./iterations/neb0_image02_iter70_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 2024.09.29 23:44:37
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 0.468 0.237 0.476- 5 1.64 6 1.64
2 0.543 0.475 0.374- 6 1.64 8 1.65
3 0.331 0.376 0.662- 5 1.64 7 1.64
4 0.281 0.635 0.600- 18 0.97 7 1.66
5 0.330 0.244 0.564- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.267 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.529 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.323 0.123 0.650- 5 1.49
10 0.213 0.252 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.48
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.497 0.737- 7 1.48
14 0.340 0.557 0.838- 7 1.49
15 0.387 0.678 0.357- 8 1.49
16 0.615 0.698 0.274- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.711 0.616- 4 0.97
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)
0.468345820 0.236552310 0.476119500
0.542972160 0.474687410 0.374494540
0.330972340 0.375512490 0.661927760
0.280741540 0.635355130 0.599630720
0.329682050 0.243855960 0.564005120
0.595612610 0.330674050 0.431644350
0.266690610 0.517156050 0.714761720
0.529443740 0.638753150 0.380175260
0.323220640 0.122610350 0.649636720
0.213365650 0.251638500 0.471602900
0.666308230 0.260234620 0.321695410
0.682656910 0.354467730 0.550284290
0.121339040 0.496524600 0.737013760
0.340038020 0.556812640 0.838445690
0.387233490 0.678187790 0.357084210
0.615405640 0.697847310 0.274069800
0.576970680 0.691108330 0.512430810
0.339086960 0.710539540 0.616035400
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)
0.46834582 0.23655231 0.47611950
0.54297216 0.47468741 0.37449454
0.33097234 0.37551249 0.66192776
0.28074154 0.63535513 0.59963072
0.32968205 0.24385596 0.56400512
0.59561261 0.33067405 0.43164435
0.26669061 0.51715605 0.71476172
0.52944374 0.63875315 0.38017526
0.32322064 0.12261035 0.64963672
0.21336565 0.25163850 0.47160290
0.66630823 0.26023462 0.32169541
0.68265691 0.35446773 0.55028429
0.12133904 0.49652460 0.73701376
0.34003802 0.55681264 0.83844569
0.38723349 0.67818779 0.35708421
0.61540564 0.69784731 0.27406980
0.57697068 0.69110833 0.51243081
0.33908696 0.71053954 0.61603540
position of ions in cartesian coordinates (Angst):
4.68345820 2.36552310 4.76119500
5.42972160 4.74687410 3.74494540
3.30972340 3.75512490 6.61927760
2.80741540 6.35355130 5.99630720
3.29682050 2.43855960 5.64005120
5.95612610 3.30674050 4.31644350
2.66690610 5.17156050 7.14761720
5.29443740 6.38753150 3.80175260
3.23220640 1.22610350 6.49636720
2.13365650 2.51638500 4.71602900
6.66308230 2.60234620 3.21695410
6.82656910 3.54467730 5.50284290
1.21339040 4.96524600 7.37013760
3.40038020 5.56812640 8.38445690
3.87233490 6.78187790 3.57084210
6.15405640 6.97847310 2.74069800
5.76970680 6.91108330 5.12430810
3.39086960 7.10539540 6.16035400
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4066 (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) : 0.3681265E+03 (-0.1429649E+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 = 909.78993076
-Hartree energ DENC = -2703.89745033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92247252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00325463
eigenvalues EBANDS = -270.41000226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.12651404 eV
energy without entropy = 368.12976868 energy(sigma->0) = 368.12759892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3634716E+03 (-0.3487596E+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 = 909.78993076
-Hartree energ DENC = -2703.89745033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92247252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00434172
eigenvalues EBANDS = -633.88921302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.65489964 eV
energy without entropy = 4.65055792 energy(sigma->0) = 4.65345240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003580E+03 (-0.1000244E+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 = 909.78993076
-Hartree energ DENC = -2703.89745033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92247252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01875352
eigenvalues EBANDS = -734.26159456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70307010 eV
energy without entropy = -95.72182362 energy(sigma->0) = -95.70932127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4475909E+01 (-0.4465772E+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 = 909.78993076
-Hartree energ DENC = -2703.89745033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92247252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02692619
eigenvalues EBANDS = -738.74567646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17897933 eV
energy without entropy = -100.20590552 energy(sigma->0) = -100.18795473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8677867E-01 (-0.8673582E-01)
number of electron 49.9999954 magnetization
augmentation part 2.6736640 magnetization
Broyden mixing:
rms(total) = 0.22232E+01 rms(broyden)= 0.22221E+01
rms(prec ) = 0.27337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2703.89745033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92247252
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02644911
eigenvalues EBANDS = -738.83197806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26575801 eV
energy without entropy = -100.29220712 energy(sigma->0) = -100.27457438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8613035E+01 (-0.3099441E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1123305 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11690E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2806.96839264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66544953
PAW double counting = 3105.33481405 -3043.75035495
entropy T*S EENTRO = 0.02042342
eigenvalues EBANDS = -632.37974463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65272327 eV
energy without entropy = -91.67314669 energy(sigma->0) = -91.65953108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8233869E+00 (-0.1826529E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0244310 magnetization
Broyden mixing:
rms(total) = 0.48338E+00 rms(broyden)= 0.48331E+00
rms(prec ) = 0.59110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
1.1395 1.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2833.36362461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75646336
PAW double counting = 4733.63558905 -4672.16805640
entropy T*S EENTRO = 0.01935530
eigenvalues EBANDS = -607.13414503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82933638 eV
energy without entropy = -90.84869167 energy(sigma->0) = -90.83578814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3877883E+00 (-0.5584657E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0474365 magnetization
Broyden mixing:
rms(total) = 0.16906E+00 rms(broyden)= 0.16905E+00
rms(prec ) = 0.23156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2041 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2848.49076989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99118403
PAW double counting = 5441.57136916 -5380.10652858
entropy T*S EENTRO = 0.01842042
eigenvalues EBANDS = -592.85030518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44154809 eV
energy without entropy = -90.45996851 energy(sigma->0) = -90.44768823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9064033E-01 (-0.1402133E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0508806 magnetization
Broyden mixing:
rms(total) = 0.43337E-01 rms(broyden)= 0.43314E-01
rms(prec ) = 0.87350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
2.3652 1.1081 1.1081 1.4590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2864.81889524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03207990
PAW double counting = 5750.64944855 -5689.24074810
entropy T*S EENTRO = 0.01825889
eigenvalues EBANDS = -577.41613373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35090777 eV
energy without entropy = -90.36916666 energy(sigma->0) = -90.35699407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6522260E-02 (-0.4655381E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0400140 magnetization
Broyden mixing:
rms(total) = 0.32009E-01 rms(broyden)= 0.31995E-01
rms(prec ) = 0.55177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
2.2870 2.2870 0.9079 1.1161 1.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2873.71708297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40057296
PAW double counting = 5783.93648166 -5722.54146533
entropy T*S EENTRO = 0.01794577
eigenvalues EBANDS = -568.86591954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34438551 eV
energy without entropy = -90.36233128 energy(sigma->0) = -90.35036743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3676147E-02 (-0.7145998E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0421306 magnetization
Broyden mixing:
rms(total) = 0.14784E-01 rms(broyden)= 0.14782E-01
rms(prec ) = 0.33530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
2.6994 1.9638 1.0502 1.1419 1.2265 1.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2875.01667384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36217893
PAW double counting = 5732.39103282 -5670.96329281
entropy T*S EENTRO = 0.01785972
eigenvalues EBANDS = -567.56424843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34806166 eV
energy without entropy = -90.36592138 energy(sigma->0) = -90.35401490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3402343E-02 (-0.7040398E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0463415 magnetization
Broyden mixing:
rms(total) = 0.12927E-01 rms(broyden)= 0.12917E-01
rms(prec ) = 0.23397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.7089 2.5882 0.9557 1.1414 1.1414 1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2877.47582433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43122375
PAW double counting = 5729.67004539 -5668.22882474
entropy T*S EENTRO = 0.01789205
eigenvalues EBANDS = -565.19105807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35146400 eV
energy without entropy = -90.36935605 energy(sigma->0) = -90.35742802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2794788E-02 (-0.1401486E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0455334 magnetization
Broyden mixing:
rms(total) = 0.79368E-02 rms(broyden)= 0.79358E-02
rms(prec ) = 0.15144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
3.4666 2.5239 2.1373 0.9318 1.0897 1.0897 1.0808 1.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2878.28801857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41153371
PAW double counting = 5709.48982592 -5648.04443215
entropy T*S EENTRO = 0.01779280
eigenvalues EBANDS = -564.36604245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35425879 eV
energy without entropy = -90.37205159 energy(sigma->0) = -90.36018972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3074900E-02 (-0.1330358E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0441420 magnetization
Broyden mixing:
rms(total) = 0.54807E-02 rms(broyden)= 0.54778E-02
rms(prec ) = 0.90169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
4.4157 2.4345 2.4345 1.1418 1.1418 1.0540 0.8874 1.0053 1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2879.81349159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45095763
PAW double counting = 5722.24388637 -5660.79941468
entropy T*S EENTRO = 0.01769068
eigenvalues EBANDS = -562.88204405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35733369 eV
energy without entropy = -90.37502437 energy(sigma->0) = -90.36323058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2426076E-02 (-0.4185099E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0431364 magnetization
Broyden mixing:
rms(total) = 0.41223E-02 rms(broyden)= 0.41210E-02
rms(prec ) = 0.61801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7926
5.2923 2.6985 2.2449 1.5396 1.0660 1.0660 1.0910 1.0910 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2880.33499840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46367452
PAW double counting = 5726.99734974 -5665.55618428
entropy T*S EENTRO = 0.01769763
eigenvalues EBANDS = -562.37238092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35975976 eV
energy without entropy = -90.37745739 energy(sigma->0) = -90.36565897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1381774E-02 (-0.5678698E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0448380 magnetization
Broyden mixing:
rms(total) = 0.30899E-02 rms(broyden)= 0.30866E-02
rms(prec ) = 0.43996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8761
5.8321 2.9301 2.6474 1.8141 1.0371 1.0371 1.1517 1.1517 1.2310 0.9204
0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2880.22709159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44699730
PAW double counting = 5720.50482301 -5659.05947953
entropy T*S EENTRO = 0.01770174
eigenvalues EBANDS = -562.46917441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36114154 eV
energy without entropy = -90.37884327 energy(sigma->0) = -90.36704212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.8602738E-03 (-0.1666909E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0448142 magnetization
Broyden mixing:
rms(total) = 0.16785E-02 rms(broyden)= 0.16779E-02
rms(prec ) = 0.22021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8631
6.4263 3.0695 2.5128 2.0708 1.0284 1.0284 1.1335 1.1335 1.1693 0.9442
0.9442 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2880.31915157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44852322
PAW double counting = 5723.29401620 -5661.84910591
entropy T*S EENTRO = 0.01767084
eigenvalues EBANDS = -562.37903655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36200181 eV
energy without entropy = -90.37967265 energy(sigma->0) = -90.36789209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1630068E-03 (-0.3405196E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0446593 magnetization
Broyden mixing:
rms(total) = 0.90673E-03 rms(broyden)= 0.90637E-03
rms(prec ) = 0.12667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9459
6.8552 3.6025 2.5347 2.4256 1.6339 1.0182 1.0182 1.1378 1.1378 1.0697
1.0697 0.8968 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2880.29295290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44695015
PAW double counting = 5723.22515045 -5661.78023159
entropy T*S EENTRO = 0.01767378
eigenvalues EBANDS = -562.40383666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36216482 eV
energy without entropy = -90.37983860 energy(sigma->0) = -90.36805608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.2043723E-03 (-0.3305739E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0443901 magnetization
Broyden mixing:
rms(total) = 0.39815E-03 rms(broyden)= 0.39757E-03
rms(prec ) = 0.57275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9318
7.3663 4.0296 2.6381 2.2838 1.6727 1.0127 1.0127 1.1030 1.1030 1.0678
1.0678 0.9632 0.8621 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2880.29210183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44712530
PAW double counting = 5724.37036817 -5662.92565516
entropy T*S EENTRO = 0.01766489
eigenvalues EBANDS = -562.40485251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36236919 eV
energy without entropy = -90.38003408 energy(sigma->0) = -90.36825749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3148846E-04 (-0.2656656E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0443484 magnetization
Broyden mixing:
rms(total) = 0.41553E-03 rms(broyden)= 0.41548E-03
rms(prec ) = 0.55214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9812
7.5526 4.1823 2.6285 2.2571 2.2571 1.0376 1.0376 1.2181 1.2181 1.2315
1.2315 1.0552 0.9489 0.9489 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2880.28826532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44708848
PAW double counting = 5724.36963320 -5662.92504237
entropy T*S EENTRO = 0.01766652
eigenvalues EBANDS = -562.40856315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36240068 eV
energy without entropy = -90.38006720 energy(sigma->0) = -90.36828952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.5558994E-04 (-0.8297175E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0443421 magnetization
Broyden mixing:
rms(total) = 0.22507E-03 rms(broyden)= 0.22493E-03
rms(prec ) = 0.29491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9791
7.7497 4.6289 2.6870 2.6870 2.2157 1.6305 1.0247 1.0247 1.1230 1.1230
1.0894 1.0894 0.9278 0.9278 0.8685 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2880.27856578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44688390
PAW double counting = 5723.67083514 -5662.22635754
entropy T*S EENTRO = 0.01767253
eigenvalues EBANDS = -562.41800646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36245627 eV
energy without entropy = -90.38012880 energy(sigma->0) = -90.36834711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.7105808E-05 (-0.3078478E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0443421 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.78993076
-Hartree energ DENC = -2880.26797836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44627340
PAW double counting = 5723.43357651 -5661.98895457
entropy T*S EENTRO = 0.01767006
eigenvalues EBANDS = -562.42813237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36246337 eV
energy without entropy = -90.38013344 energy(sigma->0) = -90.36835339
--------------------------------------------------------------------------------------------------------
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 -79.6549 2 -79.6218 3 -79.6848 4 -79.6697 5 -93.1226
6 -93.0636 7 -93.0313 8 -92.6925 9 -39.6896 10 -39.6571
11 -39.6322 12 -39.6018 13 -39.5853 14 -39.6917 15 -39.5658
16 -39.5808 17 -39.7153 18 -44.0783
E-fermi : -5.7483 XC(G=0): -2.6441 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2458 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.673 -16.753 -0.047 -0.021 0.006 0.060 0.026 -0.007
-16.753 20.556 0.060 0.027 -0.007 -0.076 -0.034 0.009
-0.047 0.060 -10.246 0.012 -0.037 12.656 -0.016 0.049
-0.021 0.027 0.012 -10.246 0.061 -0.016 12.656 -0.081
0.006 -0.007 -0.037 0.061 -10.336 0.049 -0.081 12.776
0.060 -0.076 12.656 -0.016 0.049 -15.552 0.021 -0.066
0.026 -0.034 -0.016 12.656 -0.081 0.021 -15.551 0.109
-0.007 0.009 0.049 -0.081 12.776 -0.066 0.109 -15.713
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.166 0.072 -0.020 0.067 0.029 -0.008
0.571 0.140 0.154 0.068 -0.019 0.031 0.013 -0.004
0.166 0.154 2.275 -0.024 0.074 0.285 -0.016 0.051
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0.029 0.013 -0.016 0.286 -0.084 -0.005 0.042 -0.023
-0.008 -0.004 0.051 -0.084 0.407 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.21495 1071.64811 -132.64534 -52.07688 -41.04590 -589.31969
Hartree 732.55849 1463.06932 684.65241 -58.39021 -29.98521 -434.88192
E(xc) -204.35399 -203.40024 -204.46789 0.10288 0.01984 -0.26019
Local -1289.05282 -3078.89954 -1147.77037 119.55612 72.63749 1016.13428
n-local 17.10049 16.36866 15.75704 0.35916 -0.38928 -0.24481
augment 7.56461 6.00693 8.23228 -0.66154 -0.05683 0.23195
Kinetic 754.97238 714.74676 766.01900 -8.59606 -1.36931 7.90662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8927421 -2.9269370 -2.6898193 0.2934650 -0.1892064 -0.4337592
in kB -4.6346858 -4.6894720 -4.3095676 0.4701829 -0.3031423 -0.6949592
external PRESSURE = -4.5445751 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
-----------------------------------------------------------------------------------------------
-.365E+02 0.190E+03 0.613E+02 0.389E+02 -.209E+03 -.699E+02 -.241E+01 0.194E+02 0.859E+01 -.363E-04 -.565E-03 0.244E-03
-.524E+02 -.430E+02 0.135E+03 0.446E+02 0.391E+02 -.148E+03 0.771E+01 0.402E+01 0.129E+02 0.504E-03 0.431E-03 -.954E-04
0.197E+02 0.529E+02 -.139E+03 -.708E+01 -.547E+02 0.148E+03 -.126E+02 0.192E+01 -.917E+01 -.376E-03 -.294E-03 0.360E-04
0.103E+03 -.141E+03 0.415E+02 -.125E+03 0.133E+03 -.707E+02 0.223E+02 0.811E+01 0.293E+02 -.949E-03 0.177E-03 -.406E-03
0.115E+03 0.135E+03 -.546E+01 -.118E+03 -.137E+03 0.526E+01 0.283E+01 0.213E+01 0.220E+00 -.648E-03 -.837E-03 -.376E-04
-.166E+03 0.631E+02 0.246E+02 0.169E+03 -.637E+02 -.242E+02 -.349E+01 0.601E+00 -.401E+00 0.778E-03 -.297E-03 0.565E-04
0.835E+02 -.379E+02 -.149E+03 -.853E+02 0.395E+02 0.152E+03 0.179E+01 -.156E+01 -.291E+01 -.441E-03 0.131E-02 -.349E-03
-.290E+02 -.144E+03 0.464E+02 0.288E+02 0.148E+03 -.468E+02 0.146E+00 -.370E+01 0.366E+00 -.214E-04 0.755E-03 0.165E-04
0.111E+02 0.424E+02 -.267E+02 -.112E+02 -.450E+02 0.285E+02 0.139E+00 0.258E+01 -.185E+01 -.691E-04 -.932E-04 -.522E-05
0.448E+02 0.138E+02 0.277E+02 -.473E+02 -.136E+02 -.297E+02 0.248E+01 -.168E+00 0.197E+01 -.509E-04 -.692E-04 0.550E-04
-.333E+02 0.256E+02 0.348E+02 0.349E+02 -.272E+02 -.372E+02 -.152E+01 0.151E+01 0.239E+01 0.762E-04 -.855E-04 -.245E-04
-.430E+02 0.151E+01 -.309E+02 0.449E+02 -.103E+01 0.334E+02 -.183E+01 -.503E+00 -.251E+01 0.102E-03 -.287E-04 0.349E-04
0.486E+02 0.881E+00 -.205E+02 -.517E+02 -.132E+01 0.210E+02 0.313E+01 0.425E+00 -.469E+00 -.349E-04 0.353E-04 -.818E-05
-.118E+02 -.152E+02 -.467E+02 0.133E+02 0.160E+02 0.493E+02 -.154E+01 -.814E+00 -.261E+01 -.170E-04 0.705E-04 0.526E-04
0.282E+02 -.254E+02 0.243E+02 -.311E+02 0.262E+02 -.248E+02 0.301E+01 -.794E+00 0.456E+00 0.288E-04 0.892E-04 0.399E-04
-.245E+02 -.256E+02 0.308E+02 0.263E+02 0.269E+02 -.330E+02 -.180E+01 -.124E+01 0.223E+01 -.164E-04 0.801E-04 0.151E-04
-.249E+02 -.288E+02 -.243E+02 0.259E+02 0.298E+02 0.269E+02 -.101E+01 -.106E+01 -.264E+01 -.257E-04 0.802E-04 -.362E-04
-.448E+02 -.880E+02 -.190E+02 0.499E+02 0.947E+02 0.203E+02 -.502E+01 -.669E+01 -.122E+01 -.521E-03 -.525E-03 -.148E-03
-----------------------------------------------------------------------------------------------
-.123E+02 -.242E+02 -.346E+02 0.568E-13 0.568E-13 0.178E-13 0.123E+02 0.242E+02 0.346E+02 -.172E-02 0.232E-03 -.560E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68346 2.36552 4.76120 -0.045597 -0.016870 0.032204
5.42972 4.74687 3.74495 -0.023444 0.062691 -0.020653
3.30972 3.75512 6.61928 0.049607 0.048943 0.035638
2.80742 6.35355 5.99631 -0.183106 -0.168982 0.079794
3.29682 2.43856 5.64005 -0.004703 0.036883 0.027203
5.95613 3.30674 4.31644 -0.015334 0.075416 -0.014623
2.66691 5.17156 7.14762 -0.035432 0.022178 -0.020227
5.29444 6.38753 3.80175 -0.049507 0.010425 -0.074954
3.23221 1.22610 6.49637 0.017353 -0.045408 -0.005609
2.13366 2.51638 4.71603 -0.013693 -0.015925 -0.042485
6.66308 2.60235 3.21695 0.012400 -0.032235 0.030707
6.82657 3.54468 5.50284 0.035078 -0.021457 -0.006646
1.21339 4.96525 7.37014 -0.024998 -0.016917 0.042500
3.40038 5.56813 8.38446 -0.028061 -0.016269 -0.022882
3.87233 6.78188 3.57084 0.148360 -0.017507 -0.022369
6.15406 6.97847 2.74070 0.060808 0.019099 -0.059776
5.76971 6.91108 5.12431 -0.059631 -0.023017 -0.005496
3.39087 7.10540 6.16035 0.159900 0.098953 0.047676
-----------------------------------------------------------------------------------
total drift: -0.009487 -0.026190 0.000005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3624633737 eV
energy without entropy= -90.3801334351 energy(sigma->0) = -90.36835339
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.214
2 1.232 2.980 0.005 4.216
3 1.234 2.979 0.004 4.218
4 1.244 2.950 0.010 4.205
5 0.671 0.958 0.307 1.937
6 0.671 0.958 0.309 1.939
7 0.673 0.960 0.300 1.933
8 0.686 0.976 0.204 1.866
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 158.557
User time (sec): 157.677
System time (sec): 0.880
Elapsed time (sec): 158.746
Maximum memory used (kb): 891392.
Average memory used (kb): N/A
Minor page faults: 156959
Major page faults: 0
Voluntary context switches: 3155