iterations/neb0_image09_iter241_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 07:45:08
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.215 0.494- 6 1.64 5 1.64
2 0.571 0.451 0.405- 8 1.64 6 1.65
3 0.322 0.350 0.676- 5 1.64 7 1.65
4 0.375 0.580 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.607 0.296 0.446- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.301 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.295 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.916 0.434- 18 0.75
16 0.475 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.279 0.859 0.466- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472637310 0.214954590 0.494216490
0.570516880 0.451135340 0.405378060
0.322462720 0.349595070 0.675514040
0.375474600 0.579664540 0.542772110
0.333282810 0.214977410 0.581617300
0.606605340 0.295635110 0.445661530
0.300688510 0.512844540 0.672528200
0.511906550 0.596879320 0.452471060
0.333952820 0.096883330 0.671623690
0.219078150 0.210711300 0.485954380
0.658997050 0.228482420 0.324334020
0.705926820 0.295234560 0.556588940
0.155941780 0.543889430 0.659465520
0.358695940 0.566898960 0.798253490
0.315156060 0.916154050 0.433901510
0.474858920 0.673007100 0.330503950
0.614998270 0.666817570 0.534029370
0.278905610 0.858753290 0.466243960
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)
0.47263731 0.21495459 0.49421649
0.57051688 0.45113534 0.40537806
0.32246272 0.34959507 0.67551404
0.37547460 0.57966454 0.54277211
0.33328281 0.21497741 0.58161730
0.60660534 0.29563511 0.44566153
0.30068851 0.51284454 0.67252820
0.51190655 0.59687932 0.45247106
0.33395282 0.09688333 0.67162369
0.21907815 0.21071130 0.48595438
0.65899705 0.22848242 0.32433402
0.70592682 0.29523456 0.55658894
0.15594178 0.54388943 0.65946552
0.35869594 0.56689896 0.79825349
0.31515606 0.91615405 0.43390151
0.47485892 0.67300710 0.33050395
0.61499827 0.66681757 0.53402937
0.27890561 0.85875329 0.46624396
position of ions in cartesian coordinates (Angst):
4.72637310 2.14954590 4.94216490
5.70516880 4.51135340 4.05378060
3.22462720 3.49595070 6.75514040
3.75474600 5.79664540 5.42772110
3.33282810 2.14977410 5.81617300
6.06605340 2.95635110 4.45661530
3.00688510 5.12844540 6.72528200
5.11906550 5.96879320 4.52471060
3.33952820 0.96883330 6.71623690
2.19078150 2.10711300 4.85954380
6.58997050 2.28482420 3.24334020
7.05926820 2.95234560 5.56588940
1.55941780 5.43889430 6.59465520
3.58695940 5.66898960 7.98253490
3.15156060 9.16154050 4.33901510
4.74858920 6.73007100 3.30503950
6.14998270 6.66817570 5.34029370
2.78905610 8.58753290 4.66243960
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4064 (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) : 0.3741981E+03 (-0.1428226E+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 = 1067.65076094
-Hartree energ DENC = -2858.83133761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05959524
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02022754
eigenvalues EBANDS = -267.42598672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.19807739 eV
energy without entropy = 374.17784985 energy(sigma->0) = 374.19133488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708804E+03 (-0.3582752E+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 = 1067.65076094
-Hartree energ DENC = -2858.83133761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05959524
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145842
eigenvalues EBANDS = -638.28759463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31770035 eV
energy without entropy = 3.31624193 energy(sigma->0) = 3.31721421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000723E+03 (-0.9974350E+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 = 1067.65076094
-Hartree energ DENC = -2858.83133761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05959524
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01436890
eigenvalues EBANDS = -738.37280578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75460032 eV
energy without entropy = -96.76896922 energy(sigma->0) = -96.75938995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4526357E+01 (-0.4515759E+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 = 1067.65076094
-Hartree energ DENC = -2858.83133761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05959524
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01771565
eigenvalues EBANDS = -742.90250984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28095763 eV
energy without entropy = -101.29867328 energy(sigma->0) = -101.28686285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8866852E-01 (-0.8862957E-01)
number of electron 49.9999900 magnetization
augmentation part 2.7026600 magnetization
Broyden mixing:
rms(total) = 0.22726E+01 rms(broyden)= 0.22717E+01
rms(prec ) = 0.27761E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -2858.83133761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05959524
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01736750
eigenvalues EBANDS = -742.99083022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36962615 eV
energy without entropy = -101.38699365 energy(sigma->0) = -101.37541532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8686830E+01 (-0.3098933E+01)
number of electron 49.9999912 magnetization
augmentation part 2.1335822 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11912E+01
rms(prec ) = 0.13239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -2960.93314004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90879706
PAW double counting = 3159.60536211 -3098.00212347
entropy T*S EENTRO = 0.01773728
eigenvalues EBANDS = -637.56534130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68279622 eV
energy without entropy = -92.70053350 energy(sigma->0) = -92.68870865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8721267E+00 (-0.1716692E+00)
number of electron 49.9999914 magnetization
augmentation part 2.0478368 magnetization
Broyden mixing:
rms(total) = 0.47962E+00 rms(broyden)= 0.47956E+00
rms(prec ) = 0.58319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1134 1.4414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -2987.34020647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09652699
PAW double counting = 4880.31215802 -4818.83543285
entropy T*S EENTRO = 0.01550754
eigenvalues EBANDS = -612.34513491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81066954 eV
energy without entropy = -91.82617708 energy(sigma->0) = -91.81583872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3761810E+00 (-0.5443847E-01)
number of electron 49.9999914 magnetization
augmentation part 2.0664563 magnetization
Broyden mixing:
rms(total) = 0.16237E+00 rms(broyden)= 0.16236E+00
rms(prec ) = 0.22107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1943 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3002.96054186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40513019
PAW double counting = 5654.34495796 -5592.88154650
entropy T*S EENTRO = 0.01412549
eigenvalues EBANDS = -597.64252600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43448859 eV
energy without entropy = -91.44861408 energy(sigma->0) = -91.43919709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8064770E-01 (-0.1325532E-01)
number of electron 49.9999914 magnetization
augmentation part 2.0688129 magnetization
Broyden mixing:
rms(total) = 0.42236E-01 rms(broyden)= 0.42215E-01
rms(prec ) = 0.84850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
2.4257 1.0974 1.0974 1.6701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3018.63887794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40793941
PAW double counting = 5955.51149424 -5894.10101845
entropy T*S EENTRO = 0.01409983
eigenvalues EBANDS = -582.83339011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35384089 eV
energy without entropy = -91.36794072 energy(sigma->0) = -91.35854083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8027638E-02 (-0.4384194E-02)
number of electron 49.9999915 magnetization
augmentation part 2.0581703 magnetization
Broyden mixing:
rms(total) = 0.29959E-01 rms(broyden)= 0.29947E-01
rms(prec ) = 0.52843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
2.4702 2.4702 0.9456 1.1578 1.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3028.36034156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79069248
PAW double counting = 5968.06891021 -5906.67369211
entropy T*S EENTRO = 0.01446730
eigenvalues EBANDS = -573.47176171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34581325 eV
energy without entropy = -91.36028055 energy(sigma->0) = -91.35063568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4329332E-02 (-0.1171255E-02)
number of electron 49.9999915 magnetization
augmentation part 2.0650052 magnetization
Broyden mixing:
rms(total) = 0.13078E-01 rms(broyden)= 0.13070E-01
rms(prec ) = 0.29111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
2.7914 1.9193 1.9193 0.9504 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3029.64911994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70753047
PAW double counting = 5892.54710089 -5831.10656346
entropy T*S EENTRO = 0.01441265
eigenvalues EBANDS = -572.14941532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35014258 eV
energy without entropy = -91.36455523 energy(sigma->0) = -91.35494680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3229025E-02 (-0.2779948E-03)
number of electron 49.9999915 magnetization
augmentation part 2.0655088 magnetization
Broyden mixing:
rms(total) = 0.10519E-01 rms(broyden)= 0.10518E-01
rms(prec ) = 0.18827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7643
3.5345 2.5335 2.0166 1.1467 1.1467 0.9861 0.9861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3032.64061338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80431333
PAW double counting = 5906.98125345 -5845.53725838
entropy T*S EENTRO = 0.01437870
eigenvalues EBANDS = -569.26135747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35337161 eV
energy without entropy = -91.36775031 energy(sigma->0) = -91.35816451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3477467E-02 (-0.1211019E-03)
number of electron 49.9999915 magnetization
augmentation part 2.0636640 magnetization
Broyden mixing:
rms(total) = 0.43629E-02 rms(broyden)= 0.43609E-02
rms(prec ) = 0.89237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8414
4.2460 2.5267 2.1696 1.4340 0.9461 1.0707 1.1690 1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3034.18226802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81596117
PAW double counting = 5905.39209847 -5843.94808864
entropy T*S EENTRO = 0.01442493
eigenvalues EBANDS = -567.73488911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35684907 eV
energy without entropy = -91.37127400 energy(sigma->0) = -91.36165738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3410250E-02 (-0.7568235E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0628551 magnetization
Broyden mixing:
rms(total) = 0.36662E-02 rms(broyden)= 0.36634E-02
rms(prec ) = 0.58520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8846
5.3484 2.6546 2.2625 1.4253 0.9253 1.1061 1.1061 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3034.86092057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82407283
PAW double counting = 5912.10128312 -5850.65929609
entropy T*S EENTRO = 0.01447020
eigenvalues EBANDS = -567.06578094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36025932 eV
energy without entropy = -91.37472952 energy(sigma->0) = -91.36508272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1127591E-02 (-0.1298524E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0625537 magnetization
Broyden mixing:
rms(total) = 0.32367E-02 rms(broyden)= 0.32364E-02
rms(prec ) = 0.47214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9636
6.1173 2.7991 2.3480 1.9094 0.9560 0.9560 1.1125 1.1125 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3034.99962387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82659078
PAW double counting = 5912.90342825 -5851.46220178
entropy T*S EENTRO = 0.01444990
eigenvalues EBANDS = -566.92994232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36138691 eV
energy without entropy = -91.37583681 energy(sigma->0) = -91.36620355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1482707E-02 (-0.3173986E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0636081 magnetization
Broyden mixing:
rms(total) = 0.15712E-02 rms(broyden)= 0.15686E-02
rms(prec ) = 0.23643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0212
6.9074 3.2273 2.5452 2.0100 1.2718 1.1565 1.1565 0.9516 0.9516 1.0277
1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3034.89393766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81449148
PAW double counting = 5907.62166053 -5846.17799497
entropy T*S EENTRO = 0.01442577
eigenvalues EBANDS = -567.02742692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36286962 eV
energy without entropy = -91.37729539 energy(sigma->0) = -91.36767821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4353828E-03 (-0.5375812E-05)
number of electron 49.9999915 magnetization
augmentation part 2.0637244 magnetization
Broyden mixing:
rms(total) = 0.12718E-02 rms(broyden)= 0.12715E-02
rms(prec ) = 0.16587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0419
7.0525 3.5319 2.6141 2.3333 1.6913 1.0665 1.0665 1.1224 1.1224 0.9228
0.9893 0.9893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3034.88948477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81362036
PAW double counting = 5907.86252882 -5846.41911227
entropy T*S EENTRO = 0.01443732
eigenvalues EBANDS = -567.03120660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36330500 eV
energy without entropy = -91.37774232 energy(sigma->0) = -91.36811744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2575687E-03 (-0.4422976E-05)
number of electron 49.9999915 magnetization
augmentation part 2.0635429 magnetization
Broyden mixing:
rms(total) = 0.81809E-03 rms(broyden)= 0.81759E-03
rms(prec ) = 0.10061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0584
7.3602 4.2014 2.6596 2.4289 1.7903 0.9871 0.9871 1.1649 1.1649 1.0897
1.0897 0.9178 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3034.86562126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81262935
PAW double counting = 5907.81398540 -5846.37068132
entropy T*S EENTRO = 0.01444346
eigenvalues EBANDS = -567.05423035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36356257 eV
energy without entropy = -91.37800603 energy(sigma->0) = -91.36837706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5279968E-04 (-0.6648392E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0633955 magnetization
Broyden mixing:
rms(total) = 0.45138E-03 rms(broyden)= 0.45125E-03
rms(prec ) = 0.59524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0554
7.6046 4.3947 2.7382 2.4124 1.9101 1.0620 1.0620 1.1966 1.1966 1.1428
1.1428 0.9508 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3034.87793591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81363449
PAW double counting = 5908.79571077 -5847.35279457
entropy T*S EENTRO = 0.01444333
eigenvalues EBANDS = -567.04258562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36361537 eV
energy without entropy = -91.37805871 energy(sigma->0) = -91.36842982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3119437E-04 (-0.5818187E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0633310 magnetization
Broyden mixing:
rms(total) = 0.17880E-03 rms(broyden)= 0.17843E-03
rms(prec ) = 0.25384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0774
7.8764 4.6994 2.7294 2.7294 1.9909 1.8323 1.0429 1.0429 1.1255 1.1255
1.0832 1.0832 0.9159 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3034.88137580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81406680
PAW double counting = 5908.76283900 -5847.32001517
entropy T*S EENTRO = 0.01443918
eigenvalues EBANDS = -567.03951271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36364657 eV
energy without entropy = -91.37808574 energy(sigma->0) = -91.36845963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1611744E-04 (-0.3649294E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0633642 magnetization
Broyden mixing:
rms(total) = 0.25872E-03 rms(broyden)= 0.25864E-03
rms(prec ) = 0.31960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0379
7.9440 4.7920 2.7733 2.7733 2.1716 1.8031 1.0565 1.0565 1.1275 1.1275
0.9240 0.9240 1.0342 1.0342 1.0321 1.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3034.87356628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81362369
PAW double counting = 5908.66210143 -5847.21921774
entropy T*S EENTRO = 0.01443762
eigenvalues EBANDS = -567.04695353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36366268 eV
energy without entropy = -91.37810030 energy(sigma->0) = -91.36847522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2267994E-05 (-0.5558313E-07)
number of electron 49.9999915 magnetization
augmentation part 2.0633642 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.65076094
-Hartree energ DENC = -3034.87411418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81366139
PAW double counting = 5908.71043159 -5847.26752648
entropy T*S EENTRO = 0.01443846
eigenvalues EBANDS = -567.04646787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36366495 eV
energy without entropy = -91.37810342 energy(sigma->0) = -91.36847777
--------------------------------------------------------------------------------------------------------
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 -79.7084 2 -79.7191 3 -79.7341 4 -79.7513 5 -93.1494
6 -93.1390 7 -93.1651 8 -93.1468 9 -39.6759 10 -39.6507
11 -39.6918 12 -39.6509 13 -39.6984 14 -39.7065 15 -40.4117
16 -39.6755 17 -39.6629 18 -40.4140
E-fermi : -5.7144 XC(G=0): -2.6023 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3289 2.00000
2 -23.8093 2.00000
3 -23.8002 2.00000
4 -23.2570 2.00000
5 -14.3149 2.00000
6 -13.1102 2.00000
7 -13.0426 2.00000
8 -11.0907 2.00000
9 -10.2708 2.00000
10 -9.6506 2.00000
11 -9.3673 2.00000
12 -9.1931 2.00000
13 -9.1221 2.00000
14 -9.0668 2.00000
15 -8.8049 2.00000
16 -8.5300 2.00000
17 -8.1407 2.00000
18 -7.6699 2.00000
19 -7.6215 2.00000
20 -7.1935 2.00000
21 -6.9944 2.00000
22 -6.8698 2.00000
23 -6.2120 2.00245
24 -6.1707 2.00581
25 -5.8768 1.98596
26 0.1685 0.00000
27 0.3936 0.00000
28 0.5255 0.00000
29 0.5721 0.00000
30 0.7544 0.00000
31 1.2974 0.00000
32 1.4075 0.00000
33 1.4954 0.00000
34 1.5867 0.00000
35 1.7766 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3294 2.00000
2 -23.8097 2.00000
3 -23.8007 2.00000
4 -23.2575 2.00000
5 -14.3152 2.00000
6 -13.1107 2.00000
7 -13.0428 2.00000
8 -11.0913 2.00000
9 -10.2691 2.00000
10 -9.6529 2.00000
11 -9.3670 2.00000
12 -9.1944 2.00000
13 -9.1227 2.00000
14 -9.0672 2.00000
15 -8.8051 2.00000
16 -8.5304 2.00000
17 -8.1415 2.00000
18 -7.6703 2.00000
19 -7.6227 2.00000
20 -7.1947 2.00000
21 -6.9950 2.00000
22 -6.8708 2.00000
23 -6.2090 2.00261
24 -6.1713 2.00575
25 -5.8839 2.00225
26 0.2958 0.00000
27 0.3414 0.00000
28 0.5546 0.00000
29 0.6905 0.00000
30 0.7371 0.00000
31 0.9631 0.00000
32 1.4031 0.00000
33 1.5627 0.00000
34 1.6804 0.00000
35 1.6969 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3294 2.00000
2 -23.8099 2.00000
3 -23.8007 2.00000
4 -23.2574 2.00000
5 -14.3146 2.00000
6 -13.1119 2.00000
7 -13.0431 2.00000
8 -11.0902 2.00000
9 -10.2460 2.00000
10 -9.6282 2.00000
11 -9.4523 2.00000
12 -9.2834 2.00000
13 -9.1645 2.00000
14 -8.9257 2.00000
15 -8.7428 2.00000
16 -8.5307 2.00000
17 -8.1706 2.00000
18 -7.6702 2.00000
19 -7.6219 2.00000
20 -7.1957 2.00000
21 -6.9933 2.00000
22 -6.8824 2.00000
23 -6.2116 2.00247
24 -6.1736 2.00550
25 -5.8740 1.97887
26 0.2628 0.00000
27 0.4306 0.00000
28 0.4904 0.00000
29 0.6635 0.00000
30 0.9346 0.00000
31 1.0628 0.00000
32 1.3013 0.00000
33 1.5339 0.00000
34 1.6084 0.00000
35 1.7220 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3294 2.00000
2 -23.8097 2.00000
3 -23.8007 2.00000
4 -23.2575 2.00000
5 -14.3151 2.00000
6 -13.1105 2.00000
7 -13.0428 2.00000
8 -11.0912 2.00000
9 -10.2708 2.00000
10 -9.6511 2.00000
11 -9.3677 2.00000
12 -9.1937 2.00000
13 -9.1227 2.00000
14 -9.0678 2.00000
15 -8.8053 2.00000
16 -8.5296 2.00000
17 -8.1417 2.00000
18 -7.6706 2.00000
19 -7.6225 2.00000
20 -7.1948 2.00000
21 -6.9937 2.00000
22 -6.8707 2.00000
23 -6.2124 2.00242
24 -6.1725 2.00561
25 -5.8787 1.99068
26 0.2601 0.00000
27 0.4403 0.00000
28 0.5174 0.00000
29 0.6900 0.00000
30 0.7438 0.00000
31 0.8560 0.00000
32 1.3182 0.00000
33 1.5187 0.00000
34 1.6734 0.00000
35 1.7550 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3294 2.00000
2 -23.8098 2.00000
3 -23.8006 2.00000
4 -23.2575 2.00000
5 -14.3146 2.00000
6 -13.1121 2.00000
7 -13.0431 2.00000
8 -11.0901 2.00000
9 -10.2440 2.00000
10 -9.6300 2.00000
11 -9.4518 2.00000
12 -9.2834 2.00000
13 -9.1652 2.00000
14 -8.9257 2.00000
15 -8.7425 2.00000
16 -8.5304 2.00000
17 -8.1707 2.00000
18 -7.6700 2.00000
19 -7.6221 2.00000
20 -7.1960 2.00000
21 -6.9934 2.00000
22 -6.8822 2.00000
23 -6.2085 2.00264
24 -6.1730 2.00556
25 -5.8803 1.99436
26 0.3263 0.00000
27 0.5168 0.00000
28 0.5314 0.00000
29 0.6530 0.00000
30 0.9181 0.00000
31 1.0921 0.00000
32 1.2507 0.00000
33 1.4609 0.00000
34 1.5064 0.00000
35 1.6294 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3293 2.00000
2 -23.8098 2.00000
3 -23.8007 2.00000
4 -23.2574 2.00000
5 -14.3146 2.00000
6 -13.1119 2.00000
7 -13.0430 2.00000
8 -11.0903 2.00000
9 -10.2457 2.00000
10 -9.6283 2.00000
11 -9.4522 2.00000
12 -9.2833 2.00000
13 -9.1651 2.00000
14 -8.9260 2.00000
15 -8.7426 2.00000
16 -8.5297 2.00000
17 -8.1711 2.00000
18 -7.6703 2.00000
19 -7.6221 2.00000
20 -7.1958 2.00000
21 -6.9921 2.00000
22 -6.8821 2.00000
23 -6.2112 2.00249
24 -6.1745 2.00539
25 -5.8752 1.98207
26 0.3579 0.00000
27 0.3856 0.00000
28 0.5560 0.00000
29 0.7196 0.00000
30 0.9312 0.00000
31 1.0353 0.00000
32 1.2653 0.00000
33 1.3652 0.00000
34 1.5387 0.00000
35 1.7241 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3294 2.00000
2 -23.8097 2.00000
3 -23.8006 2.00000
4 -23.2576 2.00000
5 -14.3152 2.00000
6 -13.1107 2.00000
7 -13.0428 2.00000
8 -11.0913 2.00000
9 -10.2688 2.00000
10 -9.6528 2.00000
11 -9.3670 2.00000
12 -9.1945 2.00000
13 -9.1227 2.00000
14 -9.0678 2.00000
15 -8.8050 2.00000
16 -8.5293 2.00000
17 -8.1420 2.00000
18 -7.6703 2.00000
19 -7.6227 2.00000
20 -7.1952 2.00000
21 -6.9939 2.00000
22 -6.8705 2.00000
23 -6.2087 2.00263
24 -6.1722 2.00564
25 -5.8851 2.00500
26 0.2831 0.00000
27 0.4016 0.00000
28 0.5374 0.00000
29 0.7302 0.00000
30 0.8689 0.00000
31 1.0738 0.00000
32 1.1832 0.00000
33 1.4030 0.00000
34 1.6269 0.00000
35 1.7306 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3290 2.00000
2 -23.8094 2.00000
3 -23.8002 2.00000
4 -23.2571 2.00000
5 -14.3145 2.00000
6 -13.1119 2.00000
7 -13.0428 2.00000
8 -11.0897 2.00000
9 -10.2436 2.00000
10 -9.6298 2.00000
11 -9.4513 2.00000
12 -9.2830 2.00000
13 -9.1654 2.00000
14 -8.9255 2.00000
15 -8.7421 2.00000
16 -8.5291 2.00000
17 -8.1709 2.00000
18 -7.6694 2.00000
19 -7.6216 2.00000
20 -7.1955 2.00000
21 -6.9919 2.00000
22 -6.8813 2.00000
23 -6.2075 2.00270
24 -6.1737 2.00548
25 -5.8809 1.99567
26 0.3530 0.00000
27 0.4749 0.00000
28 0.5482 0.00000
29 0.6826 0.00000
30 1.0347 0.00000
31 1.2185 0.00000
32 1.2507 0.00000
33 1.4408 0.00000
34 1.5447 0.00000
35 1.6329 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
13.684 -16.767 -0.039 -0.018 0.001 0.049 0.023 -0.002
-16.767 20.574 0.049 0.023 -0.002 -0.062 -0.030 0.002
-0.039 0.049 -10.249 0.013 -0.037 12.661 -0.017 0.049
-0.018 0.023 0.013 -10.255 0.064 -0.017 12.669 -0.086
0.001 -0.002 -0.037 0.064 -10.351 0.049 -0.086 12.797
0.049 -0.062 12.661 -0.017 0.049 -15.559 0.022 -0.066
0.023 -0.030 -0.017 12.669 -0.086 0.022 -15.569 0.116
-0.002 0.002 0.049 -0.086 12.797 -0.066 0.116 -15.742
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.137 0.062 -0.004 0.055 0.025 -0.002
0.577 0.140 0.126 0.060 -0.006 0.025 0.012 -0.001
0.137 0.126 2.262 -0.029 0.074 0.276 -0.018 0.050
0.062 0.060 -0.029 2.296 -0.124 -0.018 0.289 -0.087
-0.004 -0.006 0.074 -0.124 2.473 0.050 -0.088 0.417
0.055 0.025 0.276 -0.018 0.050 0.038 -0.005 0.014
0.025 0.012 -0.018 0.289 -0.088 -0.005 0.042 -0.025
-0.002 -0.001 0.050 -0.087 0.417 0.014 -0.025 0.079
------------------------ 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 128.19673 1233.51223 -294.06030 -35.93375 -36.31145 -733.27316
Hartree 825.31088 1680.51180 529.05063 -32.49815 -23.31752 -473.47726
E(xc) -204.57458 -203.96712 -204.84990 0.05683 -0.08488 -0.66151
Local -1532.19527 -3471.02913 -825.08962 70.87665 56.44741 1181.17600
n-local 14.88415 13.94474 15.40939 -0.43016 0.30208 0.99817
augment 7.63395 6.97472 7.96880 0.00531 0.04893 0.79336
Kinetic 750.35120 729.66146 761.07359 -1.96627 3.02382 24.23856
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8598908 -2.8582367 -2.9643527 0.1104594 0.1083860 -0.2058350
in kB -4.5820522 -4.5794020 -4.7494187 0.1769755 0.1736535 -0.3297841
external PRESSURE = -4.6369576 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.183E+03 0.573E+02 0.347E+02 -.199E+03 -.648E+02 -.743E+00 0.158E+02 0.758E+01 0.495E-04 0.218E-03 0.276E-03
-.129E+03 -.443E+02 0.159E+03 0.134E+03 0.457E+02 -.176E+03 -.439E+01 -.152E+01 0.175E+02 0.115E-03 0.211E-03 -.358E-03
0.839E+02 0.569E+02 -.187E+03 -.817E+02 -.624E+02 0.206E+03 -.221E+01 0.557E+01 -.191E+02 -.660E-04 -.450E-05 0.510E-03
0.882E+02 -.158E+03 0.168E+02 -.100E+03 0.168E+03 -.250E+02 0.121E+02 -.988E+01 0.816E+01 -.507E-04 0.262E-03 0.535E-04
0.113E+03 0.139E+03 -.177E+02 -.116E+03 -.141E+03 0.176E+02 0.268E+01 0.234E+01 0.657E-01 -.781E-03 0.275E-03 0.790E-03
-.166E+03 0.799E+02 0.414E+02 0.170E+03 -.814E+02 -.413E+02 -.319E+01 0.158E+01 -.162E+00 0.639E-03 0.790E-03 -.355E-03
0.106E+03 -.908E+02 -.132E+03 -.107E+03 0.926E+02 0.134E+03 0.165E+01 -.189E+01 -.214E+01 0.178E-03 -.205E-03 -.672E-04
-.758E+02 -.155E+03 0.602E+02 0.774E+02 0.158E+03 -.608E+02 -.168E+01 -.295E+01 0.630E+00 -.120E-03 -.264E-03 0.729E-05
0.930E+01 0.408E+02 -.310E+02 -.928E+01 -.434E+02 0.330E+02 -.139E-01 0.256E+01 -.195E+01 -.565E-04 -.358E-04 0.610E-04
0.450E+02 0.154E+02 0.270E+02 -.475E+02 -.155E+02 -.290E+02 0.241E+01 0.103E+00 0.203E+01 -.626E-04 0.210E-06 0.356E-04
-.289E+02 0.256E+02 0.400E+02 0.301E+02 -.271E+02 -.427E+02 -.114E+01 0.146E+01 0.265E+01 0.514E-04 0.662E-05 -.675E-04
-.453E+02 0.933E+01 -.282E+02 0.475E+02 -.933E+01 0.305E+02 -.211E+01 0.201E-01 -.235E+01 0.552E-04 0.397E-04 0.268E-04
0.506E+02 -.169E+02 -.896E+01 -.538E+02 0.176E+02 0.869E+01 0.311E+01 -.670E+00 0.288E+00 0.984E-05 -.876E-05 0.407E-04
-.654E+01 -.234E+02 -.488E+02 0.779E+01 0.246E+02 0.516E+02 -.124E+01 -.116E+01 -.270E+01 0.551E-05 0.825E-05 0.231E-04
-.118E+00 -.130E+02 0.180E+02 0.253E+01 0.168E+02 -.202E+02 -.242E+01 -.382E+01 0.218E+01 0.508E-05 -.552E-04 0.363E-04
0.309E+01 -.319E+02 0.430E+02 -.387E+01 0.335E+02 -.456E+02 0.815E+00 -.165E+01 0.265E+01 0.118E-04 0.122E-04 -.141E-04
-.389E+02 -.331E+02 -.183E+02 0.411E+02 0.346E+02 0.200E+02 -.219E+01 -.149E+01 -.173E+01 -.386E-04 -.208E-05 -.237E-05
0.222E+02 0.825E+01 -.193E+01 -.246E+02 -.121E+02 0.408E+01 0.243E+01 0.386E+01 -.216E+01 0.558E-04 0.169E-04 0.136E-04
-----------------------------------------------------------------------------------------------
-.390E+01 -.832E+01 -.114E+02 0.959E-13 -.870E-13 -.782E-13 0.389E+01 0.830E+01 0.115E+02 0.164E-05 0.127E-02 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72637 2.14955 4.94216 -0.153128 -0.068065 0.068340
5.70517 4.51135 4.05378 0.035616 -0.123865 0.001906
3.22463 3.49595 6.75514 -0.002102 0.070164 -0.000810
3.75475 5.79665 5.42772 0.046198 0.010911 -0.063455
3.33283 2.14977 5.81617 0.024845 -0.049254 -0.043107
6.06605 2.95635 4.45662 0.034403 0.098321 -0.048630
3.00689 5.12845 6.72528 -0.038981 -0.066245 0.035550
5.11907 5.96879 4.52471 -0.044544 0.064861 0.012792
3.33953 0.96883 6.71624 0.014559 0.025718 0.010908
2.19078 2.10711 4.85954 0.005297 0.009996 0.011128
6.58997 2.28482 3.24334 0.007171 -0.007019 -0.027810
7.05927 2.95235 5.56589 0.028674 0.022950 0.016942
1.55942 5.43889 6.59466 -0.018546 -0.005668 0.017614
3.58696 5.66899 7.98253 0.004852 0.007195 0.012415
3.15156 9.16154 4.33902 -0.015768 -0.015828 -0.003845
4.74859 6.73007 3.30504 0.033833 -0.016419 0.011273
6.14998 6.66818 5.34029 0.024656 0.017629 0.000591
2.78906 8.58753 4.66244 0.012965 0.024617 -0.011802
-----------------------------------------------------------------------------------
total drift: -0.015835 -0.016748 0.013208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3636649524 eV
energy without entropy= -91.3781034157 energy(sigma->0) = -91.36847777
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.235 2.975 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.235 2.977 0.005 4.217
5 0.672 0.955 0.305 1.932
6 0.672 0.957 0.308 1.937
7 0.673 0.957 0.306 1.936
8 0.672 0.956 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.480
User time (sec): 157.684
System time (sec): 0.796
Elapsed time (sec): 158.674
Maximum memory used (kb): 893224.
Average memory used (kb): N/A
Minor page faults: 170883
Major page faults: 0
Voluntary context switches: 2904