iterations/neb0_image06_iter119_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:01:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.229 0.490- 6 1.64 5 1.64
2 0.560 0.472 0.418- 6 1.61 8 1.64
3 0.322 0.354 0.675- 5 1.64 7 1.65
4 0.350 0.576 0.524- 7 1.65 8 1.71
5 0.330 0.224 0.575- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.601 0.319 0.450- 11 1.48 12 1.49 2 1.61 1 1.64
7 0.293 0.516 0.667- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.495 0.620 0.445- 17 1.51 16 1.51 2 1.64 4 1.71
9 0.329 0.100 0.657- 5 1.49
10 0.214 0.226 0.480- 5 1.49
11 0.654 0.263 0.324- 6 1.48
12 0.699 0.321 0.561- 6 1.49
13 0.146 0.537 0.675- 7 1.49
14 0.362 0.579 0.783- 7 1.49
15 0.380 0.803 0.468-
16 0.486 0.681 0.307- 8 1.51
17 0.590 0.700 0.531- 8 1.51
18 0.329 0.754 0.502-
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)
0.470434200 0.228701900 0.490023430
0.559568210 0.471821750 0.418120940
0.322182010 0.353828340 0.675013610
0.350270070 0.575951760 0.524286950
0.329620310 0.224318880 0.574605600
0.600565380 0.319297950 0.449508980
0.292850620 0.515667860 0.667102850
0.494668360 0.620153250 0.444955120
0.328981750 0.100447160 0.656566290
0.213927290 0.225685870 0.480249020
0.654091990 0.262810000 0.324195350
0.699357660 0.320968980 0.560742600
0.145747080 0.536655840 0.674614880
0.362442200 0.578599620 0.783027650
0.380179420 0.802766920 0.468215530
0.486104450 0.680765230 0.306934940
0.590107630 0.699624670 0.530573810
0.328987450 0.754451950 0.502320440
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)
0.47043420 0.22870190 0.49002343
0.55956821 0.47182175 0.41812094
0.32218201 0.35382834 0.67501361
0.35027007 0.57595176 0.52428695
0.32962031 0.22431888 0.57460560
0.60056538 0.31929795 0.44950898
0.29285062 0.51566786 0.66710285
0.49466836 0.62015325 0.44495512
0.32898175 0.10044716 0.65656629
0.21392729 0.22568587 0.48024902
0.65409199 0.26281000 0.32419535
0.69935766 0.32096898 0.56074260
0.14574708 0.53665584 0.67461488
0.36244220 0.57859962 0.78302765
0.38017942 0.80276692 0.46821553
0.48610445 0.68076523 0.30693494
0.59010763 0.69962467 0.53057381
0.32898745 0.75445195 0.50232044
position of ions in cartesian coordinates (Angst):
4.70434200 2.28701900 4.90023430
5.59568210 4.71821750 4.18120940
3.22182010 3.53828340 6.75013610
3.50270070 5.75951760 5.24286950
3.29620310 2.24318880 5.74605600
6.00565380 3.19297950 4.49508980
2.92850620 5.15667860 6.67102850
4.94668360 6.20153250 4.44955120
3.28981750 1.00447160 6.56566290
2.13927290 2.25685870 4.80249020
6.54091990 2.62810000 3.24195350
6.99357660 3.20968980 5.60742600
1.45747080 5.36655840 6.74614880
3.62442200 5.78599620 7.83027650
3.80179420 8.02766920 4.68215530
4.86104450 6.80765230 3.06934940
5.90107630 6.99624670 5.30573810
3.28987450 7.54451950 5.02320440
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3756208E+03 (-0.1431060E+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 = 1157.11084684
-Hartree energ DENC = -2947.14329551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59108757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00061962
eigenvalues EBANDS = -267.66200888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.62082840 eV
energy without entropy = 375.62144801 energy(sigma->0) = 375.62103493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3717934E+03 (-0.3598423E+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 = 1157.11084684
-Hartree energ DENC = -2947.14329551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59108757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00673933
eigenvalues EBANDS = -639.46279452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.82740170 eV
energy without entropy = 3.82066237 energy(sigma->0) = 3.82515526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9938792E+02 (-0.9906202E+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 = 1157.11084684
-Hartree energ DENC = -2947.14329551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59108757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01711258
eigenvalues EBANDS = -738.86109261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56052313 eV
energy without entropy = -95.57763571 energy(sigma->0) = -95.56622732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4756080E+01 (-0.4743440E+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 = 1157.11084684
-Hartree energ DENC = -2947.14329551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59108757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02358823
eigenvalues EBANDS = -743.62364805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31660292 eV
energy without entropy = -100.34019115 energy(sigma->0) = -100.32446567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9796764E-01 (-0.9792142E-01)
number of electron 50.0000126 magnetization
augmentation part 2.7004770 magnetization
Broyden mixing:
rms(total) = 0.22620E+01 rms(broyden)= 0.22611E+01
rms(prec ) = 0.27631E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -2947.14329551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59108757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02315152
eigenvalues EBANDS = -743.72117898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41457056 eV
energy without entropy = -100.43772208 energy(sigma->0) = -100.42228774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8588780E+01 (-0.3076394E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1379775 magnetization
Broyden mixing:
rms(total) = 0.11783E+01 rms(broyden)= 0.11779E+01
rms(prec ) = 0.13089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
1.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3049.67438801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.29937123
PAW double counting = 3150.21995550 -3088.60731936
entropy T*S EENTRO = 0.03265239
eigenvalues EBANDS = -637.84206052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.82579074 eV
energy without entropy = -91.85844313 energy(sigma->0) = -91.83667487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8160312E+00 (-0.1750498E+00)
number of electron 50.0000105 magnetization
augmentation part 2.0456716 magnetization
Broyden mixing:
rms(total) = 0.48014E+00 rms(broyden)= 0.48007E+00
rms(prec ) = 0.58449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
1.1298 1.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3077.41101655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43840695
PAW double counting = 4857.89917952 -4796.41800220
entropy T*S EENTRO = 0.03101473
eigenvalues EBANDS = -611.29534007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00975957 eV
energy without entropy = -91.04077431 energy(sigma->0) = -91.02009782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3775596E+00 (-0.4941873E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0649969 magnetization
Broyden mixing:
rms(total) = 0.16895E+00 rms(broyden)= 0.16894E+00
rms(prec ) = 0.23039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.2033 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3093.03764287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66036890
PAW double counting = 5593.31974298 -5531.83958318
entropy T*S EENTRO = 0.02555879
eigenvalues EBANDS = -596.50664263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63219998 eV
energy without entropy = -90.65775877 energy(sigma->0) = -90.64071957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9231433E-01 (-0.1396287E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0682553 magnetization
Broyden mixing:
rms(total) = 0.41948E-01 rms(broyden)= 0.41925E-01
rms(prec ) = 0.86562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.3773 1.1040 1.1040 1.5990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3109.38525214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67339233
PAW double counting = 5907.77815050 -5846.34835807
entropy T*S EENTRO = 0.02256620
eigenvalues EBANDS = -581.02638251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53988565 eV
energy without entropy = -90.56245185 energy(sigma->0) = -90.54740772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8857877E-02 (-0.4051626E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0586747 magnetization
Broyden mixing:
rms(total) = 0.29910E-01 rms(broyden)= 0.29898E-01
rms(prec ) = 0.55101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6440
2.4528 2.4528 0.9627 1.1760 1.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3118.53633228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02703610
PAW double counting = 5916.98989465 -5855.57274979
entropy T*S EENTRO = 0.02170877
eigenvalues EBANDS = -572.20658326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53102777 eV
energy without entropy = -90.55273655 energy(sigma->0) = -90.53826403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4187497E-02 (-0.1440137E-02)
number of electron 50.0000106 magnetization
augmentation part 2.0660063 magnetization
Broyden mixing:
rms(total) = 0.17285E-01 rms(broyden)= 0.17273E-01
rms(prec ) = 0.32694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
2.5538 2.3540 1.0122 1.0369 1.1555 1.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3120.82942656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98105210
PAW double counting = 5840.60384581 -5779.14030021
entropy T*S EENTRO = 0.02178657
eigenvalues EBANDS = -569.91817101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53521527 eV
energy without entropy = -90.55700184 energy(sigma->0) = -90.54247746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1137033E-02 (-0.1954042E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0643231 magnetization
Broyden mixing:
rms(total) = 0.12114E-01 rms(broyden)= 0.12113E-01
rms(prec ) = 0.24245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
2.7134 2.7134 0.9348 1.3295 1.3295 1.1839 1.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3122.83705039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05740583
PAW double counting = 5856.67467792 -5795.21547092
entropy T*S EENTRO = 0.02092654
eigenvalues EBANDS = -567.98283932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53635230 eV
energy without entropy = -90.55727884 energy(sigma->0) = -90.54332782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 694
total energy-change (2. order) :-0.5125250E-02 (-0.6609281E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0603056 magnetization
Broyden mixing:
rms(total) = 0.10223E-01 rms(broyden)= 0.10209E-01
rms(prec ) = 0.15740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6136
3.3921 2.5637 1.7909 0.9156 1.1062 1.1062 1.0169 1.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3125.35266017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09891231
PAW double counting = 5857.76092585 -5796.29567754
entropy T*S EENTRO = 0.01844405
eigenvalues EBANDS = -565.51742010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54147755 eV
energy without entropy = -90.55992161 energy(sigma->0) = -90.54762557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9993943E-03 (-0.1497707E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0622789 magnetization
Broyden mixing:
rms(total) = 0.80278E-02 rms(broyden)= 0.80267E-02
rms(prec ) = 0.12248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
3.7963 2.4317 2.2988 1.1497 1.1497 0.9034 0.9034 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3125.60511992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09447660
PAW double counting = 5853.40799786 -5791.93788360
entropy T*S EENTRO = 0.01843199
eigenvalues EBANDS = -565.26637792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54247695 eV
energy without entropy = -90.56090894 energy(sigma->0) = -90.54862095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1700640E-02 (-0.7044385E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0622521 magnetization
Broyden mixing:
rms(total) = 0.31733E-02 rms(broyden)= 0.31700E-02
rms(prec ) = 0.66486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
5.5280 2.6602 2.2790 1.5548 1.0666 1.0666 1.1396 1.1396 0.8958 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3126.13932134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10967115
PAW double counting = 5859.70225396 -5798.23588671
entropy T*S EENTRO = 0.01846590
eigenvalues EBANDS = -564.74535859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54417759 eV
energy without entropy = -90.56264349 energy(sigma->0) = -90.55033289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2889139E-02 (-0.6229872E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0623217 magnetization
Broyden mixing:
rms(total) = 0.48617E-02 rms(broyden)= 0.48596E-02
rms(prec ) = 0.65755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8127
5.9652 2.7102 2.4953 1.6111 1.0157 1.0157 1.0815 1.0815 0.8878 1.0380
1.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3126.28225638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09812532
PAW double counting = 5858.04831670 -5796.58519588
entropy T*S EENTRO = 0.01818476
eigenvalues EBANDS = -564.59023928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54706673 eV
energy without entropy = -90.56525149 energy(sigma->0) = -90.55312831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 925
total energy-change (2. order) :-0.8225595E-03 (-0.1523369E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0627905 magnetization
Broyden mixing:
rms(total) = 0.25899E-02 rms(broyden)= 0.25887E-02
rms(prec ) = 0.37739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8941
6.9266 3.0697 2.6481 1.9371 1.0893 1.0893 1.1285 1.1285 1.1148 0.9760
0.8104 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3126.30669255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09571254
PAW double counting = 5856.56376734 -5795.09863276
entropy T*S EENTRO = 0.01756359
eigenvalues EBANDS = -564.56560548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54788929 eV
energy without entropy = -90.56545287 energy(sigma->0) = -90.55374382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.6048557E-03 (-0.2468847E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0627764 magnetization
Broyden mixing:
rms(total) = 0.13221E-02 rms(broyden)= 0.13179E-02
rms(prec ) = 0.20700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9150
7.3308 3.5043 2.4871 2.2380 1.1021 1.1021 1.3424 1.0960 1.0960 0.9457
0.9457 0.8976 0.8071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3126.26091160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09241721
PAW double counting = 5856.26342468 -5794.79787173
entropy T*S EENTRO = 0.01708608
eigenvalues EBANDS = -564.60863683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54849414 eV
energy without entropy = -90.56558022 energy(sigma->0) = -90.55418950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2693395E-03 (-0.5823231E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0627228 magnetization
Broyden mixing:
rms(total) = 0.12834E-02 rms(broyden)= 0.12831E-02
rms(prec ) = 0.17674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
7.8026 3.8465 2.4437 2.4437 1.1035 1.1035 1.1266 1.1266 1.4307 1.2421
1.0900 0.9256 0.7615 0.7615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3126.18917584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08878917
PAW double counting = 5856.13994114 -5794.67434780
entropy T*S EENTRO = 0.01688232
eigenvalues EBANDS = -564.67685051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54876348 eV
energy without entropy = -90.56564580 energy(sigma->0) = -90.55439092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.9584014E-04 (-0.1112487E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0626283 magnetization
Broyden mixing:
rms(total) = 0.50269E-03 rms(broyden)= 0.50231E-03
rms(prec ) = 0.95275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0717
8.3224 5.0013 2.7559 2.7101 2.0183 1.1057 1.1057 1.3635 1.1145 1.1145
0.9347 0.9347 0.9018 0.9018 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3126.18556319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08937231
PAW double counting = 5857.63417537 -5796.16924477
entropy T*S EENTRO = 0.01676871
eigenvalues EBANDS = -564.68036579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54885932 eV
energy without entropy = -90.56562804 energy(sigma->0) = -90.55444889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.4465863E-04 (-0.2823439E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0624248 magnetization
Broyden mixing:
rms(total) = 0.10619E-02 rms(broyden)= 0.10614E-02
rms(prec ) = 0.13518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0535
8.6567 5.2910 2.9262 2.5453 2.0347 1.1067 1.1067 1.4104 1.0977 1.0977
1.1347 1.1347 0.8858 0.8858 0.7713 0.7713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3126.19722136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09100984
PAW double counting = 5858.88135581 -5797.41723203
entropy T*S EENTRO = 0.01663618
eigenvalues EBANDS = -564.66945046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54890398 eV
energy without entropy = -90.56554016 energy(sigma->0) = -90.55444938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.6738689E-05 (-0.1197167E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0624248 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.11084684
-Hartree energ DENC = -3126.18929502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09064016
PAW double counting = 5857.75579259 -5796.29103373
entropy T*S EENTRO = 0.01645052
eigenvalues EBANDS = -564.67746329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54891072 eV
energy without entropy = -90.56536124 energy(sigma->0) = -90.55439423
--------------------------------------------------------------------------------------------------------
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 -79.5869 2 -79.5424 3 -79.6415 4 -79.6345 5 -93.0588
6 -92.9096 7 -93.1611 8 -93.4321 9 -39.6175 10 -39.5977
11 -39.5209 12 -39.5481 13 -39.7283 14 -39.7014 15 -40.6497
16 -39.8267 17 -39.7993 18 -41.0710
E-fermi : -5.6746 XC(G=0): -2.5527 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2814 2.00000
2 -23.7490 2.00000
3 -23.6730 2.00000
4 -23.1146 2.00000
5 -14.2862 2.00000
6 -13.0831 2.00000
7 -12.9630 2.00000
8 -11.2702 2.00000
9 -10.7311 2.00000
10 -9.8336 2.00000
11 -9.5966 2.00000
12 -9.2338 2.00000
13 -9.1993 2.00000
14 -8.7326 2.00000
15 -8.5991 2.00000
16 -8.3954 2.00000
17 -8.1429 2.00000
18 -7.4987 2.00000
19 -7.4109 2.00000
20 -7.0602 2.00000
21 -6.9791 2.00000
22 -6.3290 2.00004
23 -6.2541 2.00033
24 -6.0684 2.01765
25 -5.8365 1.98478
26 0.0511 0.00000
27 0.2325 0.00000
28 0.4125 0.00000
29 0.6832 0.00000
30 0.8781 0.00000
31 1.3544 0.00000
32 1.4125 0.00000
33 1.4336 0.00000
34 1.5878 0.00000
35 1.6941 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2817 2.00000
2 -23.7495 2.00000
3 -23.6736 2.00000
4 -23.1151 2.00000
5 -14.2864 2.00000
6 -13.0834 2.00000
7 -12.9635 2.00000
8 -11.2708 2.00000
9 -10.7313 2.00000
10 -9.8324 2.00000
11 -9.5981 2.00000
12 -9.2344 2.00000
13 -9.2011 2.00000
14 -8.7317 2.00000
15 -8.5998 2.00000
16 -8.3956 2.00000
17 -8.1435 2.00000
18 -7.4995 2.00000
19 -7.4122 2.00000
20 -7.0608 2.00000
21 -6.9803 2.00000
22 -6.3303 2.00004
23 -6.2551 2.00032
24 -6.0672 2.01799
25 -5.8405 1.99428
26 0.2171 0.00000
27 0.2300 0.00000
28 0.4338 0.00000
29 0.6918 0.00000
30 0.8282 0.00000
31 1.0527 0.00000
32 1.3823 0.00000
33 1.4279 0.00000
34 1.5744 0.00000
35 1.7525 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2818 2.00000
2 -23.7495 2.00000
3 -23.6735 2.00000
4 -23.1152 2.00000
5 -14.2847 2.00000
6 -13.0877 2.00000
7 -12.9646 2.00000
8 -11.2585 2.00000
9 -10.7266 2.00000
10 -9.8593 2.00000
11 -9.5994 2.00000
12 -9.2435 2.00000
13 -9.1991 2.00000
14 -8.7334 2.00000
15 -8.5870 2.00000
16 -8.3694 2.00000
17 -8.1564 2.00000
18 -7.4939 2.00000
19 -7.4039 2.00000
20 -7.0582 2.00000
21 -6.9800 2.00000
22 -6.3334 2.00003
23 -6.2723 2.00020
24 -6.0795 2.01478
25 -5.8312 1.97105
26 0.1462 0.00000
27 0.3127 0.00000
28 0.4540 0.00000
29 0.6364 0.00000
30 0.9507 0.00000
31 1.2372 0.00000
32 1.2697 0.00000
33 1.4639 0.00000
34 1.6671 0.00000
35 1.7240 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2818 2.00000
2 -23.7494 2.00000
3 -23.6735 2.00000
4 -23.1152 2.00000
5 -14.2864 2.00000
6 -13.0833 2.00000
7 -12.9634 2.00000
8 -11.2707 2.00000
9 -10.7316 2.00000
10 -9.8339 2.00000
11 -9.5971 2.00000
12 -9.2344 2.00000
13 -9.2004 2.00000
14 -8.7326 2.00000
15 -8.5989 2.00000
16 -8.3958 2.00000
17 -8.1439 2.00000
18 -7.4994 2.00000
19 -7.4115 2.00000
20 -7.0615 2.00000
21 -6.9782 2.00000
22 -6.3300 2.00004
23 -6.2564 2.00031
24 -6.0689 2.01752
25 -5.8378 1.98785
26 0.1567 0.00000
27 0.2269 0.00000
28 0.5119 0.00000
29 0.6677 0.00000
30 0.8310 0.00000
31 0.8899 0.00000
32 1.3522 0.00000
33 1.4925 0.00000
34 1.7289 0.00000
35 1.8430 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2817 2.00000
2 -23.7495 2.00000
3 -23.6735 2.00000
4 -23.1150 2.00000
5 -14.2847 2.00000
6 -13.0876 2.00000
7 -12.9646 2.00000
8 -11.2584 2.00000
9 -10.7262 2.00000
10 -9.8577 2.00000
11 -9.6005 2.00000
12 -9.2438 2.00000
13 -9.2003 2.00000
14 -8.7319 2.00000
15 -8.5875 2.00000
16 -8.3689 2.00000
17 -8.1566 2.00000
18 -7.4936 2.00000
19 -7.4046 2.00000
20 -7.0579 2.00000
21 -6.9806 2.00000
22 -6.3332 2.00003
23 -6.2727 2.00020
24 -6.0777 2.01522
25 -5.8345 1.97962
26 0.2742 0.00000
27 0.3671 0.00000
28 0.5362 0.00000
29 0.6474 0.00000
30 0.8817 0.00000
31 0.9825 0.00000
32 1.3007 0.00000
33 1.4427 0.00000
34 1.5256 0.00000
35 1.6928 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2818 2.00000
2 -23.7494 2.00000
3 -23.6735 2.00000
4 -23.1151 2.00000
5 -14.2848 2.00000
6 -13.0877 2.00000
7 -12.9645 2.00000
8 -11.2583 2.00000
9 -10.7266 2.00000
10 -9.8592 2.00000
11 -9.5995 2.00000
12 -9.2437 2.00000
13 -9.1997 2.00000
14 -8.7329 2.00000
15 -8.5862 2.00000
16 -8.3693 2.00000
17 -8.1569 2.00000
18 -7.4937 2.00000
19 -7.4037 2.00000
20 -7.0583 2.00000
21 -6.9786 2.00000
22 -6.3334 2.00003
23 -6.2737 2.00019
24 -6.0790 2.01488
25 -5.8319 1.97304
26 0.1991 0.00000
27 0.3781 0.00000
28 0.4417 0.00000
29 0.6999 0.00000
30 0.9408 0.00000
31 1.0369 0.00000
32 1.2910 0.00000
33 1.4234 0.00000
34 1.5558 0.00000
35 1.6452 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2817 2.00000
2 -23.7494 2.00000
3 -23.6735 2.00000
4 -23.1151 2.00000
5 -14.2864 2.00000
6 -13.0833 2.00000
7 -12.9635 2.00000
8 -11.2707 2.00000
9 -10.7312 2.00000
10 -9.8324 2.00000
11 -9.5981 2.00000
12 -9.2346 2.00000
13 -9.2016 2.00000
14 -8.7313 2.00000
15 -8.5990 2.00000
16 -8.3954 2.00000
17 -8.1440 2.00000
18 -7.4995 2.00000
19 -7.4122 2.00000
20 -7.0612 2.00000
21 -6.9789 2.00000
22 -6.3299 2.00004
23 -6.2569 2.00030
24 -6.0667 2.01814
25 -5.8410 1.99559
26 0.1859 0.00000
27 0.2659 0.00000
28 0.5935 0.00000
29 0.7540 0.00000
30 0.8447 0.00000
31 0.9704 0.00000
32 1.2144 0.00000
33 1.3799 0.00000
34 1.5522 0.00000
35 1.6716 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2814 2.00000
2 -23.7491 2.00000
3 -23.6731 2.00000
4 -23.1147 2.00000
5 -14.2846 2.00000
6 -13.0874 2.00000
7 -12.9645 2.00000
8 -11.2579 2.00000
9 -10.7258 2.00000
10 -9.8574 2.00000
11 -9.6003 2.00000
12 -9.2436 2.00000
13 -9.2006 2.00000
14 -8.7311 2.00000
15 -8.5863 2.00000
16 -8.3684 2.00000
17 -8.1567 2.00000
18 -7.4931 2.00000
19 -7.4038 2.00000
20 -7.0577 2.00000
21 -6.9787 2.00000
22 -6.3327 2.00003
23 -6.2737 2.00019
24 -6.0767 2.01547
25 -5.8345 1.97981
26 0.2497 0.00000
27 0.4024 0.00000
28 0.5623 0.00000
29 0.7104 0.00000
30 0.9870 0.00000
31 1.0735 0.00000
32 1.2337 0.00000
33 1.3118 0.00000
34 1.5380 0.00000
35 1.6632 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.663 -16.741 -0.041 -0.021 0.005 0.051 0.027 -0.006
-16.741 20.540 0.052 0.027 -0.006 -0.066 -0.034 0.007
-0.041 0.052 -10.229 0.013 -0.043 12.632 -0.017 0.057
-0.021 0.027 0.013 -10.226 0.058 -0.017 12.628 -0.077
0.005 -0.006 -0.043 0.058 -10.326 0.057 -0.077 12.761
0.051 -0.066 12.632 -0.017 0.057 -15.518 0.023 -0.077
0.027 -0.034 -0.017 12.628 -0.077 0.023 -15.513 0.104
-0.006 0.007 0.057 -0.077 12.761 -0.077 0.104 -15.692
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.146 0.072 -0.014 0.059 0.029 -0.006
0.577 0.141 0.132 0.068 -0.015 0.027 0.013 -0.003
0.146 0.132 2.278 -0.030 0.085 0.284 -0.019 0.058
0.072 0.068 -0.030 2.288 -0.119 -0.019 0.283 -0.080
-0.014 -0.015 0.085 -0.119 2.468 0.058 -0.080 0.416
0.059 0.027 0.284 -0.019 0.058 0.040 -0.006 0.017
0.029 0.013 -0.019 0.283 -0.080 -0.006 0.041 -0.022
-0.006 -0.003 0.058 -0.080 0.416 0.017 -0.022 0.078
------------------------ 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 165.00461 1296.65397 -304.54979 -69.56880 -107.56770 -709.51951
Hartree 869.36162 1718.19185 538.60737 -58.65227 -72.02587 -470.28256
E(xc) -204.61931 -203.92381 -205.05402 -0.07433 -0.13185 -0.63449
Local -1611.91417 -3572.04927 -825.12299 129.26680 175.52381 1158.43287
n-local 13.78903 14.78571 15.22787 1.12506 0.17291 0.71512
augment 7.69351 6.90953 7.95688 -0.20231 0.11802 0.61721
Kinetic 749.13185 733.35858 761.25800 -4.54659 4.24120 21.32191
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0198052 1.4596106 -4.1436221 -2.6524355 0.3305059 0.6505494
in kB -6.4404407 2.3385551 -6.6388174 -4.2496720 0.5295291 1.0422955
external PRESSURE = -3.5802344 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
-----------------------------------------------------------------------------------------------
-.412E+02 0.196E+03 0.673E+02 0.431E+02 -.213E+03 -.759E+02 -.206E+01 0.165E+02 0.869E+01 -.216E-02 0.655E-03 0.128E-02
-.145E+03 -.494E+02 0.137E+03 0.149E+03 0.521E+02 -.150E+03 -.364E+01 -.202E+01 0.120E+02 -.164E-02 0.136E-02 0.578E-03
0.739E+02 0.670E+02 -.205E+03 -.694E+02 -.729E+02 0.226E+03 -.455E+01 0.592E+01 -.208E+02 -.166E-02 0.860E-03 0.349E-02
0.125E+03 -.119E+03 0.454E+02 -.138E+03 0.121E+03 -.589E+02 0.138E+02 -.238E+01 0.134E+02 -.239E-02 0.193E-02 0.114E-02
0.117E+03 0.149E+03 -.842E+01 -.119E+03 -.151E+03 0.837E+01 0.236E+01 0.185E+01 -.550E-01 -.267E-02 0.211E-02 0.335E-02
-.175E+03 0.817E+02 0.379E+02 0.178E+03 -.818E+02 -.386E+02 -.265E+01 -.268E+00 0.732E+00 -.159E-03 0.190E-02 0.123E-03
0.104E+03 -.921E+02 -.139E+03 -.105E+03 0.932E+02 0.141E+03 0.149E+01 -.133E+01 -.273E+01 -.530E-03 -.979E-03 0.881E-03
-.649E+02 -.166E+03 0.635E+02 0.700E+02 0.166E+03 -.651E+02 -.534E+01 -.105E+01 0.185E+01 -.212E-02 0.303E-03 0.101E-02
0.103E+02 0.427E+02 -.273E+02 -.103E+02 -.454E+02 0.291E+02 0.856E-02 0.267E+01 -.176E+01 -.330E-03 -.617E-04 0.291E-03
0.452E+02 0.167E+02 0.277E+02 -.476E+02 -.166E+02 -.297E+02 0.243E+01 -.125E-01 0.198E+01 -.139E-03 0.130E-03 0.267E-03
-.305E+02 0.234E+02 0.421E+02 0.318E+02 -.248E+02 -.450E+02 -.115E+01 0.122E+01 0.279E+01 -.138E-03 0.227E-03 -.420E-04
-.460E+02 0.850E+01 -.290E+02 0.482E+02 -.857E+01 0.314E+02 -.210E+01 -.647E-01 -.235E+01 0.122E-03 0.311E-03 0.293E-03
0.509E+02 -.143E+02 -.152E+02 -.540E+02 0.148E+02 0.152E+02 0.315E+01 -.417E+00 -.192E+00 0.207E-03 0.857E-04 0.197E-03
-.948E+01 -.256E+02 -.483E+02 0.109E+02 0.269E+02 0.507E+02 -.146E+01 -.131E+01 -.247E+01 -.354E-03 -.172E-04 0.116E-03
-.349E+01 -.415E+02 0.146E+02 0.571E+01 0.450E+02 -.163E+02 -.282E+01 -.307E+01 0.197E+01 -.441E-03 -.225E-03 0.296E-03
-.359E+01 -.283E+02 0.465E+02 0.315E+01 0.293E+02 -.488E+02 0.723E-01 -.120E+01 0.285E+01 -.372E-03 -.938E-05 -.214E-04
-.368E+02 -.345E+02 -.188E+02 0.384E+02 0.360E+02 0.205E+02 -.199E+01 -.160E+01 -.171E+01 -.215E-03 0.212E-04 0.220E-03
0.311E+02 -.313E+02 -.396E+01 -.338E+02 0.295E+02 0.558E+01 0.327E+01 0.283E+01 -.210E+01 -.207E-03 -.170E-03 0.216E-03
-----------------------------------------------------------------------------------------------
0.125E+01 -.163E+02 -.121E+02 -.497E-13 0.142E-13 0.684E-13 -.124E+01 0.163E+02 0.121E+02 -.152E-01 0.845E-02 0.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70434 2.28702 4.90023 -0.206614 -0.193902 0.071039
5.59568 4.71822 4.18121 0.197609 0.682187 -0.263693
3.22182 3.53828 6.75014 -0.084180 0.082552 0.180027
3.50270 5.75952 5.24287 0.409651 -0.250565 -0.014655
3.29620 2.24319 5.74606 0.093474 -0.175877 -0.098691
6.00565 3.19298 4.49509 0.199728 -0.388890 -0.014142
2.92851 5.15668 6.67103 0.161360 -0.152766 -0.088915
4.94668 6.20153 4.44955 -0.228305 -0.788172 0.247558
3.28982 1.00447 6.56566 0.002388 0.019302 0.044236
2.13927 2.25686 4.80249 0.073390 0.031240 -0.015575
6.54092 2.62810 3.24195 0.172210 -0.166000 -0.095779
6.99358 3.20969 5.60743 0.046931 -0.132009 0.055827
1.45747 5.36656 6.74615 0.027916 0.105162 -0.127023
3.62442 5.78600 7.83028 0.001165 0.018549 -0.076622
3.80179 8.02767 4.68216 -0.607894 0.471451 0.231419
4.86104 6.80765 3.06935 -0.368765 -0.117102 0.497856
5.90108 6.99625 5.30574 -0.395254 -0.146563 -0.060060
3.28987 7.54452 5.02320 0.505191 1.101403 -0.472805
-----------------------------------------------------------------------------------
total drift: 0.003525 -0.033134 -0.000174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5489107195 eV
energy without entropy= -90.5653612425 energy(sigma->0) = -90.55439423
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.219
2 1.233 2.998 0.005 4.236
3 1.239 2.971 0.005 4.215
4 1.238 2.956 0.005 4.200
5 0.672 0.960 0.307 1.939
6 0.674 0.976 0.328 1.978
7 0.672 0.954 0.301 1.927
8 0.668 0.913 0.282 1.863
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
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 0.152
15 0.158 0.001 0.000 0.160
16 0.148 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.71 1.24 26.10
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.228
User time (sec): 159.384
System time (sec): 0.844
Elapsed time (sec): 160.329
Maximum memory used (kb): 889716.
Average memory used (kb): N/A
Minor page faults: 135487
Major page faults: 0
Voluntary context switches: 3395