./iterations/neb0_image09_iter251_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 08:13:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.406- 8 1.64 6 1.64
3 0.323 0.350 0.675- 7 1.65 5 1.65
4 0.375 0.580 0.542- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.295 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.672- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.453- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.295 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.916 0.434- 18 0.75
16 0.475 0.673 0.330- 8 1.49
17 0.615 0.667 0.534- 8 1.49
18 0.279 0.859 0.466- 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)
0.472472240 0.214304320 0.494488860
0.570359000 0.450641850 0.406332260
0.322837630 0.350059740 0.674890240
0.375018240 0.580088450 0.542221490
0.333316560 0.214873480 0.581629300
0.606648200 0.295302420 0.445833280
0.300667010 0.513085390 0.672095460
0.511877550 0.596942980 0.452532460
0.334131410 0.097470590 0.672287590
0.219075860 0.210343580 0.486224620
0.658907430 0.228506560 0.324181790
0.706102100 0.294652250 0.556768610
0.155843940 0.544324260 0.659358710
0.358974510 0.567153150 0.797911710
0.314971920 0.916174240 0.434145170
0.475128690 0.672698750 0.330084420
0.615091130 0.667213020 0.534138780
0.278662740 0.858682910 0.465932900
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)
0.47247224 0.21430432 0.49448886
0.57035900 0.45064185 0.40633226
0.32283763 0.35005974 0.67489024
0.37501824 0.58008845 0.54222149
0.33331656 0.21487348 0.58162930
0.60664820 0.29530242 0.44583328
0.30066701 0.51308539 0.67209546
0.51187755 0.59694298 0.45253246
0.33413141 0.09747059 0.67228759
0.21907586 0.21034358 0.48622462
0.65890743 0.22850656 0.32418179
0.70610210 0.29465225 0.55676861
0.15584394 0.54432426 0.65935871
0.35897451 0.56715315 0.79791171
0.31497192 0.91617424 0.43414517
0.47512869 0.67269875 0.33008442
0.61509113 0.66721302 0.53413878
0.27866274 0.85868291 0.46593290
position of ions in cartesian coordinates (Angst):
4.72472240 2.14304320 4.94488860
5.70359000 4.50641850 4.06332260
3.22837630 3.50059740 6.74890240
3.75018240 5.80088450 5.42221490
3.33316560 2.14873480 5.81629300
6.06648200 2.95302420 4.45833280
3.00667010 5.13085390 6.72095460
5.11877550 5.96942980 4.52532460
3.34131410 0.97470590 6.72287590
2.19075860 2.10343580 4.86224620
6.58907430 2.28506560 3.24181790
7.06102100 2.94652250 5.56768610
1.55843940 5.44324260 6.59358710
3.58974510 5.67153150 7.97911710
3.14971920 9.16174240 4.34145170
4.75128690 6.72698750 3.30084420
6.15091130 6.67213020 5.34138780
2.78662740 8.58682910 4.65932900
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1348
Maximum index for augmentation-charges 4063 (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) : 0.3742255E+03 (-0.1428223E+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 = 1068.72195879
-Hartree energ DENC = -2859.87091326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05968427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02034153
eigenvalues EBANDS = -267.43036563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.22552369 eV
energy without entropy = 374.20518216 energy(sigma->0) = 374.21874318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709075E+03 (-0.3582757E+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 = 1068.72195879
-Hartree energ DENC = -2859.87091326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05968427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145563
eigenvalues EBANDS = -638.31895920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31804421 eV
energy without entropy = 3.31658859 energy(sigma->0) = 3.31755900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000811E+03 (-0.9975263E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -2859.87091326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05968427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01428617
eigenvalues EBANDS = -738.41288802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76305405 eV
energy without entropy = -96.77734023 energy(sigma->0) = -96.76781611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4521892E+01 (-0.4511393E+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 = 1068.72195879
-Hartree energ DENC = -2859.87091326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05968427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01761994
eigenvalues EBANDS = -742.93811382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28494609 eV
energy without entropy = -101.30256603 energy(sigma->0) = -101.29081941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8855266E-01 (-0.8851495E-01)
number of electron 49.9999926 magnetization
augmentation part 2.7033406 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+01
rms(prec ) = 0.27766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -2859.87091326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05968427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01727774
eigenvalues EBANDS = -743.02632428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37349875 eV
energy without entropy = -101.39077649 energy(sigma->0) = -101.37925800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8690930E+01 (-0.3100318E+01)
number of electron 49.9999934 magnetization
augmentation part 2.1342608 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11910E+01
rms(prec ) = 0.13237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -2962.01278076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90927954
PAW double counting = 3159.81558330 -3098.21285749
entropy T*S EENTRO = 0.01780580
eigenvalues EBANDS = -637.55670936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68256899 eV
energy without entropy = -92.70037480 energy(sigma->0) = -92.68850426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8709518E+00 (-0.1721500E+00)
number of electron 49.9999935 magnetization
augmentation part 2.0483718 magnetization
Broyden mixing:
rms(total) = 0.47957E+00 rms(broyden)= 0.47951E+00
rms(prec ) = 0.58311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1136 1.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -2988.45430844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09779108
PAW double counting = 4880.50997297 -4819.03392818
entropy T*S EENTRO = 0.01560986
eigenvalues EBANDS = -612.30386450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81161722 eV
energy without entropy = -91.82722708 energy(sigma->0) = -91.81682051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759946E+00 (-0.5418270E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0669135 magnetization
Broyden mixing:
rms(total) = 0.16258E+00 rms(broyden)= 0.16257E+00
rms(prec ) = 0.22129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1950 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3004.05931858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40473663
PAW double counting = 5653.39648076 -5591.93373494
entropy T*S EENTRO = 0.01421388
eigenvalues EBANDS = -597.61511038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43562266 eV
energy without entropy = -91.44983654 energy(sigma->0) = -91.44036062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8082693E-01 (-0.1326925E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0693542 magnetization
Broyden mixing:
rms(total) = 0.42230E-01 rms(broyden)= 0.42209E-01
rms(prec ) = 0.84865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
2.4284 1.0979 1.0979 1.6753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3019.73912279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40811426
PAW double counting = 5955.52497736 -5894.11487955
entropy T*S EENTRO = 0.01419361
eigenvalues EBANDS = -582.80518860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35479573 eV
energy without entropy = -91.36898934 energy(sigma->0) = -91.35952693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8034910E-02 (-0.4434189E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0586216 magnetization
Broyden mixing:
rms(total) = 0.30107E-01 rms(broyden)= 0.30095E-01
rms(prec ) = 0.52909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
2.4723 2.4723 0.9462 1.1591 1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3029.51568420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79282227
PAW double counting = 5967.99802933 -5906.60337755
entropy T*S EENTRO = 0.01457073
eigenvalues EBANDS = -573.39023137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34676082 eV
energy without entropy = -91.36133154 energy(sigma->0) = -91.35161772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4374316E-02 (-0.1210186E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0656235 magnetization
Broyden mixing:
rms(total) = 0.13257E-01 rms(broyden)= 0.13249E-01
rms(prec ) = 0.29182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
2.7960 1.9250 1.9250 0.9491 1.1620 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3030.74737330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70635074
PAW double counting = 5891.84743578 -5830.40693653
entropy T*S EENTRO = 0.01450602
eigenvalues EBANDS = -572.12222783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35113513 eV
energy without entropy = -91.36564116 energy(sigma->0) = -91.35597047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3191974E-02 (-0.2804513E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0661347 magnetization
Broyden mixing:
rms(total) = 0.10716E-01 rms(broyden)= 0.10715E-01
rms(prec ) = 0.18957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7705
3.5618 2.5348 2.0273 1.1488 1.1488 0.9860 0.9860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3033.74338325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80360327
PAW double counting = 5906.57581601 -5845.13199933
entropy T*S EENTRO = 0.01447567
eigenvalues EBANDS = -569.22994946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35432711 eV
energy without entropy = -91.36880277 energy(sigma->0) = -91.35915233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3505032E-02 (-0.1339032E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0640189 magnetization
Broyden mixing:
rms(total) = 0.42659E-02 rms(broyden)= 0.42634E-02
rms(prec ) = 0.87839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
4.2972 2.5355 2.1654 1.4793 0.9486 1.0518 1.1657 1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3035.33028489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81783024
PAW double counting = 5905.99294682 -5844.54974694
entropy T*S EENTRO = 0.01452516
eigenvalues EBANDS = -567.66021250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35783214 eV
energy without entropy = -91.37235730 energy(sigma->0) = -91.36267386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3425872E-02 (-0.7155800E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0634503 magnetization
Broyden mixing:
rms(total) = 0.35481E-02 rms(broyden)= 0.35455E-02
rms(prec ) = 0.56852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8927
5.3906 2.6579 2.2690 1.4666 0.9256 1.0975 1.0975 1.0649 1.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3035.96510543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82365770
PAW double counting = 5911.95812185 -5850.51643400
entropy T*S EENTRO = 0.01456317
eigenvalues EBANDS = -567.03317129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36125801 eV
energy without entropy = -91.37582118 energy(sigma->0) = -91.36611240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1115966E-02 (-0.1229515E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0630843 magnetization
Broyden mixing:
rms(total) = 0.32540E-02 rms(broyden)= 0.32536E-02
rms(prec ) = 0.47017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
6.0868 2.7755 2.3322 1.9057 0.9592 0.9592 1.1155 1.1155 1.1889 1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3036.11079286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82677461
PAW double counting = 5912.86688815 -5851.42617978
entropy T*S EENTRO = 0.01454611
eigenvalues EBANDS = -566.89072020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36237398 eV
energy without entropy = -91.37692009 energy(sigma->0) = -91.36722268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1465615E-02 (-0.3347542E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0641760 magnetization
Broyden mixing:
rms(total) = 0.17564E-02 rms(broyden)= 0.17539E-02
rms(prec ) = 0.25435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0266
6.9317 3.2498 2.5479 1.9983 1.1568 1.1568 1.2399 0.9529 0.9529 1.0531
1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3035.99184969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81421540
PAW double counting = 5906.93870279 -5845.49537382
entropy T*S EENTRO = 0.01451952
eigenvalues EBANDS = -567.00116377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36383959 eV
energy without entropy = -91.37835911 energy(sigma->0) = -91.36867943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3953061E-03 (-0.5653124E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0642000 magnetization
Broyden mixing:
rms(total) = 0.11986E-02 rms(broyden)= 0.11983E-02
rms(prec ) = 0.15816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0200
7.0688 3.4821 2.6008 2.2435 1.6343 1.0725 1.0725 1.1237 1.1237 0.9087
0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3036.00337056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81423638
PAW double counting = 5907.96529535 -5846.52250281
entropy T*S EENTRO = 0.01453307
eigenvalues EBANDS = -566.98953631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36423490 eV
energy without entropy = -91.37876796 energy(sigma->0) = -91.36907925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2496245E-03 (-0.4160644E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0640915 magnetization
Broyden mixing:
rms(total) = 0.89328E-03 rms(broyden)= 0.89284E-03
rms(prec ) = 0.11048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0474
7.3475 4.1581 2.6131 2.4514 1.7853 0.9794 0.9794 1.1604 1.1604 1.0781
1.0781 0.9122 0.9122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3035.97217587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81279515
PAW double counting = 5907.55300615 -5846.11013110
entropy T*S EENTRO = 0.01453769
eigenvalues EBANDS = -567.01962652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36448452 eV
energy without entropy = -91.37902221 energy(sigma->0) = -91.36933042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6861649E-04 (-0.8099199E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0639279 magnetization
Broyden mixing:
rms(total) = 0.42883E-03 rms(broyden)= 0.42867E-03
rms(prec ) = 0.56918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0419
7.6022 4.3916 2.7242 2.4134 1.8862 1.0442 1.0442 1.1741 1.1741 1.1110
1.1110 0.9815 0.9815 0.9477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3035.98253036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81373849
PAW double counting = 5908.52268500 -5847.08021335
entropy T*S EENTRO = 0.01453772
eigenvalues EBANDS = -567.00988062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36455314 eV
energy without entropy = -91.37909086 energy(sigma->0) = -91.36939905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3087541E-04 (-0.6493015E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0638581 magnetization
Broyden mixing:
rms(total) = 0.17741E-03 rms(broyden)= 0.17696E-03
rms(prec ) = 0.25251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0430
7.8074 4.6043 2.6702 2.6702 1.8669 1.7367 1.0280 1.0280 1.1443 1.1443
1.1018 1.1018 0.9202 0.9202 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3035.98680502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81421550
PAW double counting = 5908.63723037 -5847.19483279
entropy T*S EENTRO = 0.01453357
eigenvalues EBANDS = -567.00603561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36458401 eV
energy without entropy = -91.37911758 energy(sigma->0) = -91.36942854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1687207E-04 (-0.3269105E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0638777 magnetization
Broyden mixing:
rms(total) = 0.25069E-03 rms(broyden)= 0.25064E-03
rms(prec ) = 0.31293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0499
7.9365 4.8442 2.8365 2.7295 2.1686 1.7405 1.0616 1.0616 1.1787 1.1787
0.9342 0.9342 1.0474 1.0474 1.0496 1.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3035.98053132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81386765
PAW double counting = 5908.58728169 -5847.14485204
entropy T*S EENTRO = 0.01453263
eigenvalues EBANDS = -567.01200947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36460089 eV
energy without entropy = -91.37913351 energy(sigma->0) = -91.36944509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3582539E-05 (-0.6592700E-07)
number of electron 49.9999936 magnetization
augmentation part 2.0638777 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72195879
-Hartree energ DENC = -3035.98095282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81389979
PAW double counting = 5908.60949913 -5847.16705227
entropy T*S EENTRO = 0.01453345
eigenvalues EBANDS = -567.01164173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36460447 eV
energy without entropy = -91.37913792 energy(sigma->0) = -91.36944895
--------------------------------------------------------------------------------------------------------
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 -79.7006 2 -79.7268 3 -79.7284 4 -79.7517 5 -93.1364
6 -93.1452 7 -93.1585 8 -93.1618 9 -39.6729 10 -39.6553
11 -39.6967 12 -39.6485 13 -39.6903 14 -39.6881 15 -40.4185
16 -39.6780 17 -39.6649 18 -40.4207
E-fermi : -5.7148 XC(G=0): -2.6025 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3302 2.00000
2 -23.8079 2.00000
3 -23.8011 2.00000
4 -23.2550 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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--------------------------------------------------------------------------------------------------------
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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-16.765 20.572 0.050 0.024 -0.003 -0.062 -0.030 0.004
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-0.019 0.024 0.012 -10.254 0.064 -0.016 12.666 -0.086
0.002 -0.003 -0.037 0.064 -10.350 0.049 -0.086 12.795
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0.023 -0.030 -0.016 12.666 -0.086 0.022 -15.566 0.116
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total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.137 0.064 -0.008 0.055 0.026 -0.003
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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 130.00511 1238.73180 -300.01708 -38.30122 -36.82389 -731.45725
Hartree 826.58290 1684.26891 525.12780 -33.80059 -23.52381 -472.40860
E(xc) -204.57150 -203.96143 -204.85401 0.05703 -0.07993 -0.65576
Local -1535.22493 -3479.77933 -815.43135 74.46049 57.16960 1178.40166
n-local 14.86690 13.90366 15.37048 -0.47221 0.22879 0.96665
augment 7.63361 6.97540 7.98311 0.00932 0.05283 0.78953
Kinetic 750.25036 729.50498 761.31808 -1.88840 2.97259 24.06415
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9244929 -2.8229533 -2.9699060 0.0644159 -0.0038221 -0.2996240
in kB -4.6855563 -4.5228718 -4.7583160 0.1032057 -0.0061237 -0.4800508
external PRESSURE = -4.6555814 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.183E+03 0.576E+02 0.357E+02 -.199E+03 -.652E+02 -.912E+00 0.159E+02 0.759E+01 0.798E-05 0.237E-03 0.269E-03
-.129E+03 -.446E+02 0.158E+03 0.134E+03 0.462E+02 -.175E+03 -.424E+01 -.159E+01 0.171E+02 0.144E-03 0.184E-03 -.416E-03
0.837E+02 0.566E+02 -.187E+03 -.813E+02 -.621E+02 0.206E+03 -.242E+01 0.555E+01 -.189E+02 -.657E-04 -.502E-04 0.561E-03
0.889E+02 -.159E+03 0.178E+02 -.101E+03 0.169E+03 -.262E+02 0.123E+02 -.995E+01 0.830E+01 -.566E-04 0.239E-03 0.234E-04
0.114E+03 0.138E+03 -.185E+02 -.117E+03 -.141E+03 0.183E+02 0.254E+01 0.241E+01 0.140E+00 -.716E-03 0.278E-03 0.754E-03
-.166E+03 0.807E+02 0.415E+02 0.169E+03 -.820E+02 -.415E+02 -.328E+01 0.136E+01 -.728E-01 0.566E-03 0.795E-03 -.350E-03
0.106E+03 -.909E+02 -.132E+03 -.107E+03 0.927E+02 0.134E+03 0.160E+01 -.181E+01 -.207E+01 0.163E-03 -.215E-03 -.419E-04
-.767E+02 -.154E+03 0.606E+02 0.782E+02 0.157E+03 -.612E+02 -.155E+01 -.299E+01 0.605E+00 -.825E-04 -.301E-03 -.247E-04
0.931E+01 0.408E+02 -.313E+02 -.928E+01 -.433E+02 0.333E+02 -.199E-01 0.256E+01 -.197E+01 -.551E-04 -.397E-04 0.689E-04
0.451E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.290E+02 0.242E+01 0.109E+00 0.203E+01 -.691E-04 0.166E-05 0.293E-04
-.289E+02 0.255E+02 0.401E+02 0.300E+02 -.270E+02 -.427E+02 -.113E+01 0.145E+01 0.265E+01 0.513E-04 0.730E-05 -.735E-04
-.453E+02 0.939E+01 -.281E+02 0.474E+02 -.940E+01 0.305E+02 -.211E+01 0.233E-01 -.234E+01 0.624E-04 0.407E-04 0.335E-04
0.506E+02 -.169E+02 -.906E+01 -.537E+02 0.176E+02 0.880E+01 0.310E+01 -.675E+00 0.280E+00 -.406E-05 -.727E-05 0.400E-04
-.659E+01 -.234E+02 -.488E+02 0.783E+01 0.246E+02 0.515E+02 -.124E+01 -.115E+01 -.269E+01 0.928E-05 0.108E-04 0.351E-04
-.142E+00 -.131E+02 0.179E+02 0.259E+01 0.169E+02 -.201E+02 -.244E+01 -.385E+01 0.215E+01 0.553E-05 -.506E-04 0.318E-04
0.294E+01 -.317E+02 0.431E+02 -.370E+01 0.333E+02 -.457E+02 0.809E+00 -.164E+01 0.265E+01 0.105E-04 0.134E-04 -.244E-04
-.388E+02 -.331E+02 -.182E+02 0.410E+02 0.345E+02 0.199E+02 -.218E+01 -.149E+01 -.172E+01 -.265E-04 0.676E-06 0.199E-05
0.223E+02 0.829E+01 -.177E+01 -.247E+02 -.122E+02 0.391E+01 0.245E+01 0.389E+01 -.213E+01 0.497E-04 0.130E-04 0.149E-04
-----------------------------------------------------------------------------------------------
-.374E+01 -.812E+01 -.117E+02 0.355E-14 0.426E-13 -.306E-13 0.373E+01 0.810E+01 0.117E+02 -.653E-05 0.116E-02 0.932E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72472 2.14304 4.94489 -0.006291 -0.029369 -0.011770
5.70359 4.50642 4.06332 0.010341 -0.001054 -0.005265
3.22838 3.50060 6.74890 -0.014625 0.024421 -0.004527
3.75018 5.80088 5.42221 0.062795 0.028592 -0.074983
3.33317 2.14873 5.81629 -0.002743 -0.012549 0.011204
6.06648 2.95302 4.45833 -0.016336 0.007310 0.005815
3.00667 5.13085 6.72095 -0.047707 -0.028597 0.082209
5.11878 5.96943 4.52532 -0.014757 0.041230 -0.003012
3.34131 0.97471 6.72288 0.003873 0.001200 0.025922
2.19076 2.10344 4.86225 -0.013927 0.007863 -0.002025
6.58907 2.28507 3.24182 0.000883 -0.006847 -0.017488
7.06102 2.94652 5.56769 0.017276 0.014830 0.002702
1.55844 5.44324 6.59359 -0.005902 -0.015315 0.019220
3.58975 5.67153 7.97912 -0.008284 -0.001750 -0.016097
3.14972 9.16174 4.34145 0.007146 0.020796 -0.024563
4.75129 6.72699 3.30084 0.046912 -0.030914 0.027749
6.15091 6.67213 5.34139 -0.009011 -0.008131 -0.023226
2.78663 8.58683 4.65933 -0.009645 -0.011714 0.008135
-----------------------------------------------------------------------------------
total drift: -0.015208 -0.017211 0.021265
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3646044689 eV
energy without entropy= -91.3791379170 energy(sigma->0) = -91.36944895
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.236 2.976 0.005 4.217
5 0.673 0.956 0.306 1.935
6 0.671 0.956 0.308 1.935
7 0.673 0.957 0.307 1.937
8 0.672 0.954 0.306 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 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 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.553
User time (sec): 157.789
System time (sec): 0.764
Elapsed time (sec): 158.687
Maximum memory used (kb): 891008.
Average memory used (kb): N/A
Minor page faults: 130150
Major page faults: 0
Voluntary context switches: 2688