iterations/neb0_image08_iter261_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 08:41:13
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 0.473 0.222 0.494- 5 1.64 6 1.64
2 0.590 0.455 0.424- 6 1.64 8 1.64
3 0.315 0.351 0.672- 7 1.64 5 1.65
4 0.369 0.572 0.528- 8 1.64 7 1.65
5 0.332 0.217 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.452- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.299 0.514 0.665- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.510 0.597 0.446- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.099 0.667- 5 1.49
10 0.220 0.211 0.478- 5 1.49
11 0.663 0.232 0.328- 6 1.49
12 0.711 0.281 0.565- 6 1.49
13 0.156 0.552 0.659- 7 1.49
14 0.367 0.570 0.786- 7 1.49
15 0.313 0.914 0.475- 18 0.75
16 0.473 0.653 0.314- 8 1.49
17 0.597 0.688 0.525- 8 1.49
18 0.275 0.849 0.476- 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)
0.472508230 0.221720030 0.493656060
0.589780010 0.454952290 0.423658650
0.315078200 0.351024220 0.671925050
0.369389370 0.571830230 0.528022860
0.331666210 0.217397800 0.577320200
0.613521230 0.295277460 0.452480500
0.299358170 0.514457570 0.665407740
0.509851270 0.596596830 0.446307240
0.333517780 0.098877910 0.666778910
0.220495740 0.211275740 0.478468300
0.663376130 0.231577300 0.327700120
0.710929460 0.281060540 0.564688400
0.155750840 0.552203250 0.658617940
0.367053300 0.570230430 0.785805130
0.313048790 0.914131890 0.475069820
0.472885030 0.652525140 0.313730700
0.597317660 0.688009610 0.525272160
0.274558810 0.849369630 0.476147970
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)
0.47250823 0.22172003 0.49365606
0.58978001 0.45495229 0.42365865
0.31507820 0.35102422 0.67192505
0.36938937 0.57183023 0.52802286
0.33166621 0.21739780 0.57732020
0.61352123 0.29527746 0.45248050
0.29935817 0.51445757 0.66540774
0.50985127 0.59659683 0.44630724
0.33351778 0.09887791 0.66677891
0.22049574 0.21127574 0.47846830
0.66337613 0.23157730 0.32770012
0.71092946 0.28106054 0.56468840
0.15575084 0.55220325 0.65861794
0.36705330 0.57023043 0.78580513
0.31304879 0.91413189 0.47506982
0.47288503 0.65252514 0.31373070
0.59731766 0.68800961 0.52527216
0.27455881 0.84936963 0.47614797
position of ions in cartesian coordinates (Angst):
4.72508230 2.21720030 4.93656060
5.89780010 4.54952290 4.23658650
3.15078200 3.51024220 6.71925050
3.69389370 5.71830230 5.28022860
3.31666210 2.17397800 5.77320200
6.13521230 2.95277460 4.52480500
2.99358170 5.14457570 6.65407740
5.09851270 5.96596830 4.46307240
3.33517780 0.98877910 6.66778910
2.20495740 2.11275740 4.78468300
6.63376130 2.31577300 3.27700120
7.10929460 2.81060540 5.64688400
1.55750840 5.52203250 6.58617940
3.67053300 5.70230430 7.85805130
3.13048790 9.14131890 4.75069820
4.72885030 6.52525140 3.13730700
5.97317660 6.88009610 5.25272160
2.74558810 8.49369630 4.76147970
--------------------------------------------------------------------------------------------------------
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 1351
Maximum index for augmentation-charges 4068 (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) : 0.3741605E+03 (-0.1428205E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -2868.88722587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07328715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00524762
eigenvalues EBANDS = -267.47920486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.16048950 eV
energy without entropy = 374.15524189 energy(sigma->0) = 374.15874030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3702531E+03 (-0.3578689E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -2868.88722587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07328715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00179909
eigenvalues EBANDS = -637.72888506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.90736078 eV
energy without entropy = 3.90556168 energy(sigma->0) = 3.90676108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1004598E+03 (-0.1001336E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -2868.88722587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07328715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01395101
eigenvalues EBANDS = -738.20079116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55239340 eV
energy without entropy = -96.56634442 energy(sigma->0) = -96.55704374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4707042E+01 (-0.4695003E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -2868.88722587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07328715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723968
eigenvalues EBANDS = -742.91112207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25943564 eV
energy without entropy = -101.27667532 energy(sigma->0) = -101.26518220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9261240E-01 (-0.9256116E-01)
number of electron 49.9999996 magnetization
augmentation part 2.7052396 magnetization
Broyden mixing:
rms(total) = 0.22732E+01 rms(broyden)= 0.22723E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -2868.88722587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07328715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01693256
eigenvalues EBANDS = -743.00342735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35204804 eV
energy without entropy = -101.36898060 energy(sigma->0) = -101.35769223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8695857E+01 (-0.3102424E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1371222 magnetization
Broyden mixing:
rms(total) = 0.11890E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -2971.10667469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91813286
PAW double counting = 3160.17015139 -3098.56936894
entropy T*S EENTRO = 0.01946605
eigenvalues EBANDS = -637.44661660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65619125 eV
energy without entropy = -92.67565730 energy(sigma->0) = -92.66267994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8617568E+00 (-0.1725651E+00)
number of electron 49.9999994 magnetization
augmentation part 2.0505013 magnetization
Broyden mixing:
rms(total) = 0.47961E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1160 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -2997.66842615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10593199
PAW double counting = 4880.72531779 -4819.25524547
entropy T*S EENTRO = 0.01674499
eigenvalues EBANDS = -612.07747627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79443445 eV
energy without entropy = -91.81117944 energy(sigma->0) = -91.80001611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3737267E+00 (-0.5365642E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0688693 magnetization
Broyden mixing:
rms(total) = 0.16246E+00 rms(broyden)= 0.16245E+00
rms(prec ) = 0.22107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1939 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3013.22609573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40599557
PAW double counting = 5652.51259663 -5591.05497201
entropy T*S EENTRO = 0.01468834
eigenvalues EBANDS = -597.43163925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42070778 eV
energy without entropy = -91.43539612 energy(sigma->0) = -91.42560389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8078003E-01 (-0.1317950E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0714475 magnetization
Broyden mixing:
rms(total) = 0.41937E-01 rms(broyden)= 0.41916E-01
rms(prec ) = 0.84438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
2.4487 1.0988 1.0988 1.6912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3028.88502698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40646019
PAW double counting = 5953.52357088 -5892.11839569
entropy T*S EENTRO = 0.01453355
eigenvalues EBANDS = -582.63978837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33992775 eV
energy without entropy = -91.35446130 energy(sigma->0) = -91.34477227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8276851E-02 (-0.4553449E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0606138 magnetization
Broyden mixing:
rms(total) = 0.30416E-01 rms(broyden)= 0.30404E-01
rms(prec ) = 0.52765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
2.5054 2.5054 0.9531 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3038.87058788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80100752
PAW double counting = 5966.01829101 -5904.62875482
entropy T*S EENTRO = 0.01498564
eigenvalues EBANDS = -573.02531104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33165090 eV
energy without entropy = -91.34663654 energy(sigma->0) = -91.33664612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4885178E-02 (-0.1467128E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0686600 magnetization
Broyden mixing:
rms(total) = 0.15560E-01 rms(broyden)= 0.15551E-01
rms(prec ) = 0.30014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
2.8465 1.9960 1.9960 0.9378 1.1479 1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3039.91987064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69407341
PAW double counting = 5879.96702699 -5818.52776524
entropy T*S EENTRO = 0.01496910
eigenvalues EBANDS = -571.92368837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33653608 eV
energy without entropy = -91.35150518 energy(sigma->0) = -91.34152578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2834473E-02 (-0.2819155E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0688369 magnetization
Broyden mixing:
rms(total) = 0.11720E-01 rms(broyden)= 0.11719E-01
rms(prec ) = 0.19516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8383
3.8589 2.5387 2.1487 1.1680 1.1680 0.9373 1.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3042.89317618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79750003
PAW double counting = 5902.36417562 -5840.92365055
entropy T*S EENTRO = 0.01496557
eigenvalues EBANDS = -569.05790370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33937055 eV
energy without entropy = -91.35433613 energy(sigma->0) = -91.34435908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3838854E-02 (-0.3092596E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0644400 magnetization
Broyden mixing:
rms(total) = 0.61592E-02 rms(broyden)= 0.61525E-02
rms(prec ) = 0.98169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
4.3871 2.4846 2.2691 1.4719 0.9926 0.9926 1.1391 1.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3044.89572095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83440514
PAW double counting = 5910.69305426 -5849.25805228
entropy T*S EENTRO = 0.01506457
eigenvalues EBANDS = -567.09067882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34320941 eV
energy without entropy = -91.35827398 energy(sigma->0) = -91.34823093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3086838E-02 (-0.8424168E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0661694 magnetization
Broyden mixing:
rms(total) = 0.23010E-02 rms(broyden)= 0.22986E-02
rms(prec ) = 0.44983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
5.8576 2.7421 2.3797 1.7877 1.1126 1.1126 0.9335 1.0361 1.0361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3045.00092268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81682784
PAW double counting = 5907.63884502 -5846.19998058
entropy T*S EENTRO = 0.01509453
eigenvalues EBANDS = -566.97487904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34629625 eV
energy without entropy = -91.36139078 energy(sigma->0) = -91.35132776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1541986E-02 (-0.1607089E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0661109 magnetization
Broyden mixing:
rms(total) = 0.15449E-02 rms(broyden)= 0.15446E-02
rms(prec ) = 0.28330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9858
6.2135 2.7846 2.1914 2.1914 0.9643 0.9643 1.1644 1.1644 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3045.19724054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81927461
PAW double counting = 5908.54042548 -5847.10340183
entropy T*S EENTRO = 0.01509590
eigenvalues EBANDS = -566.78071051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34783823 eV
energy without entropy = -91.36293413 energy(sigma->0) = -91.35287020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1044350E-02 (-0.1215937E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0663471 magnetization
Broyden mixing:
rms(total) = 0.10405E-02 rms(broyden)= 0.10398E-02
rms(prec ) = 0.16778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0822
7.0140 3.4456 2.5757 2.0312 1.5722 0.9435 0.9435 1.1314 1.1314 1.0580
1.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3045.11100911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81154219
PAW double counting = 5905.23911402 -5843.80079795
entropy T*S EENTRO = 0.01506385
eigenvalues EBANDS = -566.86151425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34888258 eV
energy without entropy = -91.36394643 energy(sigma->0) = -91.35390387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3481189E-03 (-0.3076221E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0661646 magnetization
Broyden mixing:
rms(total) = 0.84865E-03 rms(broyden)= 0.84848E-03
rms(prec ) = 0.11639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0298
7.1609 3.5259 2.5750 2.1373 1.7379 1.0567 1.0567 1.1396 1.1396 0.9179
0.9550 0.9550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3045.15092390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81416574
PAW double counting = 5906.88618102 -5845.44853040
entropy T*S EENTRO = 0.01507083
eigenvalues EBANDS = -566.82391264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34923070 eV
energy without entropy = -91.36430153 energy(sigma->0) = -91.35425431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1282646E-03 (-0.1341481E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0660932 magnetization
Broyden mixing:
rms(total) = 0.35157E-03 rms(broyden)= 0.35130E-03
rms(prec ) = 0.52254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1245
7.5225 4.2911 2.5832 2.5832 1.7845 1.1556 1.1556 1.3122 1.1602 1.1602
0.9524 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3045.12855389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81325357
PAW double counting = 5906.09751612 -5844.65974759
entropy T*S EENTRO = 0.01508561
eigenvalues EBANDS = -566.84563145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34935897 eV
energy without entropy = -91.36444457 energy(sigma->0) = -91.35438750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.9039590E-04 (-0.1367775E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0660677 magnetization
Broyden mixing:
rms(total) = 0.35899E-03 rms(broyden)= 0.35877E-03
rms(prec ) = 0.47164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0688
7.6545 4.4547 2.6161 2.5230 1.8712 1.1668 1.1668 1.2959 1.1483 1.1483
0.9504 0.9504 1.0086 1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3045.11179106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81261370
PAW double counting = 5905.97741678 -5844.53962145
entropy T*S EENTRO = 0.01508716
eigenvalues EBANDS = -566.86187316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34944936 eV
energy without entropy = -91.36453652 energy(sigma->0) = -91.35447842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1131367E-04 (-0.1634853E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0660178 magnetization
Broyden mixing:
rms(total) = 0.18949E-03 rms(broyden)= 0.18943E-03
rms(prec ) = 0.26206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1041
7.8125 4.6985 2.6605 2.6605 1.8656 1.3544 1.3544 1.3483 1.3483 1.1942
1.1942 1.2064 0.9310 0.9662 0.9662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3045.12472820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81342187
PAW double counting = 5906.36144117 -5844.92383479
entropy T*S EENTRO = 0.01508174
eigenvalues EBANDS = -566.84956114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34946068 eV
energy without entropy = -91.36454241 energy(sigma->0) = -91.35448792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1670558E-04 (-0.4758882E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0659823 magnetization
Broyden mixing:
rms(total) = 0.28334E-03 rms(broyden)= 0.28314E-03
rms(prec ) = 0.36083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0805
7.9507 4.9838 3.0227 2.5925 2.1711 1.8828 1.2623 1.2623 1.1018 1.1018
0.9442 0.9442 0.9891 0.9891 1.0445 1.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3045.12798272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81358211
PAW double counting = 5906.24828169 -5844.81074708
entropy T*S EENTRO = 0.01507381
eigenvalues EBANDS = -566.84640386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34947738 eV
energy without entropy = -91.36455119 energy(sigma->0) = -91.35450198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1391189E-05 (-0.8902766E-07)
number of electron 49.9999995 magnetization
augmentation part 2.0659823 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.72356747
-Hartree energ DENC = -3045.12465089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81339767
PAW double counting = 5906.21042122 -5844.77282712
entropy T*S EENTRO = 0.01507777
eigenvalues EBANDS = -566.84961609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34947877 eV
energy without entropy = -91.36455654 energy(sigma->0) = -91.35450470
--------------------------------------------------------------------------------------------------------
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 -79.7026 2 -79.7152 3 -79.7149 4 -79.7294 5 -93.1347
6 -93.1593 7 -93.1644 8 -93.1606 9 -39.6806 10 -39.6520
11 -39.6735 12 -39.6300 13 -39.7136 14 -39.7147 15 -40.4319
16 -39.6871 17 -39.6702 18 -40.4299
E-fermi : -5.7066 XC(G=0): -2.6002 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3273 2.00000
2 -23.7989 2.00000
3 -23.7865 2.00000
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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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-16.767 20.574 0.042 0.027 -0.000 -0.053 -0.034 0.001
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0.000 -0.000 -0.037 0.061 -10.357 0.050 -0.081 12.805
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 261.60341 1213.50848 -397.39037 -44.60753 -57.91661 -705.09757
Hartree 928.88789 1664.80293 451.42683 -37.55912 -40.54761 -458.82044
E(xc) -204.48522 -203.94180 -204.92500 0.07612 -0.03893 -0.59701
Local -1766.23869 -3434.94607 -647.27688 84.87590 96.80678 1140.84796
n-local 14.59985 13.76870 15.46620 -0.68483 0.15178 0.96192
augment 7.56834 7.02662 8.06537 0.02147 0.03776 0.72908
Kinetic 747.50764 729.46467 763.92910 -2.06678 1.43555 21.59850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0237110 -2.7834193 -3.1717016 0.0552196 -0.0712709 -0.3775668
in kB -4.8445212 -4.4595313 -5.0816284 0.0884716 -0.1141886 -0.6049290
external PRESSURE = -4.7952270 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.178E+03 0.640E+02 0.317E+02 -.192E+03 -.726E+02 -.444E-01 0.134E+02 0.856E+01 0.953E-04 -.289E-03 -.141E-03
-.165E+03 -.530E+02 0.119E+03 0.176E+03 0.566E+02 -.129E+03 -.108E+02 -.355E+01 0.102E+02 0.217E-03 0.176E-03 -.364E-03
0.952E+02 0.581E+02 -.190E+03 -.951E+02 -.642E+02 0.210E+03 -.186E+00 0.601E+01 -.196E+02 -.220E-03 0.371E-04 0.699E-04
0.102E+03 -.147E+03 0.415E+02 -.116E+03 0.153E+03 -.525E+02 0.140E+02 -.632E+01 0.111E+02 0.470E-04 0.311E-03 -.266E-04
0.113E+03 0.141E+03 -.141E+02 -.115E+03 -.144E+03 0.138E+02 0.235E+01 0.243E+01 0.312E+00 0.222E-04 -.347E-03 -.171E-03
-.164E+03 0.886E+02 0.389E+02 0.167E+03 -.901E+02 -.389E+02 -.311E+01 0.154E+01 0.781E-01 -.138E-03 0.813E-03 -.209E-03
0.101E+03 -.984E+02 -.134E+03 -.102E+03 0.100E+03 0.136E+03 0.132E+01 -.177E+01 -.207E+01 0.374E-05 0.439E-03 0.436E-04
-.666E+02 -.156E+03 0.726E+02 0.674E+02 0.159E+03 -.734E+02 -.790E+00 -.313E+01 0.770E+00 0.336E-03 -.664E-03 -.146E-03
0.889E+01 0.409E+02 -.309E+02 -.886E+01 -.435E+02 0.328E+02 -.444E-01 0.256E+01 -.194E+01 -.154E-04 -.613E-04 0.949E-05
0.440E+02 0.162E+02 0.287E+02 -.463E+02 -.163E+02 -.308E+02 0.236E+01 0.136E+00 0.211E+01 -.476E-05 -.212E-04 0.225E-05
-.280E+02 0.252E+02 0.408E+02 0.290E+02 -.265E+02 -.434E+02 -.107E+01 0.137E+01 0.269E+01 -.672E-05 0.212E-04 -.252E-04
-.435E+02 0.131E+02 -.290E+02 0.455E+02 -.134E+02 0.313E+02 -.205E+01 0.299E+00 -.236E+01 0.204E-05 0.353E-04 0.243E-05
0.496E+02 -.188E+02 -.108E+02 -.527E+02 0.196E+02 0.107E+02 0.309E+01 -.818E+00 0.158E+00 0.792E-05 0.169E-04 0.447E-04
-.932E+01 -.244E+02 -.483E+02 0.107E+02 0.256E+02 0.509E+02 -.144E+01 -.118E+01 -.257E+01 -.142E-05 0.468E-04 0.379E-04
-.869E+00 -.147E+02 0.661E+01 0.339E+01 0.189E+02 -.670E+01 -.256E+01 -.429E+01 0.769E-01 0.244E-04 -.271E-04 0.216E-04
0.408E+01 -.277E+02 0.469E+02 -.484E+01 0.290E+02 -.498E+02 0.815E+00 -.120E+01 0.286E+01 0.320E-04 -.800E-05 -.967E-05
-.339E+02 -.377E+02 -.164E+02 0.357E+02 0.396E+02 0.181E+02 -.185E+01 -.193E+01 -.167E+01 -.384E-04 -.184E-04 -.240E-04
0.228E+02 0.822E+01 0.561E+01 -.254E+02 -.125E+02 -.555E+01 0.257E+01 0.432E+01 -.696E-01 0.642E-04 0.280E-04 0.240E-04
-----------------------------------------------------------------------------------------------
-.255E+01 -.796E+01 -.865E+01 -.156E-12 0.165E-12 0.453E-13 0.254E+01 0.793E+01 0.865E+01 0.427E-03 0.488E-03 -.862E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72508 2.21720 4.93656 0.117136 -0.018806 -0.057153
5.89780 4.54952 4.23659 0.012711 0.069279 -0.035274
3.15078 3.51024 6.71925 -0.035706 -0.051023 0.037019
3.69389 5.71830 5.28023 -0.020452 0.039471 0.067406
3.31666 2.17398 5.77320 -0.010212 0.005492 0.030560
6.13521 2.95277 4.52481 -0.048781 -0.035681 0.037852
2.99358 5.14458 6.65408 0.015810 0.042942 -0.052047
5.09851 5.96597 4.46307 0.024704 -0.060244 -0.001060
3.33518 0.98878 6.66779 -0.013622 0.021276 0.017464
2.20496 2.11276 4.78468 -0.019159 -0.009473 0.011902
6.63376 2.31577 3.27700 -0.014417 0.026527 0.028897
7.10929 2.81061 5.64688 -0.031661 0.003106 -0.040523
1.55751 5.52203 6.58618 -0.005833 -0.023972 0.037584
3.67053 5.70230 7.85805 -0.018668 0.004966 -0.024300
3.13049 9.14132 4.75070 -0.039058 -0.073133 -0.009252
4.72885 6.52525 3.13731 0.057136 0.007433 0.009399
5.97318 6.88010 5.25272 -0.007873 -0.012007 -0.046435
2.74559 8.49370 4.76148 0.037944 0.063847 -0.012041
-----------------------------------------------------------------------------------
total drift: -0.014550 -0.033493 -0.000783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3494787721 eV
energy without entropy= -91.3645565425 energy(sigma->0) = -91.35450470
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.218
2 1.233 2.980 0.004 4.218
3 1.237 2.972 0.005 4.214
4 1.236 2.974 0.005 4.215
5 0.672 0.957 0.308 1.937
6 0.670 0.953 0.308 1.931
7 0.673 0.957 0.305 1.935
8 0.672 0.954 0.306 1.932
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 0.158
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 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
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): 157.810
User time (sec): 156.566
System time (sec): 1.244
Elapsed time (sec): 158.078
Maximum memory used (kb): 888004.
Average memory used (kb): N/A
Minor page faults: 124045
Major page faults: 0
Voluntary context switches: 4107