./iterations/neb0_image08_iter66_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 23:33:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.488- 5 1.64 6 1.64
2 0.556 0.458 0.402- 6 1.64 8 1.64
3 0.331 0.355 0.674- 7 1.64 5 1.65
4 0.366 0.587 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.298 0.516 0.675- 13 1.48 14 1.49 4 1.64 3 1.64
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.331 0.102 0.666- 5 1.48
10 0.218 0.225 0.486- 5 1.49
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.318 0.558- 6 1.49
13 0.152 0.538 0.665- 7 1.48
14 0.356 0.574 0.799- 7 1.49
15 0.333 0.837 0.415- 18 0.75
16 0.474 0.684 0.332- 8 1.48
17 0.606 0.670 0.540- 8 1.49
18 0.319 0.818 0.487- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471740770 0.216546130 0.488187360
0.556355510 0.458479080 0.401917930
0.331240780 0.354833670 0.674251280
0.366463040 0.586687540 0.544001690
0.334309340 0.221014430 0.577944520
0.601832670 0.306765220 0.443796470
0.298038930 0.515613030 0.674816270
0.503241140 0.604711120 0.453937440
0.331418030 0.101958080 0.666368900
0.217604550 0.224778150 0.485711800
0.662735160 0.243623570 0.324290020
0.696429720 0.317635640 0.558161100
0.151547440 0.537830380 0.664940800
0.355516010 0.573748020 0.798941540
0.333214710 0.836892480 0.415387820
0.473751730 0.683573800 0.332308610
0.606049350 0.670281310 0.539563230
0.318597260 0.817546320 0.486531210
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)
0.47174077 0.21654613 0.48818736
0.55635551 0.45847908 0.40191793
0.33124078 0.35483367 0.67425128
0.36646304 0.58668754 0.54400169
0.33430934 0.22101443 0.57794452
0.60183267 0.30676522 0.44379647
0.29803893 0.51561303 0.67481627
0.50324114 0.60471112 0.45393744
0.33141803 0.10195808 0.66636890
0.21760455 0.22477815 0.48571180
0.66273516 0.24362357 0.32429002
0.69642972 0.31763564 0.55816110
0.15154744 0.53783038 0.66494080
0.35551601 0.57374802 0.79894154
0.33321471 0.83689248 0.41538782
0.47375173 0.68357380 0.33230861
0.60604935 0.67028131 0.53956323
0.31859726 0.81754632 0.48653121
position of ions in cartesian coordinates (Angst):
4.71740770 2.16546130 4.88187360
5.56355510 4.58479080 4.01917930
3.31240780 3.54833670 6.74251280
3.66463040 5.86687540 5.44001690
3.34309340 2.21014430 5.77944520
6.01832670 3.06765220 4.43796470
2.98038930 5.15613030 6.74816270
5.03241140 6.04711120 4.53937440
3.31418030 1.01958080 6.66368900
2.17604550 2.24778150 4.85711800
6.62735160 2.43623570 3.24290020
6.96429720 3.17635640 5.58161100
1.51547440 5.37830380 6.64940800
3.55516010 5.73748020 7.98941540
3.33214710 8.36892480 4.15387820
4.73751730 6.83573800 3.32308610
6.06049350 6.70281310 5.39563230
3.18597260 8.17546320 4.86531210
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3766287E+03 (-0.1428377E+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 = 1105.60069899
-Hartree energ DENC = -2895.69089337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26439498
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00653226
eigenvalues EBANDS = -266.27689087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.62865997 eV
energy without entropy = 376.62212771 energy(sigma->0) = 376.62648255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3727583E+03 (-0.3591038E+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 = 1105.60069899
-Hartree energ DENC = -2895.69089337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26439498
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00491261
eigenvalues EBANDS = -639.03359985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.87033134 eV
energy without entropy = 3.86541873 energy(sigma->0) = 3.86869380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1006610E+03 (-0.1003316E+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 = 1105.60069899
-Hartree energ DENC = -2895.69089337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26439498
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01529812
eigenvalues EBANDS = -739.70502367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79070697 eV
energy without entropy = -96.80600509 energy(sigma->0) = -96.79580634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4343515E+01 (-0.4333715E+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 = 1105.60069899
-Hartree energ DENC = -2895.69089337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26439498
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02017279
eigenvalues EBANDS = -744.05341366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13422229 eV
energy without entropy = -101.15439508 energy(sigma->0) = -101.14094655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8473546E-01 (-0.8469847E-01)
number of electron 49.9999886 magnetization
augmentation part 2.6984442 magnetization
Broyden mixing:
rms(total) = 0.22759E+01 rms(broyden)= 0.22750E+01
rms(prec ) = 0.27778E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -2895.69089337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26439498
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01976272
eigenvalues EBANDS = -744.13773905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21895775 eV
energy without entropy = -101.23872047 energy(sigma->0) = -101.22554532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8644432E+01 (-0.3082599E+01)
number of electron 49.9999900 magnetization
augmentation part 2.1314009 magnetization
Broyden mixing:
rms(total) = 0.11930E+01 rms(broyden)= 0.11927E+01
rms(prec ) = 0.13257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
1.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -2997.74518215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06852744
PAW double counting = 3166.46861836 -3104.86265274
entropy T*S EENTRO = 0.01859048
eigenvalues EBANDS = -638.75827780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57452623 eV
energy without entropy = -92.59311671 energy(sigma->0) = -92.58072306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8735029E+00 (-0.1691245E+00)
number of electron 49.9999901 magnetization
augmentation part 2.0445663 magnetization
Broyden mixing:
rms(total) = 0.48136E+00 rms(broyden)= 0.48129E+00
rms(prec ) = 0.58603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.1124 1.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3024.60487008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25047544
PAW double counting = 4902.68504945 -4841.20955947
entropy T*S EENTRO = 0.01627128
eigenvalues EBANDS = -613.07424017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70102337 eV
energy without entropy = -91.71729464 energy(sigma->0) = -91.70644713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3809822E+00 (-0.5568386E-01)
number of electron 49.9999901 magnetization
augmentation part 2.0640094 magnetization
Broyden mixing:
rms(total) = 0.16270E+00 rms(broyden)= 0.16268E+00
rms(prec ) = 0.22280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.1910 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3040.49021191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55052649
PAW double counting = 5679.71410735 -5618.25038700
entropy T*S EENTRO = 0.01476928
eigenvalues EBANDS = -598.09469552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32004114 eV
energy without entropy = -91.33481042 energy(sigma->0) = -91.32496423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8427500E-01 (-0.1298049E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0661165 magnetization
Broyden mixing:
rms(total) = 0.42614E-01 rms(broyden)= 0.42591E-01
rms(prec ) = 0.86953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5982
2.4740 1.0963 1.0963 1.7260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3056.41050065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54820829
PAW double counting = 5985.49299395 -5924.08324713
entropy T*S EENTRO = 0.01470667
eigenvalues EBANDS = -583.03377746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23576614 eV
energy without entropy = -91.25047281 energy(sigma->0) = -91.24066836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9579793E-02 (-0.4848792E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0551829 magnetization
Broyden mixing:
rms(total) = 0.31209E-01 rms(broyden)= 0.31196E-01
rms(prec ) = 0.54159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
2.5086 2.5086 0.9490 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3066.90125045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95763695
PAW double counting = 6000.55321865 -5939.15886721
entropy T*S EENTRO = 0.01505904
eigenvalues EBANDS = -572.92783350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22618635 eV
energy without entropy = -91.24124539 energy(sigma->0) = -91.23120603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4987035E-02 (-0.1538880E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0634397 magnetization
Broyden mixing:
rms(total) = 0.16775E-01 rms(broyden)= 0.16766E-01
rms(prec ) = 0.31297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6814
2.8347 2.0125 2.0125 0.9381 1.1454 1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3067.94548987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83975032
PAW double counting = 5905.92626751 -5844.48046261
entropy T*S EENTRO = 0.01498436
eigenvalues EBANDS = -571.82207326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23117338 eV
energy without entropy = -91.24615774 energy(sigma->0) = -91.23616817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2782355E-02 (-0.3254135E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0641060 magnetization
Broyden mixing:
rms(total) = 0.13535E-01 rms(broyden)= 0.13534E-01
rms(prec ) = 0.21325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8157
3.7689 2.6159 1.9761 0.9630 1.0746 1.1558 1.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3070.94859661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94160277
PAW double counting = 5929.71370799 -5868.26543794
entropy T*S EENTRO = 0.01493845
eigenvalues EBANDS = -568.92602058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23395574 eV
energy without entropy = -91.24889418 energy(sigma->0) = -91.23893522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4036818E-02 (-0.2791333E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0597159 magnetization
Broyden mixing:
rms(total) = 0.53947E-02 rms(broyden)= 0.53872E-02
rms(prec ) = 0.93942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8450
4.3984 2.5273 2.2156 1.3566 0.9912 0.9912 1.1400 1.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3072.79293196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97273498
PAW double counting = 5937.70163927 -5876.25889091
entropy T*S EENTRO = 0.01500857
eigenvalues EBANDS = -567.11140268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23799256 eV
energy without entropy = -91.25300113 energy(sigma->0) = -91.24299541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2907988E-02 (-0.4884503E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0599272 magnetization
Broyden mixing:
rms(total) = 0.37745E-02 rms(broyden)= 0.37736E-02
rms(prec ) = 0.59371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
5.7965 2.7351 2.4536 1.6743 0.9181 1.0759 1.0759 1.0952 1.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3073.28692869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97775267
PAW double counting = 5942.37670449 -5880.93343392
entropy T*S EENTRO = 0.01502897
eigenvalues EBANDS = -566.62587424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24090054 eV
energy without entropy = -91.25592951 energy(sigma->0) = -91.24591020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2211437E-02 (-0.1989634E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0599336 magnetization
Broyden mixing:
rms(total) = 0.30202E-02 rms(broyden)= 0.30201E-02
rms(prec ) = 0.41804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
6.2755 2.7651 2.3732 1.9819 1.1786 1.1786 0.9540 0.9540 1.1279 1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3073.50134876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97859390
PAW double counting = 5941.74936002 -5880.30762244
entropy T*S EENTRO = 0.01502116
eigenvalues EBANDS = -566.41296604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24311198 eV
energy without entropy = -91.25813314 energy(sigma->0) = -91.24811903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1041426E-02 (-0.2652516E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0611946 magnetization
Broyden mixing:
rms(total) = 0.19149E-02 rms(broyden)= 0.19130E-02
rms(prec ) = 0.25973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0156
6.8536 3.1654 2.5314 2.0233 1.1905 0.9346 0.9346 1.1546 1.1546 1.1143
1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3073.27525521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96228392
PAW double counting = 5933.28426967 -5871.83938485
entropy T*S EENTRO = 0.01499413
eigenvalues EBANDS = -566.62691124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24415341 eV
energy without entropy = -91.25914754 energy(sigma->0) = -91.24915145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.3225079E-03 (-0.2692761E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0611043 magnetization
Broyden mixing:
rms(total) = 0.14791E-02 rms(broyden)= 0.14790E-02
rms(prec ) = 0.18836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0964
7.2896 3.7176 2.6544 2.2475 1.7916 1.2254 1.2254 1.1303 1.1303 0.9241
0.9241 0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3073.29875007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96340457
PAW double counting = 5934.80002903 -5873.35583150
entropy T*S EENTRO = 0.01500875
eigenvalues EBANDS = -566.60418687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24447591 eV
energy without entropy = -91.25948466 energy(sigma->0) = -91.24947883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2546771E-03 (-0.5958527E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0606835 magnetization
Broyden mixing:
rms(total) = 0.78398E-03 rms(broyden)= 0.78320E-03
rms(prec ) = 0.10138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0408
7.4037 4.1356 2.5079 2.5079 1.8170 1.1237 1.1237 1.0536 1.0536 0.9372
0.9372 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3073.29669419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96412795
PAW double counting = 5936.16264183 -5874.71888490
entropy T*S EENTRO = 0.01501971
eigenvalues EBANDS = -566.60679116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24473059 eV
energy without entropy = -91.25975030 energy(sigma->0) = -91.24973716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2626932E-04 (-0.5308481E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0606942 magnetization
Broyden mixing:
rms(total) = 0.38682E-03 rms(broyden)= 0.38671E-03
rms(prec ) = 0.50405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0136
7.5635 4.2456 2.6648 2.3922 1.8585 1.1264 1.1264 1.1349 1.1349 1.0534
1.0534 0.9363 0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3073.28246763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96340378
PAW double counting = 5935.82393791 -5874.38011706
entropy T*S EENTRO = 0.01500813
eigenvalues EBANDS = -566.62037217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24475686 eV
energy without entropy = -91.25976499 energy(sigma->0) = -91.24975957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3117084E-04 (-0.1058276E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0606888 magnetization
Broyden mixing:
rms(total) = 0.40967E-03 rms(broyden)= 0.40928E-03
rms(prec ) = 0.52393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0231
7.7772 4.5761 2.6569 2.6569 1.7692 1.7692 1.1529 1.1529 1.1315 1.1315
0.9309 0.9309 0.9217 0.9217 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3073.28582663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96374528
PAW double counting = 5936.02611789 -5874.58237370
entropy T*S EENTRO = 0.01500283
eigenvalues EBANDS = -566.61730388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24478803 eV
energy without entropy = -91.25979086 energy(sigma->0) = -91.24978897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2457819E-04 (-0.3107887E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0606847 magnetization
Broyden mixing:
rms(total) = 0.39002E-03 rms(broyden)= 0.39001E-03
rms(prec ) = 0.49315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0159
7.9359 4.8533 2.8861 2.5492 2.0647 1.9844 0.9585 0.9585 1.1396 1.1396
1.0925 1.0925 0.9407 0.9407 0.8595 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3073.28624832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96381304
PAW double counting = 5936.40404617 -5874.96039167
entropy T*S EENTRO = 0.01500484
eigenvalues EBANDS = -566.61688686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24481261 eV
energy without entropy = -91.25981745 energy(sigma->0) = -91.24981422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.4935222E-05 (-0.1130324E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0606847 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.60069899
-Hartree energ DENC = -3073.29196293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96415058
PAW double counting = 5936.70426371 -5875.26068134
entropy T*S EENTRO = 0.01500857
eigenvalues EBANDS = -566.61144632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24481755 eV
energy without entropy = -91.25982611 energy(sigma->0) = -91.24982040
--------------------------------------------------------------------------------------------------------
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 -79.6945 2 -79.6951 3 -79.7220 4 -79.7029 5 -93.1387
6 -93.1114 7 -93.1361 8 -93.1278 9 -39.6980 10 -39.6621
11 -39.7083 12 -39.6472 13 -39.7099 14 -39.7114 15 -40.3410
16 -39.7064 17 -39.6719 18 -40.3642
E-fermi : -5.7408 XC(G=0): -2.5797 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3388 2.00000
2 -23.8073 2.00000
3 -23.7947 2.00000
4 -23.2430 2.00000
5 -14.2683 2.00000
6 -13.0423 2.00000
7 -13.0242 2.00000
8 -11.0341 2.00000
9 -10.3547 2.00000
10 -9.7756 2.00000
11 -9.5494 2.00000
12 -9.2562 2.00000
13 -9.1609 2.00000
14 -8.8990 2.00000
15 -8.6861 2.00000
16 -8.4817 2.00000
17 -8.0684 2.00000
18 -7.6901 2.00000
19 -7.6018 2.00000
20 -7.1472 2.00000
21 -6.9562 2.00000
22 -6.7897 2.00000
23 -6.2368 2.00253
24 -6.1804 2.00802
25 -5.9042 1.98852
26 0.1913 0.00000
27 0.4195 0.00000
28 0.4679 0.00000
29 0.6214 0.00000
30 0.7920 0.00000
31 1.3094 0.00000
32 1.3963 0.00000
33 1.4872 0.00000
34 1.5449 0.00000
35 1.7660 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3392 2.00000
2 -23.8077 2.00000
3 -23.7952 2.00000
4 -23.2435 2.00000
5 -14.2685 2.00000
6 -13.0427 2.00000
7 -13.0245 2.00000
8 -11.0347 2.00000
9 -10.3534 2.00000
10 -9.7770 2.00000
11 -9.5497 2.00000
12 -9.2569 2.00000
13 -9.1621 2.00000
14 -8.8992 2.00000
15 -8.6862 2.00000
16 -8.4824 2.00000
17 -8.0688 2.00000
18 -7.6910 2.00000
19 -7.6027 2.00000
20 -7.1484 2.00000
21 -6.9573 2.00000
22 -6.7909 2.00000
23 -6.2334 2.00273
24 -6.1807 2.00798
25 -5.9109 2.00373
26 0.3283 0.00000
27 0.3694 0.00000
28 0.5804 0.00000
29 0.6665 0.00000
30 0.7583 0.00000
31 0.9560 0.00000
32 1.3729 0.00000
33 1.4200 0.00000
34 1.7039 0.00000
35 1.7368 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3392 2.00000
2 -23.8078 2.00000
3 -23.7952 2.00000
4 -23.2434 2.00000
5 -14.2677 2.00000
6 -13.0450 2.00000
7 -13.0246 2.00000
8 -11.0326 2.00000
9 -10.3301 2.00000
10 -9.7769 2.00000
11 -9.5921 2.00000
12 -9.3003 2.00000
13 -9.1582 2.00000
14 -8.8911 2.00000
15 -8.6022 2.00000
16 -8.4813 2.00000
17 -8.1031 2.00000
18 -7.6807 2.00000
19 -7.6019 2.00000
20 -7.1505 2.00000
21 -6.9510 2.00000
22 -6.8078 2.00000
23 -6.2405 2.00233
24 -6.1858 2.00724
25 -5.8983 1.97344
26 0.2644 0.00000
27 0.4608 0.00000
28 0.5356 0.00000
29 0.6758 0.00000
30 0.9369 0.00000
31 1.1539 0.00000
32 1.2688 0.00000
33 1.3400 0.00000
34 1.5752 0.00000
35 1.6850 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3392 2.00000
2 -23.8078 2.00000
3 -23.7952 2.00000
4 -23.2434 2.00000
5 -14.2685 2.00000
6 -13.0426 2.00000
7 -13.0245 2.00000
8 -11.0347 2.00000
9 -10.3547 2.00000
10 -9.7760 2.00000
11 -9.5498 2.00000
12 -9.2566 2.00000
13 -9.1618 2.00000
14 -8.8997 2.00000
15 -8.6865 2.00000
16 -8.4812 2.00000
17 -8.0695 2.00000
18 -7.6906 2.00000
19 -7.6026 2.00000
20 -7.1484 2.00000
21 -6.9557 2.00000
22 -6.7908 2.00000
23 -6.2373 2.00251
24 -6.1823 2.00774
25 -5.9060 1.99285
26 0.3063 0.00000
27 0.4354 0.00000
28 0.5160 0.00000
29 0.6368 0.00000
30 0.7546 0.00000
31 0.9052 0.00000
32 1.2930 0.00000
33 1.6115 0.00000
34 1.6659 0.00000
35 1.7677 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3391 2.00000
2 -23.8077 2.00000
3 -23.7953 2.00000
4 -23.2434 2.00000
5 -14.2677 2.00000
6 -13.0452 2.00000
7 -13.0246 2.00000
8 -11.0325 2.00000
9 -10.3283 2.00000
10 -9.7776 2.00000
11 -9.5922 2.00000
12 -9.3004 2.00000
13 -9.1588 2.00000
14 -8.8910 2.00000
15 -8.6017 2.00000
16 -8.4816 2.00000
17 -8.1030 2.00000
18 -7.6808 2.00000
19 -7.6020 2.00000
20 -7.1506 2.00000
21 -6.9515 2.00000
22 -6.8078 2.00000
23 -6.2370 2.00252
24 -6.1846 2.00740
25 -5.9043 1.98878
26 0.3532 0.00000
27 0.5363 0.00000
28 0.5974 0.00000
29 0.7100 0.00000
30 0.9045 0.00000
31 1.0122 0.00000
32 1.2649 0.00000
33 1.3415 0.00000
34 1.4536 0.00000
35 1.5417 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3391 2.00000
2 -23.8078 2.00000
3 -23.7953 2.00000
4 -23.2434 2.00000
5 -14.2677 2.00000
6 -13.0451 2.00000
7 -13.0245 2.00000
8 -11.0327 2.00000
9 -10.3298 2.00000
10 -9.7769 2.00000
11 -9.5920 2.00000
12 -9.3003 2.00000
13 -9.1588 2.00000
14 -8.8913 2.00000
15 -8.6023 2.00000
16 -8.4803 2.00000
17 -8.1036 2.00000
18 -7.6807 2.00000
19 -7.6019 2.00000
20 -7.1505 2.00000
21 -6.9499 2.00000
22 -6.8077 2.00000
23 -6.2402 2.00235
24 -6.1867 2.00711
25 -5.8993 1.97623
26 0.3696 0.00000
27 0.4281 0.00000
28 0.5753 0.00000
29 0.7270 0.00000
30 0.9198 0.00000
31 1.0234 0.00000
32 1.2360 0.00000
33 1.3389 0.00000
34 1.5090 0.00000
35 1.7097 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3391 2.00000
2 -23.8078 2.00000
3 -23.7951 2.00000
4 -23.2435 2.00000
5 -14.2685 2.00000
6 -13.0427 2.00000
7 -13.0245 2.00000
8 -11.0347 2.00000
9 -10.3531 2.00000
10 -9.7768 2.00000
11 -9.5497 2.00000
12 -9.2569 2.00000
13 -9.1626 2.00000
14 -8.8994 2.00000
15 -8.6861 2.00000
16 -8.4813 2.00000
17 -8.0694 2.00000
18 -7.6909 2.00000
19 -7.6029 2.00000
20 -7.1487 2.00000
21 -6.9562 2.00000
22 -6.7906 2.00000
23 -6.2332 2.00274
24 -6.1815 2.00785
25 -5.9120 2.00592
26 0.3199 0.00000
27 0.4256 0.00000
28 0.5721 0.00000
29 0.6751 0.00000
30 0.8692 0.00000
31 1.0354 0.00000
32 1.2233 0.00000
33 1.3814 0.00000
34 1.5676 0.00000
35 1.7498 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3387 2.00000
2 -23.8074 2.00000
3 -23.7948 2.00000
4 -23.2431 2.00000
5 -14.2675 2.00000
6 -13.0450 2.00000
7 -13.0243 2.00000
8 -11.0321 2.00000
9 -10.3279 2.00000
10 -9.7773 2.00000
11 -9.5919 2.00000
12 -9.3000 2.00000
13 -9.1591 2.00000
14 -8.8907 2.00000
15 -8.6014 2.00000
16 -8.4802 2.00000
17 -8.1032 2.00000
18 -7.6801 2.00000
19 -7.6016 2.00000
20 -7.1502 2.00000
21 -6.9501 2.00000
22 -6.8070 2.00000
23 -6.2362 2.00256
24 -6.1853 2.00731
25 -5.9047 1.98961
26 0.3938 0.00000
27 0.5145 0.00000
28 0.5765 0.00000
29 0.7097 0.00000
30 0.9903 0.00000
31 1.1699 0.00000
32 1.2045 0.00000
33 1.3365 0.00000
34 1.4984 0.00000
35 1.5977 0.00000
--------------------------------------------------------------------------------------------------------
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
13.680 -16.762 -0.045 -0.022 0.004 0.056 0.028 -0.005
-16.762 20.568 0.057 0.028 -0.005 -0.072 -0.035 0.006
-0.045 0.057 -10.252 0.011 -0.038 12.664 -0.015 0.050
-0.022 0.028 0.011 -10.254 0.062 -0.015 12.667 -0.083
0.004 -0.005 -0.038 0.062 -10.345 0.050 -0.083 12.788
0.056 -0.072 12.664 -0.015 0.050 -15.564 0.020 -0.067
0.028 -0.035 -0.015 12.667 -0.083 0.020 -15.568 0.112
-0.005 0.006 0.050 -0.083 12.788 -0.067 0.112 -15.730
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.156 0.075 -0.014 0.063 0.031 -0.006
0.573 0.140 0.145 0.071 -0.012 0.029 0.014 -0.002
0.156 0.145 2.270 -0.027 0.074 0.282 -0.016 0.051
0.075 0.071 -0.027 2.293 -0.120 -0.016 0.289 -0.085
-0.014 -0.012 0.074 -0.120 2.456 0.051 -0.085 0.409
0.063 0.029 0.282 -0.016 0.051 0.039 -0.005 0.015
0.031 0.014 -0.016 0.289 -0.085 -0.005 0.042 -0.024
-0.006 -0.002 0.051 -0.085 0.409 0.015 -0.024 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 67.97391 1263.22372 -225.59906 -76.78092 -48.13140 -723.01130
Hartree 782.74584 1712.15826 578.38419 -57.60566 -36.14728 -470.11825
E(xc) -204.77922 -204.16200 -204.84166 -0.08617 -0.05997 -0.62070
Local -1431.75396 -3536.34847 -936.99466 133.44847 82.17562 1169.39182
n-local 15.27386 14.72161 15.20225 0.11785 0.25993 0.47223
augment 7.62103 6.96821 7.82137 0.02394 0.00380 0.78076
Kinetic 753.00691 734.56741 755.63703 0.31636 1.46011 23.03069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3785752 -1.3382148 -2.8574750 -0.5661409 -0.4391971 -0.0747469
in kB -3.8108993 -2.1440575 -4.5781817 -0.9070581 -0.7036717 -0.1197578
external PRESSURE = -3.5110462 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
-----------------------------------------------------------------------------------------------
-.362E+02 0.195E+03 0.658E+02 0.377E+02 -.213E+03 -.749E+02 -.147E+01 0.182E+02 0.905E+01 0.505E-04 0.404E-03 0.364E-03
-.117E+03 -.430E+02 0.170E+03 0.118E+03 0.443E+02 -.189E+03 -.137E+01 -.116E+01 0.189E+02 0.148E-03 0.168E-03 -.294E-03
0.667E+02 0.634E+02 -.193E+03 -.608E+02 -.692E+02 0.211E+03 -.593E+01 0.563E+01 -.184E+02 0.138E-03 -.122E-03 0.664E-03
0.972E+02 -.153E+03 0.133E+02 -.110E+03 0.163E+03 -.216E+02 0.131E+02 -.102E+02 0.819E+01 0.532E-03 -.110E-03 0.349E-03
0.118E+03 0.140E+03 -.172E+02 -.121E+03 -.143E+03 0.170E+02 0.266E+01 0.219E+01 0.275E+00 -.441E-03 0.693E-03 0.949E-03
-.171E+03 0.766E+02 0.396E+02 0.174E+03 -.770E+02 -.394E+02 -.328E+01 0.422E+00 -.209E+00 0.218E-03 0.951E-03 -.301E-03
0.110E+03 -.851E+02 -.139E+03 -.112E+03 0.866E+02 0.141E+03 0.154E+01 -.154E+01 -.188E+01 0.566E-04 -.109E-02 0.576E-03
-.803E+02 -.153E+03 0.568E+02 0.823E+02 0.156E+03 -.575E+02 -.202E+01 -.279E+01 0.826E+00 0.655E-03 -.527E-03 -.453E-03
0.107E+02 0.413E+02 -.298E+02 -.108E+02 -.439E+02 0.317E+02 0.620E-01 0.258E+01 -.192E+01 -.457E-04 0.677E-05 0.668E-04
0.463E+02 0.149E+02 0.266E+02 -.488E+02 -.149E+02 -.286E+02 0.248E+01 -.726E-01 0.197E+01 -.371E-04 0.202E-04 0.617E-04
-.315E+02 0.243E+02 0.393E+02 0.329E+02 -.257E+02 -.419E+02 -.132E+01 0.137E+01 0.262E+01 0.399E-04 0.287E-04 -.640E-04
-.459E+02 0.648E+01 -.294E+02 0.480E+02 -.632E+01 0.319E+02 -.201E+01 -.243E+00 -.242E+01 0.255E-04 0.585E-04 0.233E-04
0.517E+02 -.141E+02 -.105E+02 -.549E+02 0.146E+02 0.103E+02 0.315E+01 -.483E+00 0.223E+00 -.293E-04 -.602E-04 0.889E-04
-.606E+01 -.238E+02 -.490E+02 0.730E+01 0.250E+02 0.517E+02 -.124E+01 -.125E+01 -.267E+01 0.102E-04 -.371E-04 0.520E-04
0.725E+01 -.196E+02 0.305E+02 -.637E+01 0.210E+02 -.352E+02 -.956E+00 -.128E+01 0.479E+01 0.337E-04 0.384E-04 0.321E-04
0.508E-01 -.319E+02 0.435E+02 -.704E+00 0.337E+02 -.462E+02 0.637E+00 -.173E+01 0.268E+01 0.602E-04 0.707E-05 -.416E-04
-.401E+02 -.322E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.140E+01 -.181E+01 0.419E-07 -.207E-04 -.146E-04
0.172E+02 -.155E+02 -.131E+02 -.183E+02 0.143E+02 0.179E+02 0.102E+01 0.134E+01 -.478E+01 0.387E-04 0.831E-04 -.118E-04
-----------------------------------------------------------------------------------------------
-.293E+01 -.959E+01 -.154E+02 -.746E-13 0.462E-13 -.110E-12 0.295E+01 0.960E+01 0.154E+02 0.145E-02 0.494E-03 0.205E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71741 2.16546 4.88187 0.049103 -0.002309 0.001824
5.56356 4.58479 4.01918 0.017083 0.076773 -0.068668
3.31241 3.54834 6.74251 0.000915 -0.156846 0.060353
3.66463 5.86688 5.44002 0.110505 0.042337 -0.172421
3.34309 2.21014 5.77945 -0.058144 0.021676 0.066807
6.01833 3.06765 4.43796 0.016341 -0.044081 0.017152
2.98039 5.15613 6.74816 -0.007552 0.018064 -0.005683
5.03241 6.04711 4.53937 -0.009238 -0.050326 0.058991
3.31418 1.01958 6.66369 0.015263 -0.023999 0.009561
2.17605 2.24778 4.85712 -0.022466 -0.021461 -0.031555
6.62735 2.43624 3.24290 0.011056 -0.050533 0.010701
6.96430 3.17636 5.58161 0.055900 -0.084561 0.036150
1.51547 5.37830 6.64941 -0.044840 -0.003881 0.020778
3.55516 5.73748 7.98942 -0.007078 -0.030289 0.037407
3.33215 8.36892 4.15388 -0.076057 0.171147 0.054515
4.73752 6.83574 3.32309 -0.017167 -0.021727 -0.020718
6.06049 6.70281 5.39563 0.053347 -0.009795 -0.022022
3.18597 8.17546 4.86531 -0.086970 0.169809 -0.053174
-----------------------------------------------------------------------------------
total drift: 0.016204 0.008002 0.011365
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2448175452 eV
energy without entropy= -91.2598261147 energy(sigma->0) = -91.24982040
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.236 2.978 0.005 4.219
3 1.237 2.972 0.005 4.214
4 1.236 2.977 0.005 4.218
5 0.673 0.957 0.304 1.934
6 0.673 0.961 0.308 1.942
7 0.674 0.962 0.310 1.945
8 0.674 0.958 0.306 1.937
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.17
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.814
User time (sec): 157.002
System time (sec): 0.812
Elapsed time (sec): 158.137
Maximum memory used (kb): 886556.
Average memory used (kb): N/A
Minor page faults: 132288
Major page faults: 0
Voluntary context switches: 3692