iterations/neb0_image09_iter86_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 00:29:19
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 0.213 0.495- 5 1.64 6 1.64
2 0.560 0.452 0.401- 8 1.64 6 1.64
3 0.328 0.355 0.676- 7 1.65 5 1.65
4 0.368 0.585 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 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 1.65
9 0.340 0.102 0.681- 5 1.49
10 0.218 0.209 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.879 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.307 0.852 0.482- 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)
0.472329310 0.213457350 0.494932630
0.560227980 0.452005310 0.401163200
0.328301300 0.354502660 0.676001560
0.368441570 0.584544350 0.538543150
0.335858030 0.216381410 0.586328640
0.603133610 0.299458200 0.444958170
0.296795910 0.516000380 0.669422590
0.506952090 0.599313820 0.450942320
0.339691410 0.101873750 0.680874800
0.218260990 0.209424360 0.494955170
0.659130030 0.232570050 0.324992590
0.701804260 0.305588850 0.556643040
0.150317720 0.538037050 0.656097030
0.351343040 0.575790440 0.794168970
0.323366640 0.878902460 0.414076910
0.475821920 0.678950410 0.329714420
0.611658440 0.663622160 0.535459070
0.306651900 0.852094930 0.481783720
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)
0.47232931 0.21345735 0.49493263
0.56022798 0.45200531 0.40116320
0.32830130 0.35450266 0.67600156
0.36844157 0.58454435 0.53854315
0.33585803 0.21638141 0.58632864
0.60313361 0.29945820 0.44495817
0.29679591 0.51600038 0.66942259
0.50695209 0.59931382 0.45094232
0.33969141 0.10187375 0.68087480
0.21826099 0.20942436 0.49495517
0.65913003 0.23257005 0.32499259
0.70180426 0.30558885 0.55664304
0.15031772 0.53803705 0.65609703
0.35134304 0.57579044 0.79416897
0.32336664 0.87890246 0.41407691
0.47582192 0.67895041 0.32971442
0.61165844 0.66362216 0.53545907
0.30665190 0.85209493 0.48178372
position of ions in cartesian coordinates (Angst):
4.72329310 2.13457350 4.94932630
5.60227980 4.52005310 4.01163200
3.28301300 3.54502660 6.76001560
3.68441570 5.84544350 5.38543150
3.35858030 2.16381410 5.86328640
6.03133610 2.99458200 4.44958170
2.96795910 5.16000380 6.69422590
5.06952090 5.99313820 4.50942320
3.39691410 1.01873750 6.80874800
2.18260990 2.09424360 4.94955170
6.59130030 2.32570050 3.24992590
7.01804260 3.05588850 5.56643040
1.50317720 5.38037050 6.56097030
3.51343040 5.75790440 7.94168970
3.23366640 8.78902460 4.14076910
4.75821920 6.78950410 3.29714420
6.11658440 6.63622160 5.35459070
3.06651900 8.52094930 4.81783720
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4067 (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) : 0.3745935E+03 (-0.1428090E+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 = 1077.21686287
-Hartree energ DENC = -2868.68959249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08263406
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01771552
eigenvalues EBANDS = -266.75897656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.59346140 eV
energy without entropy = 374.57574587 energy(sigma->0) = 374.58755622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720822E+03 (-0.3597285E+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 = 1077.21686287
-Hartree energ DENC = -2868.68959249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08263406
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00520203
eigenvalues EBANDS = -638.82862429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.51130018 eV
energy without entropy = 2.50609815 energy(sigma->0) = 2.50956617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9936626E+02 (-0.9902792E+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 = 1077.21686287
-Hartree energ DENC = -2868.68959249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08263406
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01457772
eigenvalues EBANDS = -738.20425562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.85495547 eV
energy without entropy = -96.86953318 energy(sigma->0) = -96.85981471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4380547E+01 (-0.4371510E+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 = 1077.21686287
-Hartree energ DENC = -2868.68959249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08263406
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01872681
eigenvalues EBANDS = -742.58895148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23550224 eV
energy without entropy = -101.25422905 energy(sigma->0) = -101.24174451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8617928E-01 (-0.8614164E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6984831 magnetization
Broyden mixing:
rms(total) = 0.22683E+01 rms(broyden)= 0.22674E+01
rms(prec ) = 0.27716E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -2868.68959249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08263406
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01838478
eigenvalues EBANDS = -742.67478873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32168151 eV
energy without entropy = -101.34006630 energy(sigma->0) = -101.32780977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8652352E+01 (-0.3088028E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1295172 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11892E+01
rms(prec ) = 0.13221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -2970.58266944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91201866
PAW double counting = 3154.14845510 -3092.53644006
entropy T*S EENTRO = 0.01706553
eigenvalues EBANDS = -637.47977384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66932998 eV
energy without entropy = -92.68639551 energy(sigma->0) = -92.67501849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8681375E+00 (-0.1712050E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0439108 magnetization
Broyden mixing:
rms(total) = 0.47963E+00 rms(broyden)= 0.47957E+00
rms(prec ) = 0.58375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1122 1.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -2996.93008425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08712464
PAW double counting = 4866.24444411 -4804.75580451
entropy T*S EENTRO = 0.01524175
eigenvalues EBANDS = -612.31412827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80119246 eV
energy without entropy = -91.81643421 energy(sigma->0) = -91.80627305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774201E+00 (-0.5453643E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0628183 magnetization
Broyden mixing:
rms(total) = 0.16272E+00 rms(broyden)= 0.16271E+00
rms(prec ) = 0.22207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1945 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3012.62844426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39236539
PAW double counting = 5635.51184376 -5574.03435430
entropy T*S EENTRO = 0.01412868
eigenvalues EBANDS = -597.53132573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42377240 eV
energy without entropy = -91.43790107 energy(sigma->0) = -91.42848196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8219298E-01 (-0.1309069E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0649822 magnetization
Broyden mixing:
rms(total) = 0.42443E-01 rms(broyden)= 0.42421E-01
rms(prec ) = 0.85907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
2.4474 1.0963 1.0963 1.7065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3028.41780234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39460843
PAW double counting = 5936.05895535 -5874.63396116
entropy T*S EENTRO = 0.01410691
eigenvalues EBANDS = -582.60950068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34157942 eV
energy without entropy = -91.35568633 energy(sigma->0) = -91.34628172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8861847E-02 (-0.4608661E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0542981 magnetization
Broyden mixing:
rms(total) = 0.30379E-01 rms(broyden)= 0.30366E-01
rms(prec ) = 0.53370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
2.4850 2.4850 0.9519 1.1623 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3038.48106650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78736217
PAW double counting = 5948.27421115 -5886.86422754
entropy T*S EENTRO = 0.01442649
eigenvalues EBANDS = -572.91543741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33271757 eV
energy without entropy = -91.34714406 energy(sigma->0) = -91.33752640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4484711E-02 (-0.1306981E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0616737 magnetization
Broyden mixing:
rms(total) = 0.14336E-01 rms(broyden)= 0.14328E-01
rms(prec ) = 0.29958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
2.8184 1.9622 1.9622 0.9503 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3039.60808484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68774946
PAW double counting = 5866.21153582 -5804.75379352
entropy T*S EENTRO = 0.01435545
eigenvalues EBANDS = -571.74097872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33720228 eV
energy without entropy = -91.35155773 energy(sigma->0) = -91.34198743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2990759E-02 (-0.3051981E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0621928 magnetization
Broyden mixing:
rms(total) = 0.11708E-01 rms(broyden)= 0.11707E-01
rms(prec ) = 0.19751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7841
3.6307 2.5586 2.0102 0.9960 0.9960 1.1487 1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3042.67779627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78816379
PAW double counting = 5883.48006579 -5822.01914220
entropy T*S EENTRO = 0.01431536
eigenvalues EBANDS = -568.77781359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34019304 eV
energy without entropy = -91.35450841 energy(sigma->0) = -91.34496483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3808331E-02 (-0.1653817E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0593622 magnetization
Broyden mixing:
rms(total) = 0.42891E-02 rms(broyden)= 0.42851E-02
rms(prec ) = 0.87113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8925
4.6145 2.5782 2.1605 1.5101 1.1568 1.1568 0.9663 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3044.31298808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80599971
PAW double counting = 5885.90186934 -5824.44287728
entropy T*S EENTRO = 0.01436562
eigenvalues EBANDS = -567.16238476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34400137 eV
energy without entropy = -91.35836700 energy(sigma->0) = -91.34878991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3352058E-02 (-0.5542383E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0590393 magnetization
Broyden mixing:
rms(total) = 0.35411E-02 rms(broyden)= 0.35395E-02
rms(prec ) = 0.55649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
5.5610 2.6775 2.3665 1.5609 0.9224 1.0971 1.0971 1.0915 1.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3044.92888337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81268342
PAW double counting = 5892.16929409 -5830.71118152
entropy T*S EENTRO = 0.01439239
eigenvalues EBANDS = -566.55567251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34735343 eV
energy without entropy = -91.36174582 energy(sigma->0) = -91.35215090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1651330E-02 (-0.1598337E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0585480 magnetization
Broyden mixing:
rms(total) = 0.35420E-02 rms(broyden)= 0.35416E-02
rms(prec ) = 0.48331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0290
6.4169 2.8741 2.4292 2.0152 1.2033 1.2033 0.9517 0.9517 1.1225 1.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3045.13814216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81738743
PAW double counting = 5892.87437373 -5831.41801007
entropy T*S EENTRO = 0.01437348
eigenvalues EBANDS = -566.35100124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34900476 eV
energy without entropy = -91.36337824 energy(sigma->0) = -91.35379592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1202118E-02 (-0.3586277E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0599559 magnetization
Broyden mixing:
rms(total) = 0.21192E-02 rms(broyden)= 0.21169E-02
rms(prec ) = 0.28203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
6.9167 3.2516 2.5298 1.9878 1.1506 1.1506 1.2031 0.9541 0.9541 1.0894
1.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3044.92676316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80034563
PAW double counting = 5884.64706983 -5823.18731466
entropy T*S EENTRO = 0.01434955
eigenvalues EBANDS = -566.54990815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35020688 eV
energy without entropy = -91.36455643 energy(sigma->0) = -91.35499006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2492484E-03 (-0.6672876E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0597817 magnetization
Broyden mixing:
rms(total) = 0.11785E-02 rms(broyden)= 0.11779E-02
rms(prec ) = 0.15526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0338
7.0953 3.5673 2.6283 2.2573 1.6628 1.1567 1.1567 1.1015 1.1015 0.9005
0.8889 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3044.96404962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80258509
PAW double counting = 5886.83393038 -5825.37510944
entropy T*S EENTRO = 0.01437135
eigenvalues EBANDS = -566.51419796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35045613 eV
energy without entropy = -91.36482748 energy(sigma->0) = -91.35524658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2536136E-03 (-0.4169950E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0597177 magnetization
Broyden mixing:
rms(total) = 0.10536E-02 rms(broyden)= 0.10534E-02
rms(prec ) = 0.13074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0393
7.3615 4.1617 2.6272 2.3893 1.8742 1.1598 1.1598 1.0778 1.0778 0.9207
0.9207 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3044.92115136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80070361
PAW double counting = 5886.39402377 -5824.93490249
entropy T*S EENTRO = 0.01437268
eigenvalues EBANDS = -566.55577003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35070974 eV
energy without entropy = -91.36508242 energy(sigma->0) = -91.35550064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4938419E-04 (-0.7460773E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0595655 magnetization
Broyden mixing:
rms(total) = 0.43173E-03 rms(broyden)= 0.43155E-03
rms(prec ) = 0.56347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0293
7.6114 4.2740 2.6725 2.4628 1.8356 1.0624 1.0624 1.1715 1.1715 1.0655
1.0655 0.9484 1.0032 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3044.93183827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80166730
PAW double counting = 5887.14979584 -5825.69103724
entropy T*S EENTRO = 0.01436793
eigenvalues EBANDS = -566.54572876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35075913 eV
energy without entropy = -91.36512706 energy(sigma->0) = -91.35554844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3759211E-04 (-0.1221599E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0595526 magnetization
Broyden mixing:
rms(total) = 0.37307E-03 rms(broyden)= 0.37261E-03
rms(prec ) = 0.48113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9931
7.7444 4.5139 2.6484 2.5786 1.7948 1.5394 0.9843 0.9843 1.1438 1.1438
1.0866 1.0866 0.9358 0.9358 0.7758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3044.93092417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80164689
PAW double counting = 5887.25388448 -5825.79516886
entropy T*S EENTRO = 0.01436227
eigenvalues EBANDS = -566.54661139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35079672 eV
energy without entropy = -91.36515899 energy(sigma->0) = -91.35558414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1194134E-04 (-0.2438655E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0595398 magnetization
Broyden mixing:
rms(total) = 0.34976E-03 rms(broyden)= 0.34974E-03
rms(prec ) = 0.44498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0159
7.9165 4.7525 2.7896 2.6635 1.9427 1.9427 1.0452 1.0452 1.1809 1.1809
1.1017 1.1017 0.9312 0.9312 0.8645 0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3044.93325474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80181501
PAW double counting = 5887.54866531 -5826.09004935
entropy T*S EENTRO = 0.01436336
eigenvalues EBANDS = -566.54436232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35080866 eV
energy without entropy = -91.36517202 energy(sigma->0) = -91.35559645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.6866523E-05 (-0.1741901E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0595398 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.21686287
-Hartree energ DENC = -3044.93487187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80192176
PAW double counting = 5887.77316399 -5826.31462315
entropy T*S EENTRO = 0.01436634
eigenvalues EBANDS = -566.54278667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35081553 eV
energy without entropy = -91.36518187 energy(sigma->0) = -91.35560431
--------------------------------------------------------------------------------------------------------
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 -79.6838 2 -79.7122 3 -79.7221 4 -79.7441 5 -93.1442
6 -93.1331 7 -93.1603 8 -93.1508 9 -39.6838 10 -39.6553
11 -39.6898 12 -39.6389 13 -39.7014 14 -39.6965 15 -40.4145
16 -39.6902 17 -39.6735 18 -40.4238
E-fermi : -5.7278 XC(G=0): -2.5952 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3209 2.00000
2 -23.8012 2.00000
3 -23.7861 2.00000
4 -23.2447 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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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
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-16.761 20.566 0.054 0.025 -0.004 -0.068 -0.032 0.004
-0.042 0.054 -10.247 0.013 -0.037 12.658 -0.017 0.049
-0.020 0.025 0.013 -10.254 0.066 -0.017 12.667 -0.088
0.003 -0.004 -0.037 0.066 -10.341 0.049 -0.088 12.783
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total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.148 0.069 -0.010 0.060 0.028 -0.004
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0.148 0.137 2.264 -0.029 0.072 0.279 -0.018 0.050
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-0.004 -0.002 0.050 -0.089 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 79.26530 1251.62087 -253.67142 -76.94994 -64.24140 -727.48498
Hartree 788.25925 1701.47746 555.19038 -57.25085 -42.05469 -470.86988
E(xc) -204.61296 -204.01953 -204.68879 -0.04876 -0.09652 -0.63521
Local -1448.27627 -3513.36587 -886.38287 133.39139 102.48017 1173.60004
n-local 15.26161 14.36557 14.91069 -0.03338 0.11808 0.70689
augment 7.61667 6.96972 7.87498 0.04358 0.08386 0.78826
Kinetic 751.99458 732.69180 756.18258 0.79042 3.65335 23.65966
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9587632 -2.7269114 -3.0513842 -0.0575337 -0.0571516 -0.2352283
in kB -4.7404633 -4.3689956 -4.8888587 -0.0921792 -0.0915670 -0.3768774
external PRESSURE = -4.6661058 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.189E+03 0.580E+02 0.369E+02 -.206E+03 -.662E+02 -.113E+01 0.173E+02 0.819E+01 -.140E-04 -.472E-04 0.163E-04
-.118E+03 -.407E+02 0.168E+03 0.120E+03 0.417E+02 -.186E+03 -.193E+01 -.948E+00 0.187E+02 0.139E-03 0.150E-03 -.625E-03
0.719E+02 0.540E+02 -.191E+03 -.672E+02 -.587E+02 0.209E+03 -.470E+01 0.473E+01 -.189E+02 -.870E-05 -.657E-05 0.635E-03
0.958E+02 -.156E+03 0.209E+02 -.109E+03 0.167E+03 -.297E+02 0.131E+02 -.105E+02 0.883E+01 0.342E-04 0.827E-04 0.774E-04
0.113E+03 0.140E+03 -.253E+02 -.116E+03 -.143E+03 0.252E+02 0.248E+01 0.231E+01 0.322E-01 -.101E-03 0.331E-03 0.399E-03
-.168E+03 0.766E+02 0.409E+02 0.172E+03 -.778E+02 -.407E+02 -.335E+01 0.110E+01 -.122E+00 -.757E-04 0.615E-03 -.245E-03
0.111E+03 -.886E+02 -.130E+03 -.113E+03 0.902E+02 0.132E+03 0.172E+01 -.171E+01 -.215E+01 0.121E-03 -.397E-03 0.113E-03
-.807E+02 -.152E+03 0.581E+02 0.825E+02 0.155E+03 -.587E+02 -.178E+01 -.293E+01 0.570E+00 0.150E-03 -.504E-03 -.199E-03
0.831E+01 0.402E+02 -.325E+02 -.822E+01 -.427E+02 0.345E+02 -.867E-01 0.247E+01 -.204E+01 -.387E-04 -.398E-04 0.583E-04
0.458E+02 0.167E+02 0.250E+02 -.483E+02 -.169E+02 -.269E+02 0.248E+01 0.159E+00 0.194E+01 -.520E-04 0.499E-05 0.201E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.261E+01 0.329E-04 0.969E-05 -.779E-04
-.458E+02 0.736E+01 -.283E+02 0.479E+02 -.722E+01 0.306E+02 -.208E+01 -.115E+00 -.235E+01 0.498E-04 0.451E-04 0.380E-04
0.515E+02 -.144E+02 -.866E+01 -.546E+02 0.149E+02 0.836E+01 0.314E+01 -.472E+00 0.288E+00 -.398E-04 -.227E-04 0.551E-04
-.511E+01 -.248E+02 -.485E+02 0.627E+01 0.260E+02 0.512E+02 -.117E+01 -.127E+01 -.268E+01 0.129E-04 0.948E-05 0.590E-04
0.517E+01 -.128E+02 0.287E+02 -.402E+01 0.147E+02 -.334E+02 -.113E+01 -.182E+01 0.463E+01 0.422E-04 0.721E-05 0.148E-04
0.838E+00 -.321E+02 0.428E+02 -.150E+01 0.338E+02 -.455E+02 0.686E+00 -.173E+01 0.264E+01 0.300E-04 0.176E-04 -.571E-04
-.399E+02 -.318E+02 -.193E+02 0.422E+02 0.332E+02 0.210E+02 -.221E+01 -.136E+01 -.178E+01 0.811E-05 -.113E-05 0.683E-05
0.162E+02 -.377E+01 -.128E+02 -.175E+02 0.190E+01 0.175E+02 0.116E+01 0.186E+01 -.462E+01 0.416E-04 0.156E-04 0.241E-04
-----------------------------------------------------------------------------------------------
-.403E+01 -.851E+01 -.139E+02 0.426E-13 -.719E-13 0.146E-12 0.401E+01 0.848E+01 0.138E+02 0.331E-03 0.271E-03 0.315E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72329 2.13457 4.94933 0.001393 0.008539 -0.011539
5.60228 4.52005 4.01163 0.020864 -0.006297 0.018049
3.28301 3.54503 6.76002 -0.004181 -0.006315 -0.035718
3.68442 5.84544 5.38543 0.042904 0.002892 -0.022824
3.35858 2.16381 5.86329 -0.024481 -0.005574 0.017495
6.03134 2.99458 4.44958 -0.002502 -0.018759 -0.000897
2.96796 5.16000 6.69423 -0.035695 -0.066878 0.061522
5.06952 5.99314 4.50942 -0.002425 -0.006165 -0.029530
3.39691 1.01874 6.80875 0.004127 0.011778 -0.005766
2.18261 2.09424 4.94955 0.013640 -0.000116 0.016373
6.59130 2.32570 3.24993 -0.008555 -0.018638 -0.001069
7.01804 3.05589 5.56643 0.006648 0.025322 -0.014100
1.50318 5.38037 6.56097 0.005588 0.008554 -0.003522
3.51343 5.75790 7.94169 -0.000324 0.009514 0.002058
3.23367 8.78902 4.14077 0.017715 0.101707 -0.115500
4.75822 6.78950 3.29714 0.021343 -0.023496 0.012276
6.11658 6.63622 5.35459 -0.005173 -0.002441 -0.003340
3.06652 8.52095 4.81784 -0.050886 -0.013626 0.116032
-----------------------------------------------------------------------------------
total drift: -0.018855 -0.033396 -0.008276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3508155266 eV
energy without entropy= -91.3651818666 energy(sigma->0) = -91.35560431
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.236 2.974 0.005 4.214
3 1.237 2.969 0.005 4.211
4 1.236 2.974 0.005 4.215
5 0.672 0.954 0.304 1.931
6 0.672 0.956 0.306 1.934
7 0.673 0.957 0.306 1.935
8 0.673 0.956 0.305 1.933
9 0.152 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 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 156.292
User time (sec): 155.536
System time (sec): 0.756
Elapsed time (sec): 156.485
Maximum memory used (kb): 890544.
Average memory used (kb): N/A
Minor page faults: 171888
Major page faults: 0
Voluntary context switches: 2733