iterations/neb0_image08_iter155_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 03:43:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.585 0.460 0.410- 8 1.64 6 1.65
3 0.318 0.348 0.679- 5 1.64 7 1.65
4 0.376 0.571 0.541- 7 1.63 8 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.611 0.302 0.449- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.302 0.513 0.673- 13 1.49 14 1.49 4 1.63 3 1.65
8 0.512 0.601 0.450- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.329 0.095 0.658- 5 1.49
10 0.218 0.223 0.479- 5 1.49
11 0.663 0.230 0.330- 6 1.49
12 0.707 0.293 0.563- 6 1.49
13 0.158 0.548 0.659- 7 1.49
14 0.364 0.569 0.796- 7 1.49
15 0.320 0.889 0.459- 18 0.75
16 0.464 0.671 0.328- 8 1.49
17 0.607 0.682 0.530- 8 1.49
18 0.275 0.829 0.455- 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)
0.470925300 0.228193760 0.493232370
0.585239400 0.459794240 0.409665880
0.317779030 0.348494340 0.679454000
0.376380920 0.571225250 0.541108550
0.330100550 0.220418680 0.577093800
0.610903200 0.301622670 0.449412400
0.301541040 0.512504510 0.673019690
0.511503380 0.600569880 0.450422550
0.328992060 0.095361250 0.657631470
0.218207130 0.223213300 0.479068280
0.662739810 0.230157420 0.329878380
0.706988920 0.293311390 0.563434340
0.157555070 0.548489740 0.658897240
0.364431100 0.568599880 0.796225650
0.320441210 0.888573320 0.458577650
0.464203270 0.670787500 0.328354080
0.607345090 0.682218440 0.530468420
0.274809740 0.828982320 0.455113060
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)
0.47092530 0.22819376 0.49323237
0.58523940 0.45979424 0.40966588
0.31777903 0.34849434 0.67945400
0.37638092 0.57122525 0.54110855
0.33010055 0.22041868 0.57709380
0.61090320 0.30162267 0.44941240
0.30154104 0.51250451 0.67301969
0.51150338 0.60056988 0.45042255
0.32899206 0.09536125 0.65763147
0.21820713 0.22321330 0.47906828
0.66273981 0.23015742 0.32987838
0.70698892 0.29331139 0.56343434
0.15755507 0.54848974 0.65889724
0.36443110 0.56859988 0.79622565
0.32044121 0.88857332 0.45857765
0.46420327 0.67078750 0.32835408
0.60734509 0.68221844 0.53046842
0.27480974 0.82898232 0.45511306
position of ions in cartesian coordinates (Angst):
4.70925300 2.28193760 4.93232370
5.85239400 4.59794240 4.09665880
3.17779030 3.48494340 6.79454000
3.76380920 5.71225250 5.41108550
3.30100550 2.20418680 5.77093800
6.10903200 3.01622670 4.49412400
3.01541040 5.12504510 6.73019690
5.11503380 6.00569880 4.50422550
3.28992060 0.95361250 6.57631470
2.18207130 2.23213300 4.79068280
6.62739810 2.30157420 3.29878380
7.06988920 2.93311390 5.63434340
1.57555070 5.48489740 6.58897240
3.64431100 5.68599880 7.96225650
3.20441210 8.88573320 4.58577650
4.64203270 6.70787500 3.28354080
6.07345090 6.82218440 5.30468420
2.74809740 8.28982320 4.55113060
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4061 (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) : 0.3742221E+03 (-0.1427940E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -2867.63864523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06973737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00796538
eigenvalues EBANDS = -267.21146281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.22207830 eV
energy without entropy = 374.21411292 energy(sigma->0) = 374.21942318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3704182E+03 (-0.3583203E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -2867.63864523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06973737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147395
eigenvalues EBANDS = -637.62315122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.80389847 eV
energy without entropy = 3.80242452 energy(sigma->0) = 3.80340715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1005645E+03 (-0.1002570E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -2867.63864523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06973737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01499084
eigenvalues EBANDS = -738.20120829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76064172 eV
energy without entropy = -96.77563256 energy(sigma->0) = -96.76563867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4474462E+01 (-0.4461274E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -2867.63864523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06973737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01882807
eigenvalues EBANDS = -742.67950778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23510397 eV
energy without entropy = -101.25393204 energy(sigma->0) = -101.24138000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8711523E-01 (-0.8706338E-01)
number of electron 50.0000157 magnetization
augmentation part 2.7045687 magnetization
Broyden mixing:
rms(total) = 0.22721E+01 rms(broyden)= 0.22712E+01
rms(prec ) = 0.27756E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -2867.63864523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06973737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01843709
eigenvalues EBANDS = -742.76623203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32221920 eV
energy without entropy = -101.34065630 energy(sigma->0) = -101.32836490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8689676E+01 (-0.3106681E+01)
number of electron 50.0000135 magnetization
augmentation part 2.1360344 magnetization
Broyden mixing:
rms(total) = 0.11877E+01 rms(broyden)= 0.11873E+01
rms(prec ) = 0.13200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -2969.84750559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90830529
PAW double counting = 3158.09266718 -3096.48881090
entropy T*S EENTRO = 0.02183708
eigenvalues EBANDS = -637.22385324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63254338 eV
energy without entropy = -92.65438045 energy(sigma->0) = -92.63982240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8601809E+00 (-0.1757950E+00)
number of electron 50.0000134 magnetization
augmentation part 2.0489296 magnetization
Broyden mixing:
rms(total) = 0.47925E+00 rms(broyden)= 0.47919E+00
rms(prec ) = 0.58275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1193 1.4333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -2996.50248440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09455572
PAW double counting = 4874.25868753 -4812.78297070
entropy T*S EENTRO = 0.01869577
eigenvalues EBANDS = -611.76366317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77236245 eV
energy without entropy = -91.79105822 energy(sigma->0) = -91.77859437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3743822E+00 (-0.5405337E-01)
number of electron 50.0000134 magnetization
augmentation part 2.0685019 magnetization
Broyden mixing:
rms(total) = 0.16280E+00 rms(broyden)= 0.16278E+00
rms(prec ) = 0.22173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1955 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3011.99100583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38533363
PAW double counting = 5637.81278838 -5576.34820631
entropy T*S EENTRO = 0.01612657
eigenvalues EBANDS = -597.17783346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39798021 eV
energy without entropy = -91.41410678 energy(sigma->0) = -91.40335573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8172909E-01 (-0.1309957E-01)
number of electron 50.0000134 magnetization
augmentation part 2.0702849 magnetization
Broyden mixing:
rms(total) = 0.42119E-01 rms(broyden)= 0.42098E-01
rms(prec ) = 0.84639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
2.4357 1.0958 1.0958 1.6827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3027.75055108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39224916
PAW double counting = 5942.90400589 -5881.49379977
entropy T*S EENTRO = 0.01605701
eigenvalues EBANDS = -582.28902912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31625112 eV
energy without entropy = -91.33230812 energy(sigma->0) = -91.32160345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.8197203E-02 (-0.4308035E-02)
number of electron 50.0000133 magnetization
augmentation part 2.0601307 magnetization
Broyden mixing:
rms(total) = 0.29433E-01 rms(broyden)= 0.29421E-01
rms(prec ) = 0.52111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
2.4858 2.4858 0.9548 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3037.52218471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77573649
PAW double counting = 5955.21859720 -5893.82250803
entropy T*S EENTRO = 0.01671021
eigenvalues EBANDS = -572.87922189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30805391 eV
energy without entropy = -91.32476412 energy(sigma->0) = -91.31362398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4582931E-02 (-0.1182070E-02)
number of electron 50.0000134 magnetization
augmentation part 2.0667964 magnetization
Broyden mixing:
rms(total) = 0.13595E-01 rms(broyden)= 0.13587E-01
rms(prec ) = 0.29032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
2.7846 1.9867 1.8328 0.9555 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3038.81978765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68973854
PAW double counting = 5876.34955136 -5814.90758697
entropy T*S EENTRO = 0.01664329
eigenvalues EBANDS = -571.54601222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31263684 eV
energy without entropy = -91.32928013 energy(sigma->0) = -91.31818461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2995542E-02 (-0.2598190E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0671294 magnetization
Broyden mixing:
rms(total) = 0.10303E-01 rms(broyden)= 0.10302E-01
rms(prec ) = 0.18805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7558
3.4843 2.4934 2.0644 1.1500 1.1500 0.9741 0.9741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3041.67600110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78554647
PAW double counting = 5893.81515905 -5832.37080509
entropy T*S EENTRO = 0.01659868
eigenvalues EBANDS = -568.79094721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31563239 eV
energy without entropy = -91.33223106 energy(sigma->0) = -91.32116528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3395360E-02 (-0.1323387E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0652404 magnetization
Broyden mixing:
rms(total) = 0.43971E-02 rms(broyden)= 0.43946E-02
rms(prec ) = 0.90745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8149
4.0756 2.4956 2.1706 0.9466 1.3304 1.1328 1.1838 1.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3043.30039273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80218253
PAW double counting = 5893.43006078 -5831.98571168
entropy T*S EENTRO = 0.01666162
eigenvalues EBANDS = -567.18664507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31902775 eV
energy without entropy = -91.33568937 energy(sigma->0) = -91.32458162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3330257E-02 (-0.7149753E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0649608 magnetization
Broyden mixing:
rms(total) = 0.33881E-02 rms(broyden)= 0.33858E-02
rms(prec ) = 0.57266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8921
5.3609 2.6577 2.3040 1.4588 0.9253 1.0899 1.0899 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3043.87427140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80410541
PAW double counting = 5897.47460361 -5836.03112071
entropy T*S EENTRO = 0.01672244
eigenvalues EBANDS = -566.61721416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32235800 eV
energy without entropy = -91.33908044 energy(sigma->0) = -91.32793215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1267966E-02 (-0.1805672E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0643097 magnetization
Broyden mixing:
rms(total) = 0.33428E-02 rms(broyden)= 0.33422E-02
rms(prec ) = 0.48112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9335
5.8932 2.7161 2.3228 1.9102 0.9552 0.9552 1.1226 1.1226 1.1688 1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3044.11323753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81066686
PAW double counting = 5900.49661457 -5839.05516881
entropy T*S EENTRO = 0.01670412
eigenvalues EBANDS = -566.38402197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32362597 eV
energy without entropy = -91.34033009 energy(sigma->0) = -91.32919401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1412229E-02 (-0.3451126E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0651871 magnetization
Broyden mixing:
rms(total) = 0.19203E-02 rms(broyden)= 0.19178E-02
rms(prec ) = 0.27802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
6.8397 3.1627 2.5290 1.9628 1.1623 1.1623 1.2390 0.9623 0.9623 1.0094
1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3044.01842409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79937470
PAW double counting = 5895.10378019 -5833.66013230
entropy T*S EENTRO = 0.01664951
eigenvalues EBANDS = -566.47110301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32503820 eV
energy without entropy = -91.34168770 energy(sigma->0) = -91.33058803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4062817E-03 (-0.5564438E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0653191 magnetization
Broyden mixing:
rms(total) = 0.13793E-02 rms(broyden)= 0.13790E-02
rms(prec ) = 0.18343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9605
6.9605 3.2979 2.5541 2.1433 1.4753 1.0099 1.0099 1.1377 1.1377 0.9124
0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3043.99915435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79784642
PAW double counting = 5895.59397074 -5834.15033014
entropy T*S EENTRO = 0.01666201
eigenvalues EBANDS = -566.48925596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32544448 eV
energy without entropy = -91.34210649 energy(sigma->0) = -91.33099848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2235854E-03 (-0.4999701E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0653489 magnetization
Broyden mixing:
rms(total) = 0.11389E-02 rms(broyden)= 0.11382E-02
rms(prec ) = 0.14339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9787
7.1031 3.7319 2.5051 2.5051 1.7191 0.9634 0.9634 1.1491 1.1491 1.0617
1.0617 0.9049 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3043.96642041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79591092
PAW double counting = 5894.87146573 -5833.42747779
entropy T*S EENTRO = 0.01667362
eigenvalues EBANDS = -566.52063694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32566807 eV
energy without entropy = -91.34234168 energy(sigma->0) = -91.33122594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1151179E-03 (-0.1494754E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0651376 magnetization
Broyden mixing:
rms(total) = 0.57583E-03 rms(broyden)= 0.57564E-03
rms(prec ) = 0.74597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0130
7.5885 4.2932 2.7517 2.3709 1.8545 1.1570 1.1570 0.9595 0.9905 0.9905
1.0681 1.0681 0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3043.97785075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79696940
PAW double counting = 5895.71872008 -5834.27515382
entropy T*S EENTRO = 0.01667677
eigenvalues EBANDS = -566.50996166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32578318 eV
energy without entropy = -91.34245996 energy(sigma->0) = -91.33134211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3388040E-04 (-0.6517449E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0650122 magnetization
Broyden mixing:
rms(total) = 0.28465E-03 rms(broyden)= 0.28443E-03
rms(prec ) = 0.38542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.6832 4.5258 2.5757 2.5757 1.9559 1.0050 1.0050 1.4006 1.1690 1.1690
1.0964 1.0964 0.9242 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3043.98939411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79794231
PAW double counting = 5896.19095490 -5834.74756908
entropy T*S EENTRO = 0.01667318
eigenvalues EBANDS = -566.49924108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32581706 eV
energy without entropy = -91.34249025 energy(sigma->0) = -91.33137479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2324935E-04 (-0.4826246E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0650323 magnetization
Broyden mixing:
rms(total) = 0.14779E-03 rms(broyden)= 0.14751E-03
rms(prec ) = 0.19904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0129
7.8943 4.8382 2.7244 2.7244 2.1618 1.7717 0.9966 0.9966 1.1449 1.1449
1.0293 1.0293 0.9766 0.9766 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3043.98194907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79762362
PAW double counting = 5895.97610963 -5834.53268379
entropy T*S EENTRO = 0.01666850
eigenvalues EBANDS = -566.50642601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32584031 eV
energy without entropy = -91.34250881 energy(sigma->0) = -91.33139648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7621164E-05 (-0.1653682E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0650323 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.26966561
-Hartree energ DENC = -3043.98150558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79761717
PAW double counting = 5895.90550395 -5834.46207113
entropy T*S EENTRO = 0.01666831
eigenvalues EBANDS = -566.50687747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32584793 eV
energy without entropy = -91.34251625 energy(sigma->0) = -91.33140404
--------------------------------------------------------------------------------------------------------
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 -79.6882 2 -79.7403 3 -79.6745 4 -79.7297 5 -93.1269
6 -93.1760 7 -93.1167 8 -93.2002 9 -39.6968 10 -39.6457
11 -39.6790 12 -39.6397 13 -39.6402 14 -39.6653 15 -40.4341
16 -39.7348 17 -39.6926 18 -40.4408
E-fermi : -5.7239 XC(G=0): -2.6018 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3219 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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-16.764 20.571 0.040 0.025 -0.000 -0.051 -0.031 0.000
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total augmentation occupancy for first ion, spin component: 1
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0.111 0.103 2.256 -0.028 0.075 0.272 -0.018 0.053
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-0.001 -0.000 0.053 -0.084 0.427 0.015 -0.024 0.081
------------------------ 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 207.26493 1177.96594 -308.96324 -22.39459 -49.19724 -728.71950
Hartree 886.41323 1639.40593 518.16073 -27.29639 -34.84942 -474.03001
E(xc) -204.45296 -203.97892 -204.84484 0.10822 -0.03058 -0.62459
Local -1669.89921 -3376.02887 -799.89386 54.14962 82.91403 1178.86284
n-local 14.42721 14.32830 15.07072 -0.77826 0.04070 1.15917
augment 7.61740 7.01465 8.01070 -0.03361 0.04550 0.73913
Kinetic 747.75742 730.59047 762.27356 -3.70446 1.15771 21.99940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3389287 -3.1694567 -2.6531713 0.0505221 0.0806909 -0.6135692
in kB -5.3495558 -5.0780317 -4.2508509 0.0809453 0.1292811 -0.9830466
external PRESSURE = -4.8928128 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
-----------------------------------------------------------------------------------------------
-.306E+02 0.178E+03 0.638E+02 0.308E+02 -.191E+03 -.718E+02 -.104E+00 0.129E+02 0.796E+01 0.166E-03 -.577E-04 0.114E-03
-.152E+03 -.499E+02 0.147E+03 0.162E+03 0.524E+02 -.163E+03 -.935E+01 -.276E+01 0.157E+02 0.331E-03 0.281E-03 -.520E-03
0.895E+02 0.646E+02 -.197E+03 -.885E+02 -.712E+02 0.218E+03 -.110E+01 0.661E+01 -.209E+02 -.194E-03 -.400E-04 0.651E-03
0.866E+02 -.148E+03 0.223E+02 -.976E+02 0.154E+03 -.320E+02 0.114E+02 -.632E+01 0.919E+01 -.627E-04 0.346E-03 0.810E-04
0.115E+03 0.144E+03 -.798E+01 -.117E+03 -.146E+03 0.751E+01 0.264E+01 0.196E+01 0.428E+00 -.786E-03 0.165E-03 0.797E-03
-.164E+03 0.850E+02 0.373E+02 0.167E+03 -.871E+02 -.370E+02 -.316E+01 0.216E+01 -.236E+00 0.635E-03 0.984E-03 -.396E-03
0.104E+03 -.947E+02 -.137E+03 -.105E+03 0.967E+02 0.138E+03 0.107E+01 -.211E+01 -.119E+01 0.752E-04 -.239E-03 0.110E-03
-.656E+02 -.158E+03 0.642E+02 0.668E+02 0.162E+03 -.648E+02 -.142E+01 -.313E+01 0.835E+00 0.180E-03 -.459E-03 -.136E-03
0.101E+02 0.423E+02 -.273E+02 -.101E+02 -.449E+02 0.290E+02 0.278E-01 0.269E+01 -.173E+01 -.532E-04 -.598E-04 0.720E-04
0.446E+02 0.147E+02 0.290E+02 -.470E+02 -.146E+02 -.311E+02 0.238E+01 -.524E-01 0.209E+01 -.717E-04 -.739E-05 0.299E-04
-.285E+02 0.270E+02 0.391E+02 0.297E+02 -.285E+02 -.417E+02 -.111E+01 0.156E+01 0.258E+01 0.460E-04 0.137E-04 -.686E-04
-.438E+02 0.116E+02 -.293E+02 0.458E+02 -.118E+02 0.316E+02 -.202E+01 0.195E+00 -.239E+01 0.601E-04 0.492E-04 0.335E-04
0.502E+02 -.184E+02 -.906E+01 -.533E+02 0.191E+02 0.883E+01 0.305E+01 -.768E+00 0.324E+00 0.350E-05 -.640E-05 0.558E-04
-.800E+01 -.241E+02 -.485E+02 0.925E+01 0.253E+02 0.510E+02 -.134E+01 -.118E+01 -.260E+01 0.199E-05 0.147E-04 0.371E-04
-.289E+01 -.191E+02 0.619E+01 0.592E+01 0.231E+02 -.597E+01 -.305E+01 -.399E+01 -.227E+00 -.220E-05 -.479E-04 0.277E-04
0.616E+01 -.306E+02 0.439E+02 -.709E+01 0.320E+02 -.465E+02 0.106E+01 -.153E+01 0.263E+01 0.260E-04 0.769E-05 -.239E-04
-.361E+02 -.359E+02 -.175E+02 0.381E+02 0.376E+02 0.192E+02 -.202E+01 -.172E+01 -.169E+01 -.349E-04 -.122E-04 -.742E-05
0.260E+02 0.395E+01 0.877E+01 -.290E+02 -.793E+01 -.900E+01 0.307E+01 0.401E+01 0.234E+00 0.680E-04 0.384E-04 0.347E-04
-----------------------------------------------------------------------------------------------
-.258E-01 -.848E+01 -.110E+02 0.746E-13 0.382E-13 -.497E-13 0.542E-01 0.850E+01 0.110E+02 0.389E-03 0.970E-03 0.894E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70925 2.28194 4.93232 0.011368 -0.058980 -0.030436
5.85239 4.59794 4.09666 0.039966 -0.216761 -0.016659
3.17779 3.48494 6.79454 -0.062829 0.073372 0.102341
3.76381 5.71225 5.41109 0.445308 0.211619 -0.487156
3.30101 2.20419 5.77094 0.073284 -0.028348 -0.050357
6.10903 3.01623 4.49412 -0.037303 0.025085 -0.007183
3.01541 5.12505 6.73020 -0.184731 -0.115856 0.292191
5.11503 6.00570 4.50423 -0.248957 -0.001952 0.266245
3.28992 0.95361 6.57631 0.015535 0.062360 0.013191
2.18207 2.23213 4.79068 -0.036716 -0.008647 -0.017034
6.62740 2.30157 3.29878 -0.005315 0.087935 -0.011185
7.06989 2.93311 5.63434 -0.032438 0.071782 -0.041710
1.57555 5.48490 6.58897 0.045000 -0.033578 0.098928
3.64431 5.68600 7.96226 -0.089780 -0.050884 -0.036644
3.20441 8.88573 4.58578 -0.025531 0.021221 -0.002290
4.64203 6.70788 3.28354 0.127366 -0.075932 -0.031687
6.07345 6.82218 5.30468 -0.033844 0.009432 -0.044617
2.74810 8.28982 4.55113 -0.000383 0.028133 0.004060
-----------------------------------------------------------------------------------
total drift: 0.028711 0.014269 -0.005738
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3258479342 eV
energy without entropy= -91.3425162479 energy(sigma->0) = -91.33140404
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.219
2 1.235 2.973 0.005 4.213
3 1.238 2.968 0.005 4.212
4 1.234 2.981 0.005 4.220
5 0.672 0.957 0.307 1.936
6 0.670 0.950 0.304 1.924
7 0.673 0.960 0.311 1.945
8 0.672 0.950 0.302 1.924
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 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 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 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.302
User time (sec): 157.530
System time (sec): 0.772
Elapsed time (sec): 158.449
Maximum memory used (kb): 893624.
Average memory used (kb): N/A
Minor page faults: 116451
Major page faults: 0
Voluntary context switches: 2418