./iterations/neb0_image05_iter282_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 09:40:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.277 0.493- 6 1.62 5 1.64
2 0.610 0.504 0.529- 6 1.64 8 1.66
3 0.248 0.365 0.622- 5 1.63 7 1.65
4 0.174 0.609 0.519- 18 0.97 7 1.66
5 0.325 0.236 0.557- 9 1.48 10 1.50 3 1.63 1 1.64
6 0.615 0.349 0.475- 12 1.49 11 1.49 1 1.62 2 1.64
7 0.230 0.526 0.651- 13 1.47 14 1.50 3 1.65 4 1.66
8 0.581 0.655 0.465- 17 1.48 15 1.49 16 1.49 2 1.66
9 0.344 0.141 0.669- 5 1.48
10 0.243 0.178 0.447- 5 1.50
11 0.646 0.350 0.330- 6 1.49
12 0.715 0.277 0.558- 6 1.49
13 0.127 0.550 0.752- 7 1.47
14 0.364 0.571 0.702- 7 1.50
15 0.545 0.745 0.577- 8 1.49
16 0.468 0.649 0.368- 8 1.49
17 0.700 0.701 0.390- 8 1.48
18 0.204 0.590 0.428- 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)
0.471078910 0.276814190 0.492712890
0.609935010 0.504223770 0.528744660
0.248014930 0.364893420 0.621695550
0.173569610 0.608785980 0.518561730
0.325369230 0.236381800 0.557223300
0.615098140 0.349265230 0.475365930
0.230371090 0.526047140 0.650538490
0.581140300 0.654591720 0.465104520
0.344434820 0.141103360 0.668717850
0.242922470 0.177701500 0.447133020
0.645728050 0.350045370 0.329785220
0.715198170 0.276792060 0.558141590
0.126790900 0.549853350 0.752435140
0.364327600 0.570698100 0.702124110
0.544954540 0.745447860 0.576998240
0.467621260 0.648892180 0.368001630
0.699953720 0.701219290 0.389826920
0.203577280 0.589761840 0.427947420
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)
0.47107891 0.27681419 0.49271289
0.60993501 0.50422377 0.52874466
0.24801493 0.36489342 0.62169555
0.17356961 0.60878598 0.51856173
0.32536923 0.23638180 0.55722330
0.61509814 0.34926523 0.47536593
0.23037109 0.52604714 0.65053849
0.58114030 0.65459172 0.46510452
0.34443482 0.14110336 0.66871785
0.24292247 0.17770150 0.44713302
0.64572805 0.35004537 0.32978522
0.71519817 0.27679206 0.55814159
0.12679090 0.54985335 0.75243514
0.36432760 0.57069810 0.70212411
0.54495454 0.74544786 0.57699824
0.46762126 0.64889218 0.36800163
0.69995372 0.70121929 0.38982692
0.20357728 0.58976184 0.42794742
position of ions in cartesian coordinates (Angst):
4.71078910 2.76814190 4.92712890
6.09935010 5.04223770 5.28744660
2.48014930 3.64893420 6.21695550
1.73569610 6.08785980 5.18561730
3.25369230 2.36381800 5.57223300
6.15098140 3.49265230 4.75365930
2.30371090 5.26047140 6.50538490
5.81140300 6.54591720 4.65104520
3.44434820 1.41103360 6.68717850
2.42922470 1.77701500 4.47133020
6.45728050 3.50045370 3.29785220
7.15198170 2.76792060 5.58141590
1.26790900 5.49853350 7.52435140
3.64327600 5.70698100 7.02124110
5.44954540 7.45447860 5.76998240
4.67621260 6.48892180 3.68001630
6.99953720 7.01219290 3.89826920
2.03577280 5.89761840 4.27947420
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4060 (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) : 0.3680634E+03 (-0.1431274E+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 = 895.51214703
-Hartree energ DENC = -2689.50296392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90250699
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01641811
eigenvalues EBANDS = -270.55670546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.06338452 eV
energy without entropy = 368.07980262 energy(sigma->0) = 368.06885722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3638899E+03 (-0.3508215E+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 = 895.51214703
-Hartree energ DENC = -2689.50296392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90250699
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00959926
eigenvalues EBANDS = -634.47263016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.17347718 eV
energy without entropy = 4.16387792 energy(sigma->0) = 4.17027743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9942915E+02 (-0.9908031E+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 = 895.51214703
-Hartree energ DENC = -2689.50296392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90250699
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02446225
eigenvalues EBANDS = -733.91664217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.25567183 eV
energy without entropy = -95.28013408 energy(sigma->0) = -95.26382592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4910043E+01 (-0.4897295E+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 = 895.51214703
-Hartree energ DENC = -2689.50296392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90250699
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02652053
eigenvalues EBANDS = -738.82874328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16571466 eV
energy without entropy = -100.19223519 energy(sigma->0) = -100.17455484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9874693E-01 (-0.9870306E-01)
number of electron 50.0000044 magnetization
augmentation part 2.6737452 magnetization
Broyden mixing:
rms(total) = 0.22277E+01 rms(broyden)= 0.22266E+01
rms(prec ) = 0.27388E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2689.50296392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90250699
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02632016
eigenvalues EBANDS = -738.92728984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26446160 eV
energy without entropy = -100.29078176 energy(sigma->0) = -100.27323498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8671474E+01 (-0.3100628E+01)
number of electron 50.0000038 magnetization
augmentation part 2.1093811 magnetization
Broyden mixing:
rms(total) = 0.11764E+01 rms(broyden)= 0.11760E+01
rms(prec ) = 0.13104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2792.51326789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67355252
PAW double counting = 3111.95897309 -3050.37910305
entropy T*S EENTRO = 0.02496551
eigenvalues EBANDS = -632.50540619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59298777 eV
energy without entropy = -91.61795328 energy(sigma->0) = -91.60130960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8220647E+00 (-0.1794383E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0248887 magnetization
Broyden mixing:
rms(total) = 0.48456E+00 rms(broyden)= 0.48448E+00
rms(prec ) = 0.59270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
1.1213 1.3919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2818.36612234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74583280
PAW double counting = 4745.14506201 -4683.67715455
entropy T*S EENTRO = 0.02615590
eigenvalues EBANDS = -607.79199509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77092304 eV
energy without entropy = -90.79707894 energy(sigma->0) = -90.77964168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3859556E+00 (-0.5286928E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0457671 magnetization
Broyden mixing:
rms(total) = 0.17696E+00 rms(broyden)= 0.17693E+00
rms(prec ) = 0.23891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
2.1645 1.0800 1.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2833.60314604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98916498
PAW double counting = 5462.12264396 -5400.66245153
entropy T*S EENTRO = 0.02392786
eigenvalues EBANDS = -593.40240490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38496744 eV
energy without entropy = -90.40889530 energy(sigma->0) = -90.39294339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8536964E-01 (-0.1413818E-01)
number of electron 50.0000037 magnetization
augmentation part 2.0521606 magnetization
Broyden mixing:
rms(total) = 0.52344E-01 rms(broyden)= 0.52290E-01
rms(prec ) = 0.10053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
2.2676 1.1295 1.1295 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2848.45204241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95369068
PAW double counting = 5783.96751125 -5722.56168526
entropy T*S EENTRO = 0.02561576
eigenvalues EBANDS = -579.37998605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29959780 eV
energy without entropy = -90.32521356 energy(sigma->0) = -90.30813639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1089445E-01 (-0.2699081E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0450812 magnetization
Broyden mixing:
rms(total) = 0.32423E-01 rms(broyden)= 0.32405E-01
rms(prec ) = 0.67031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
2.1914 1.8932 1.0583 1.0583 0.7517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2853.99951166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21265299
PAW double counting = 5819.11192114 -5757.72209196
entropy T*S EENTRO = 0.02410811
eigenvalues EBANDS = -574.06308019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28870335 eV
energy without entropy = -90.31281146 energy(sigma->0) = -90.29673939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1019931E-02 (-0.1144735E-02)
number of electron 50.0000037 magnetization
augmentation part 2.0404976 magnetization
Broyden mixing:
rms(total) = 0.19762E-01 rms(broyden)= 0.19755E-01
rms(prec ) = 0.43066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
2.3801 2.3801 1.1123 1.1123 0.8409 0.8409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2858.87386689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35430465
PAW double counting = 5793.41345707 -5732.00735879
entropy T*S EENTRO = 0.02400782
eigenvalues EBANDS = -569.34756538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28972328 eV
energy without entropy = -90.31373111 energy(sigma->0) = -90.29772589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2903675E-02 (-0.3915376E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0440858 magnetization
Broyden mixing:
rms(total) = 0.11162E-01 rms(broyden)= 0.11151E-01
rms(prec ) = 0.26915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
2.5056 2.5056 1.1606 1.1606 1.0151 0.7954 0.7954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2861.19279419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38844612
PAW double counting = 5760.59352113 -5699.16417469
entropy T*S EENTRO = 0.02427470
eigenvalues EBANDS = -567.08919826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29262696 eV
energy without entropy = -90.31690166 energy(sigma->0) = -90.30071852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2813807E-02 (-0.1153894E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0445903 magnetization
Broyden mixing:
rms(total) = 0.98692E-02 rms(broyden)= 0.98650E-02
rms(prec ) = 0.19830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
3.0181 2.4608 1.5018 1.1265 1.1265 1.0011 0.7918 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2862.75573588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41920226
PAW double counting = 5753.88446105 -5692.44865424
entropy T*S EENTRO = 0.02406602
eigenvalues EBANDS = -565.56607820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29544076 eV
energy without entropy = -90.31950678 energy(sigma->0) = -90.30346277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 689
total energy-change (2. order) :-0.3929163E-02 (-0.1747670E-03)
number of electron 50.0000037 magnetization
augmentation part 2.0429005 magnetization
Broyden mixing:
rms(total) = 0.52410E-02 rms(broyden)= 0.52328E-02
rms(prec ) = 0.11193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
3.9354 2.5507 2.0419 1.1077 1.1077 0.9605 0.9605 0.7673 0.7673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2864.53742969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45501902
PAW double counting = 5757.24705098 -5695.81143076
entropy T*S EENTRO = 0.02421401
eigenvalues EBANDS = -563.82409171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29936993 eV
energy without entropy = -90.32358394 energy(sigma->0) = -90.30744126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2597286E-02 (-0.4913399E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0426859 magnetization
Broyden mixing:
rms(total) = 0.42267E-02 rms(broyden)= 0.42227E-02
rms(prec ) = 0.74271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
4.7650 2.5105 2.4552 1.0554 1.0554 1.1674 1.1674 1.0086 0.7532 0.7532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2865.11328022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45290768
PAW double counting = 5756.34874903 -5694.91108113
entropy T*S EENTRO = 0.02409684
eigenvalues EBANDS = -563.25065765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30196721 eV
energy without entropy = -90.32606405 energy(sigma->0) = -90.30999949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.2599800E-02 (-0.5008906E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0430847 magnetization
Broyden mixing:
rms(total) = 0.25024E-02 rms(broyden)= 0.24994E-02
rms(prec ) = 0.42138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
6.0604 2.7535 2.2465 1.7762 1.0340 1.0340 1.0775 1.0775 0.9426 0.7463
0.7463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2865.39896071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45247455
PAW double counting = 5759.10695229 -5697.67029801
entropy T*S EENTRO = 0.02417482
eigenvalues EBANDS = -562.96620819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30456701 eV
energy without entropy = -90.32874183 energy(sigma->0) = -90.31262529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1012307E-02 (-0.1424580E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0433973 magnetization
Broyden mixing:
rms(total) = 0.20511E-02 rms(broyden)= 0.20499E-02
rms(prec ) = 0.30913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
6.4353 2.9545 2.4695 1.9031 1.0841 1.0841 1.1980 1.1980 1.1229 0.9259
0.7435 0.7435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2865.29338657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44098100
PAW double counting = 5755.68872912 -5694.25101957
entropy T*S EENTRO = 0.02412540
eigenvalues EBANDS = -563.06230692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30557932 eV
energy without entropy = -90.32970472 energy(sigma->0) = -90.31362112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.6990224E-03 (-0.1339759E-04)
number of electron 50.0000037 magnetization
augmentation part 2.0434753 magnetization
Broyden mixing:
rms(total) = 0.86979E-03 rms(broyden)= 0.86834E-03
rms(prec ) = 0.13152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8894
7.0494 3.5093 2.5703 2.0132 1.6562 1.0730 1.0730 1.1401 1.1401 0.9261
0.9261 0.7425 0.7425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2865.31742395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44036392
PAW double counting = 5758.03922458 -5696.60152004
entropy T*S EENTRO = 0.02413513
eigenvalues EBANDS = -563.03835621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30627834 eV
energy without entropy = -90.33041347 energy(sigma->0) = -90.31432338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2019392E-03 (-0.4303249E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0431924 magnetization
Broyden mixing:
rms(total) = 0.93480E-03 rms(broyden)= 0.93419E-03
rms(prec ) = 0.12123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8772
7.3841 3.7995 2.5730 2.3222 1.4582 1.0772 1.0772 1.1223 1.1223 0.9790
0.9790 0.8976 0.7443 0.7443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2865.33872045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44168377
PAW double counting = 5758.59493678 -5697.15789871
entropy T*S EENTRO = 0.02412693
eigenvalues EBANDS = -563.01790684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30648028 eV
energy without entropy = -90.33060721 energy(sigma->0) = -90.31452259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5197148E-04 (-0.5052046E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0431671 magnetization
Broyden mixing:
rms(total) = 0.54961E-03 rms(broyden)= 0.54956E-03
rms(prec ) = 0.73791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9358
7.6616 4.1801 2.5013 2.5013 1.5958 1.5958 1.1315 1.1315 1.1814 1.1814
0.7426 0.7426 0.9532 0.9532 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2865.32174205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44073016
PAW double counting = 5758.10805326 -5696.67079474
entropy T*S EENTRO = 0.02412916
eigenvalues EBANDS = -563.03420627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30653225 eV
energy without entropy = -90.33066141 energy(sigma->0) = -90.31457530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 494
total energy-change (2. order) :-0.5832561E-04 (-0.2363819E-05)
number of electron 50.0000037 magnetization
augmentation part 2.0432949 magnetization
Broyden mixing:
rms(total) = 0.55568E-03 rms(broyden)= 0.55491E-03
rms(prec ) = 0.71782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9111
7.8465 4.4482 2.6482 2.6482 1.7641 1.4544 1.1343 1.1343 1.1415 1.1415
0.9593 0.9593 0.7430 0.7430 0.9626 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2865.30209258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43988539
PAW double counting = 5757.26600518 -5695.82845359
entropy T*S EENTRO = 0.02413255
eigenvalues EBANDS = -563.05336576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30659058 eV
energy without entropy = -90.33072313 energy(sigma->0) = -90.31463476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6365950E-05 (-0.2605980E-06)
number of electron 50.0000037 magnetization
augmentation part 2.0432949 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.51214703
-Hartree energ DENC = -2865.31297354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44057548
PAW double counting = 5757.46879426 -5696.03140242
entropy T*S EENTRO = 0.02413088
eigenvalues EBANDS = -563.04301984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30659694 eV
energy without entropy = -90.33072782 energy(sigma->0) = -90.31464057
--------------------------------------------------------------------------------------------------------
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 -79.7960 2 -79.6457 3 -79.6706 4 -79.5601 5 -93.1548
6 -93.0896 7 -92.9442 8 -92.7754 9 -39.6642 10 -39.6723
11 -39.6809 12 -39.6793 13 -39.5594 14 -39.3896 15 -39.7964
16 -39.7590 17 -39.7790 18 -43.8841
E-fermi : -5.7676 XC(G=0): -2.6390 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2158 2.00000
2 -23.9797 2.00000
3 -23.6387 2.00000
4 -23.3748 2.00000
5 -14.1471 2.00000
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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
13.699 -16.787 -0.017 -0.022 -0.002 0.022 0.028 0.003
-16.787 20.600 0.022 0.029 0.003 -0.028 -0.036 -0.004
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0.003 -0.004 0.074 -0.055 12.842 -0.099 0.075 -15.803
total augmentation occupancy for first ion, spin component: 1
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0.004 0.001 0.077 -0.056 0.443 0.022 -0.016 0.086
------------------------ 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 753.01462 862.63393 -720.13835 -64.87846 -31.61644 -298.41097
Hartree 1424.82295 1329.61796 110.89010 -31.95980 -29.13949 -202.94380
E(xc) -204.28723 -203.67555 -204.32124 -0.08000 0.03749 -0.25119
Local -2764.70991 -2753.44116 31.37098 91.90886 63.84597 489.05641
n-local 16.29294 15.55504 17.96271 -0.71651 -0.11452 -0.00920
augment 7.81656 7.06812 6.85321 0.32684 -0.20908 0.57937
Kinetic 757.18740 732.65054 746.11537 5.85951 -2.74065 11.19195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3296108 -2.0580596 -3.7341687 0.4604381 0.0632847 -0.7874327
in kB -3.7324496 -3.2973764 -5.9828005 0.7377035 0.1013933 -1.2616067
external PRESSURE = -4.3375422 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
-----------------------------------------------------------------------------------------------
-.339E+02 0.141E+03 0.775E+02 0.329E+02 -.148E+03 -.866E+02 0.387E+00 0.684E+01 0.926E+01 -.390E-03 -.343E-03 -.421E-03
-.114E+03 -.679E+02 -.755E+02 0.118E+03 0.694E+02 0.984E+02 -.476E+01 -.124E+01 -.229E+02 -.725E-03 0.431E-03 -.532E-03
0.120E+03 0.752E+02 -.100E+03 -.132E+03 -.807E+02 0.108E+03 0.117E+02 0.568E+01 -.802E+01 -.421E-03 0.103E-02 0.109E-02
0.123E+03 -.152E+03 0.637E+02 -.148E+03 0.175E+03 -.516E+02 0.249E+02 -.239E+02 -.122E+02 0.552E-03 -.137E-02 0.117E-02
0.630E+02 0.163E+03 -.225E+01 -.646E+02 -.166E+03 0.324E+01 0.166E+01 0.326E+01 -.107E+01 0.826E-03 0.886E-03 0.806E-04
-.143E+03 0.796E+02 0.613E+02 0.146E+03 -.804E+02 -.627E+02 -.216E+01 0.945E+00 0.138E+01 -.123E-02 -.235E-02 -.608E-03
0.243E+02 -.776E+02 -.135E+03 -.239E+02 0.794E+02 0.138E+03 -.171E+00 -.174E+01 -.319E+01 0.489E-03 -.677E-03 0.943E-03
-.218E+02 -.144E+03 0.544E+02 0.213E+02 0.147E+03 -.561E+02 0.447E+00 -.294E+01 0.167E+01 -.700E-03 0.191E-02 -.861E-03
0.377E+00 0.399E+02 -.353E+02 0.113E+00 -.422E+02 0.378E+02 -.392E+00 0.206E+01 -.245E+01 0.417E-04 -.728E-04 0.206E-03
0.289E+02 0.306E+02 0.326E+02 -.306E+02 -.317E+02 -.349E+02 0.173E+01 0.125E+01 0.230E+01 0.631E-04 0.691E-06 -.793E-04
-.212E+02 0.935E+01 0.500E+02 0.219E+02 -.941E+01 -.531E+02 -.631E+00 -.996E-02 0.310E+01 -.526E-04 -.824E-04 -.250E-03
-.382E+02 0.281E+02 -.195E+02 0.403E+02 -.297E+02 0.212E+02 -.214E+01 0.155E+01 -.179E+01 0.449E-04 -.103E-03 0.120E-03
0.307E+02 -.128E+02 -.425E+02 -.332E+02 0.133E+02 0.449E+02 0.232E+01 -.557E+00 -.226E+01 0.111E-03 -.533E-04 0.545E-04
-.226E+02 -.241E+02 -.365E+02 0.252E+02 0.251E+02 0.374E+02 -.273E+01 -.868E+00 -.110E+01 -.138E-03 -.192E-04 0.123E-03
-.612E+00 -.357E+02 -.240E+02 -.106E+00 0.377E+02 0.264E+02 0.798E+00 -.192E+01 -.240E+01 -.171E-03 0.133E-03 0.813E-04
0.167E+02 -.180E+02 0.370E+02 -.191E+02 0.179E+02 -.390E+02 0.228E+01 0.752E-01 0.199E+01 -.939E-04 0.825E-04 -.999E-04
-.293E+02 -.242E+02 0.248E+02 0.320E+02 0.253E+02 -.264E+02 -.254E+01 -.986E+00 0.163E+01 -.553E-04 0.669E-04 -.146E-03
-.109E+02 0.560E+00 0.977E+02 0.133E+02 -.195E+01 -.105E+03 -.234E+01 0.143E+01 0.773E+01 0.241E-03 -.188E-03 -.417E-03
-----------------------------------------------------------------------------------------------
-.285E+02 0.111E+02 0.283E+02 -.924E-13 0.329E-13 -.568E-13 0.285E+02 -.111E+02 -.283E+02 -.161E-02 -.710E-03 0.461E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71079 2.76814 4.92713 -0.638221 -0.252312 0.103646
6.09935 5.04224 5.28745 -0.003804 0.209822 -0.016044
2.48015 3.64893 6.21696 -0.177866 0.136534 -0.123502
1.73570 6.08786 5.18562 0.102714 -0.134768 0.000700
3.25369 2.36382 5.57223 0.041920 -0.050544 -0.072192
6.15098 3.49265 4.75366 0.344610 0.075016 0.002408
2.30371 5.26047 6.50538 0.211856 0.056511 -0.131751
5.81140 6.54592 4.65105 -0.127388 -0.133387 0.037341
3.44435 1.41103 6.68718 0.099338 -0.184879 0.044902
2.42922 1.77701 4.47133 0.064082 0.089407 0.086153
6.45728 3.50045 3.29785 0.105318 -0.065120 -0.042331
7.15198 2.76792 5.58142 0.032764 0.003740 -0.068538
1.26791 5.49853 7.52435 -0.159604 -0.061701 0.143086
3.64328 5.70698 7.02124 -0.169221 0.119028 -0.233764
5.44955 7.45448 5.76998 0.081587 0.060039 -0.008114
4.67621 6.48892 3.68002 -0.080225 -0.027204 0.001511
6.99954 7.01219 3.89827 0.174719 0.115586 0.007840
2.03577 5.89762 4.27947 0.097419 0.044231 0.268648
-----------------------------------------------------------------------------------
total drift: -0.015026 0.012376 -0.013513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3065969432 eV
energy without entropy= -90.3307278209 energy(sigma->0) = -90.31464057
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.989 0.004 4.226
2 1.238 2.965 0.006 4.208
3 1.234 2.980 0.005 4.218
4 1.243 2.945 0.010 4.198
5 0.670 0.956 0.312 1.938
6 0.673 0.968 0.319 1.961
7 0.673 0.954 0.298 1.926
8 0.690 0.981 0.200 1.870
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
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): 159.975
User time (sec): 159.095
System time (sec): 0.880
Elapsed time (sec): 160.237
Maximum memory used (kb): 893924.
Average memory used (kb): N/A
Minor page faults: 178105
Major page faults: 0
Voluntary context switches: 4856