1.0570 1.0570 0.9183
0.9183 0.9995 0.9995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3044.04049463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74086059
PAW double counting = 5872.93448457 -5811.46819291
entropy T*S EENTRO = 0.01458533
eigenvalues EBANDS = -566.24157626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34295466 eV
energy without entropy = -91.35754000 energy(sigma->0) = -91.34781644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1310681E-03 (-0.1940199E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0577431 magnetization
Broyden mixing:
rms(total) = 0.46028E-03 rms(broyden)= 0.45999E-03
rms(prec ) = 0.60532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9952
7.5621 4.2363 2.6345 2.4606 1.8786 0.9683 0.9683 1.1499 1.1499 1.0393
1.0393 0.9330 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3044.06196481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74272860
PAW double counting = 5874.08028576 -5812.61456132
entropy T*S EENTRO = 0.01458194
eigenvalues EBANDS = -566.22153456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34308573 eV
energy without entropy = -91.35766767 energy(sigma->0) = -91.34794638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3933998E-04 (-0.8459310E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0576139 magnetization
Broyden mixing:
rms(total) = 0.20276E-03 rms(broyden)= 0.20238E-03
rms(prec ) = 0.29042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0112
7.7490 4.4697 2.6661 2.2932 2.0573 1.6889 0.9897 0.9897 1.1557 1.1557
1.0906 1.0906 0.9199 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3044.06755739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74332827
PAW double counting = 5874.40957495 -5812.94395385
entropy T*S EENTRO = 0.01458153
eigenvalues EBANDS = -566.21647723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34312507 eV
energy without entropy = -91.35770660 energy(sigma->0) = -91.34798558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.2850287E-04 (-0.3430593E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0575907 magnetization
Broyden mixing:
rms(total) = 0.11305E-03 rms(broyden)= 0.11294E-03
rms(prec ) = 0.15556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0502
7.9517 4.8994 2.8699 2.7455 2.3035 1.8696 0.9910 0.9910 1.1316 1.1316
1.0627 1.0627 0.9791 0.9791 0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3044.06796883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74349021
PAW double counting = 5874.45589037 -5812.99030027
entropy T*S EENTRO = 0.01458040
eigenvalues EBANDS = -566.21622409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34315357 eV
energy without entropy = -91.35773397 energy(sigma->0) = -91.34801370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6934559E-05 (-0.1301603E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0575907 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08222745
-Hartree energ DENC = -3044.06438519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74324415
PAW double counting = 5874.30535019 -5812.83969194
entropy T*S EENTRO = 0.01458028
eigenvalues EBANDS = -566.21963663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34316051 eV
energy without entropy = -91.35774079 energy(sigma->0) = -91.34802060
--------------------------------------------------------------------------------------------------------
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 -79.7039 2 -79.7259 3 -79.7045 4 -79.7180 5 -93.1454
6 -93.1371 7 -93.1354 8 -93.1782 9 -39.6882 10 -39.6819
11 -39.6871 12 -39.6426 13 -39.6617 14 -39.6509 15 -40.3086
16 -39.7061 17 -39.7194 18 -40.3187
E-fermi : -5.7298 XC(G=0): -2.5974 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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
13.682 -16.764 -0.043 -0.021 0.003 0.054 0.027 -0.004
-16.764 20.571 0.055 0.027 -0.004 -0.069 -0.034 0.005
-0.043 0.055 -10.252 0.013 -0.036 12.665 -0.017 0.049
-0.021 0.027 0.013 -10.258 0.065 -0.017 12.673 -0.087
0.003 -0.004 -0.036 0.065 -10.345 0.049 -0.087 12.789
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total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.150 0.072 -0.012 0.061 0.029 -0.005
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0.150 0.140 2.265 -0.028 0.071 0.280 -0.018 0.050
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-0.005 -0.002 0.050 -0.088 0.408 0.014 -0.025 0.076
------------------------ 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 75.63651 1260.25532 -259.81173 -79.69414 -60.86267 -724.16146
Hartree 785.69825 1707.19407 551.16801 -58.74921 -40.57409 -469.37568
E(xc) -204.54134 -203.94739 -204.62572 -0.05665 -0.08873 -0.63174
Local -1442.06176 -3527.48197 -876.65818 137.31722 97.88366 1169.20130
n-local 15.26094 14.49095 15.14310 0.06602 0.21865 0.66893
augment 7.60564 6.95225 7.87354 0.04257 0.05526 0.78176
Kinetic 751.60117 732.32547 755.91851 0.86980 3.08854 23.58022
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2675259 -2.6782368 -3.4594094 -0.2044088 -0.2793773 0.0633389
in kB -5.2351559 -4.2910103 -5.5425874 -0.3274991 -0.4476119 0.1014802
external PRESSURE = -5.0229179 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.189E+03 0.593E+02 0.368E+02 -.207E+03 -.680E+02 -.115E+01 0.177E+02 0.861E+01 0.137E-03 -.318E-03 0.507E-04
-.117E+03 -.409E+02 0.166E+03 0.119E+03 0.420E+02 -.185E+03 -.185E+01 -.102E+01 0.185E+02 0.202E-03 0.232E-03 -.332E-03
0.700E+02 0.534E+02 -.189E+03 -.647E+02 -.582E+02 0.208E+03 -.530E+01 0.465E+01 -.184E+02 -.123E-03 -.198E-04 0.565E-03
0.957E+02 -.158E+03 0.226E+02 -.109E+03 0.169E+03 -.318E+02 0.131E+02 -.110E+02 0.897E+01 0.403E-04 0.270E-03 0.139E-03
0.114E+03 0.140E+03 -.265E+02 -.117E+03 -.142E+03 0.267E+02 0.231E+01 0.241E+01 -.317E-02 0.927E-06 0.167E-03 0.239E-03
-.168E+03 0.773E+02 0.404E+02 0.171E+03 -.782E+02 -.404E+02 -.344E+01 0.811E+00 -.619E-02 -.245E-04 -.154E-05 -.192E-04
0.112E+03 -.876E+02 -.130E+03 -.114E+03 0.892E+02 0.132E+03 0.160E+01 -.168E+01 -.203E+01 0.461E-04 -.284E-03 0.197E-03
-.801E+02 -.151E+03 0.571E+02 0.821E+02 0.154E+03 -.579E+02 -.222E+01 -.305E+01 0.853E+00 0.655E-04 0.441E-04 -.733E-04
0.803E+01 0.400E+02 -.332E+02 -.793E+01 -.425E+02 0.353E+02 -.115E+00 0.243E+01 -.210E+01 -.216E-04 -.168E-04 0.151E-04
0.460E+02 0.168E+02 0.246E+02 -.485E+02 -.170E+02 -.265E+02 0.251E+01 0.164E+00 0.191E+01 -.625E-05 -.725E-05 0.304E-04
-.300E+02 0.254E+02 0.395E+02 0.312E+02 -.268E+02 -.421E+02 -.121E+01 0.147E+01 0.261E+01 0.968E-05 -.148E-04 -.253E-04
-.460E+02 0.681E+01 -.280E+02 0.481E+02 -.666E+01 0.304E+02 -.211E+01 -.199E+00 -.232E+01 0.182E-04 0.832E-05 0.199E-04
0.513E+02 -.141E+02 -.894E+01 -.544E+02 0.146E+02 0.866E+01 0.312E+01 -.464E+00 0.256E+00 0.671E-05 -.142E-04 0.519E-04
-.474E+01 -.247E+02 -.485E+02 0.588E+01 0.259E+02 0.511E+02 -.113E+01 -.128E+01 -.267E+01 -.732E-05 0.106E-05 0.171E-04
0.543E+01 -.123E+02 0.288E+02 -.451E+01 0.138E+02 -.329E+02 -.103E+01 -.161E+01 0.448E+01 0.291E-04 -.778E-05 0.653E-04
0.254E+00 -.318E+02 0.432E+02 -.900E+00 0.335E+02 -.459E+02 0.622E+00 -.168E+01 0.270E+01 0.250E-04 0.230E-04 -.397E-05
-.397E+02 -.320E+02 -.194E+02 0.419E+02 0.334E+02 0.213E+02 -.218E+01 -.140E+01 -.181E+01 -.310E-04 0.635E-05 -.152E-04
0.159E+02 -.443E+01 -.128E+02 -.169E+02 0.295E+01 0.168E+02 0.106E+01 0.165E+01 -.447E+01 0.505E-04 0.301E-04 -.255E-04
-----------------------------------------------------------------------------------------------
-.263E+01 -.788E+01 -.151E+02 0.497E-13 -.373E-13 -.107E-13 0.262E+01 0.785E+01 0.151E+02 0.417E-03 0.972E-04 0.896E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72001 2.11961 4.94251 0.107392 0.050718 -0.045066
5.59868 4.51332 4.02026 -0.039348 0.093775 0.014664
3.29649 3.55327 6.74629 -0.017567 -0.075447 -0.059136
3.67310 5.85899 5.38588 0.283123 0.054202 -0.241460
3.36172 2.16073 5.86139 -0.063416 0.101796 0.139624
6.02738 2.98876 4.45054 0.029159 -0.078763 0.006490
2.96402 5.16365 6.69081 -0.100474 -0.026986 0.138811
5.07189 5.99172 4.51070 -0.233270 -0.077170 0.040794
3.41054 1.03496 6.82635 -0.013655 -0.034880 -0.004590
2.17649 2.08738 4.96127 0.014406 -0.015050 0.004126
6.58433 2.31263 3.25336 -0.000322 -0.000682 -0.003232
7.02446 3.08070 5.55551 -0.017811 -0.054041 0.022324
1.49418 5.37962 6.56871 0.055761 -0.018829 -0.021644
3.49967 5.76509 7.94425 0.004726 -0.020644 -0.036137
3.23677 8.77933 4.12446 -0.101966 -0.084344 0.392378
4.78604 6.76551 3.27871 -0.024300 0.023233 0.036090
6.10169 6.64567 5.36369 0.046827 -0.009988 0.010838
3.07341 8.52423 4.82588 0.070734 0.173100 -0.394874
-----------------------------------------------------------------------------------
total drift: -0.010600 -0.027694 -0.013681
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3431605064 eV
energy without entropy= -91.3577407897 energy(sigma->0) = -91.34802060
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.236 2.975 0.005 4.216
3 1.237 2.969 0.005 4.211
4 1.236 2.971 0.005 4.212
5 0.673 0.955 0.304 1.932
6 0.672 0.957 0.306 1.935
7 0.673 0.957 0.307 1.936
8 0.672 0.952 0.300 1.924
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
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): 157.324
User time (sec): 156.476
System time (sec): 0.848
Elapsed time (sec): 157.503
Maximum memory used (kb): 888840.
Average memory used (kb): N/A
Minor page faults: 167139
Major page faults: 0
Voluntary context switches: 2126