iterations/neb0_image08_iter121_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 02:07:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.221 0.489- 6 1.64 5 1.65
2 0.566 0.459 0.403- 8 1.64 6 1.64
3 0.326 0.351 0.678- 7 1.65 5 1.65
4 0.372 0.581 0.545- 7 1.64 8 1.65
5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.605 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.604 0.453- 16 1.48 17 1.50 2 1.64 4 1.65
9 0.329 0.098 0.661- 5 1.49
10 0.216 0.227 0.483- 5 1.49
11 0.663 0.239 0.326- 6 1.48
12 0.700 0.313 0.560- 6 1.49
13 0.154 0.540 0.665- 7 1.49
14 0.357 0.569 0.801- 7 1.49
15 0.333 0.858 0.425- 18 0.76
16 0.473 0.680 0.331- 8 1.48
17 0.609 0.676 0.536- 8 1.50
18 0.297 0.816 0.476- 15 0.76
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)
0.471225980 0.220773270 0.489474410
0.565800370 0.459369840 0.402519080
0.325947330 0.350735790 0.678311530
0.371853140 0.580666370 0.544828000
0.331947120 0.220782370 0.577224860
0.604840270 0.305780600 0.445442230
0.299863630 0.513249010 0.675814320
0.507523510 0.604021470 0.453404060
0.328640400 0.098174710 0.661231150
0.216423470 0.227002870 0.482846310
0.662545620 0.239271980 0.326139960
0.700142550 0.312899520 0.559894230
0.154028320 0.539944320 0.665343500
0.357035570 0.569156700 0.801206480
0.332616200 0.858499920 0.424545190
0.473385070 0.680202340 0.330748490
0.609302480 0.675974310 0.536171520
0.296965160 0.816012610 0.475912620
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)
0.47122598 0.22077327 0.48947441
0.56580037 0.45936984 0.40251908
0.32594733 0.35073579 0.67831153
0.37185314 0.58066637 0.54482800
0.33194712 0.22078237 0.57722486
0.60484027 0.30578060 0.44544223
0.29986363 0.51324901 0.67581432
0.50752351 0.60402147 0.45340406
0.32864040 0.09817471 0.66123115
0.21642347 0.22700287 0.48284631
0.66254562 0.23927198 0.32613996
0.70014255 0.31289952 0.55989423
0.15402832 0.53994432 0.66534350
0.35703557 0.56915670 0.80120648
0.33261620 0.85849992 0.42454519
0.47338507 0.68020234 0.33074849
0.60930248 0.67597431 0.53617152
0.29696516 0.81601261 0.47591262
position of ions in cartesian coordinates (Angst):
4.71225980 2.20773270 4.89474410
5.65800370 4.59369840 4.02519080
3.25947330 3.50735790 6.78311530
3.71853140 5.80666370 5.44828000
3.31947120 2.20782370 5.77224860
6.04840270 3.05780600 4.45442230
2.99863630 5.13249010 6.75814320
5.07523510 6.04021470 4.53404060
3.28640400 0.98174710 6.61231150
2.16423470 2.27002870 4.82846310
6.62545620 2.39271980 3.26139960
7.00142550 3.12899520 5.59894230
1.54028320 5.39944320 6.65343500
3.57035570 5.69156700 8.01206480
3.32616200 8.58499920 4.24545190
4.73385070 6.80202340 3.30748490
6.09302480 6.75974310 5.36171520
2.96965160 8.16012610 4.75912620
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4059 (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) : 0.3750536E+03 (-0.1427794E+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 = 1085.77442975
-Hartree energ DENC = -2877.36340722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12865876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00611444
eigenvalues EBANDS = -266.21699799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.05361572 eV
energy without entropy = 375.04750129 energy(sigma->0) = 375.05157758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3717404E+03 (-0.3588643E+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 = 1085.77442975
-Hartree energ DENC = -2877.36340722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12865876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00470147
eigenvalues EBANDS = -637.95602155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31317920 eV
energy without entropy = 3.30847773 energy(sigma->0) = 3.31161205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1000531E+03 (-0.9971397E+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 = 1085.77442975
-Hartree energ DENC = -2877.36340722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12865876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01523772
eigenvalues EBANDS = -738.01969808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73996108 eV
energy without entropy = -96.75519880 energy(sigma->0) = -96.74504032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4408871E+01 (-0.4398299E+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 = 1085.77442975
-Hartree energ DENC = -2877.36340722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12865876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01963742
eigenvalues EBANDS = -742.43296870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14883200 eV
energy without entropy = -101.16846942 energy(sigma->0) = -101.15537781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8734422E-01 (-0.8731044E-01)
number of electron 50.0000107 magnetization
augmentation part 2.6981501 magnetization
Broyden mixing:
rms(total) = 0.22661E+01 rms(broyden)= 0.22652E+01
rms(prec ) = 0.27686E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -2877.36340722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12865876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01924386
eigenvalues EBANDS = -742.51991936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23617623 eV
energy without entropy = -101.25542008 energy(sigma->0) = -101.24259084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8625206E+01 (-0.3083253E+01)
number of electron 50.0000089 magnetization
augmentation part 2.1299896 magnetization
Broyden mixing:
rms(total) = 0.11864E+01 rms(broyden)= 0.11861E+01
rms(prec ) = 0.13186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -2979.16264821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93590365
PAW double counting = 3153.23198841 -3091.61841056
entropy T*S EENTRO = 0.01984385
eigenvalues EBANDS = -637.42722850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61097042 eV
energy without entropy = -92.63081428 energy(sigma->0) = -92.61758504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8583590E+00 (-0.1707032E+00)
number of electron 50.0000088 magnetization
augmentation part 2.0432688 magnetization
Broyden mixing:
rms(total) = 0.47983E+00 rms(broyden)= 0.47976E+00
rms(prec ) = 0.58396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1171 1.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3005.60565089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10280508
PAW double counting = 4863.54340397 -4802.05437120
entropy T*S EENTRO = 0.01704621
eigenvalues EBANDS = -612.16542550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75261139 eV
energy without entropy = -91.76965760 energy(sigma->0) = -91.75829346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3766171E+00 (-0.5520750E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0628750 magnetization
Broyden mixing:
rms(total) = 0.16272E+00 rms(broyden)= 0.16270E+00
rms(prec ) = 0.22216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.1928 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3021.19202844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39435314
PAW double counting = 5626.85874067 -5565.37876071
entropy T*S EENTRO = 0.01518675
eigenvalues EBANDS = -597.48306666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37599430 eV
energy without entropy = -91.39118105 energy(sigma->0) = -91.38105655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8255387E-01 (-0.1307392E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0649487 magnetization
Broyden mixing:
rms(total) = 0.42306E-01 rms(broyden)= 0.42285E-01
rms(prec ) = 0.85732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5904
2.4584 1.0970 1.0970 1.7091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3037.00926988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39514988
PAW double counting = 5929.15082418 -5867.72434197
entropy T*S EENTRO = 0.01511175
eigenvalues EBANDS = -582.53049534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29344043 eV
energy without entropy = -91.30855219 energy(sigma->0) = -91.29847768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8897981E-02 (-0.4630824E-02)
number of electron 50.0000088 magnetization
augmentation part 2.0542299 magnetization
Broyden mixing:
rms(total) = 0.30539E-01 rms(broyden)= 0.30526E-01
rms(prec ) = 0.53287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
2.4966 2.4966 0.9518 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3047.13221688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79364482
PAW double counting = 5943.58761464 -5882.17666255
entropy T*S EENTRO = 0.01554546
eigenvalues EBANDS = -572.78204890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28454245 eV
energy without entropy = -91.30008791 energy(sigma->0) = -91.28972427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4689641E-02 (-0.1359539E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0617522 magnetization
Broyden mixing:
rms(total) = 0.15035E-01 rms(broyden)= 0.15026E-01
rms(prec ) = 0.30065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
2.7905 1.9529 1.9529 0.9508 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3048.27478519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69115238
PAW double counting = 5856.94494376 -5795.48541629
entropy T*S EENTRO = 0.01545694
eigenvalues EBANDS = -571.59016462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28923209 eV
energy without entropy = -91.30468903 energy(sigma->0) = -91.29438440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2881641E-02 (-0.2928928E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0621546 magnetization
Broyden mixing:
rms(total) = 0.11480E-01 rms(broyden)= 0.11479E-01
rms(prec ) = 0.19673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7686
3.5659 2.5637 1.9668 1.0013 1.0013 1.1406 1.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3051.21833804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79209586
PAW double counting = 5877.77499554 -5816.31343154
entropy T*S EENTRO = 0.01541137
eigenvalues EBANDS = -568.75242786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29211373 eV
energy without entropy = -91.30752510 energy(sigma->0) = -91.29725085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.3514786E-02 (-0.1395632E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0598220 magnetization
Broyden mixing:
rms(total) = 0.46752E-02 rms(broyden)= 0.46723E-02
rms(prec ) = 0.92508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8315
4.2240 2.5208 2.1460 1.3630 0.9413 1.1016 1.1777 1.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3052.78969527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80715915
PAW double counting = 5878.08946339 -5816.62883726
entropy T*S EENTRO = 0.01546794
eigenvalues EBANDS = -567.19876740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29562852 eV
energy without entropy = -91.31109645 energy(sigma->0) = -91.30078450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3350364E-02 (-0.7340017E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0590483 magnetization
Broyden mixing:
rms(total) = 0.37452E-02 rms(broyden)= 0.37423E-02
rms(prec ) = 0.60006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8979
5.3541 2.6487 2.3747 1.4587 0.9093 1.0996 1.0996 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3053.48242433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81708464
PAW double counting = 5885.24892087 -5823.78995051
entropy T*S EENTRO = 0.01551207
eigenvalues EBANDS = -566.51770256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29897888 eV
energy without entropy = -91.31449095 energy(sigma->0) = -91.30414957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1496280E-02 (-0.2045665E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0583559 magnetization
Broyden mixing:
rms(total) = 0.42138E-02 rms(broyden)= 0.42132E-02
rms(prec ) = 0.56588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9581
6.0810 2.7805 2.3423 1.8895 1.1956 1.1956 0.9407 0.9407 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3053.75319667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82514336
PAW double counting = 5888.40757032 -5826.95069996
entropy T*S EENTRO = 0.01549572
eigenvalues EBANDS = -566.25436888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30047516 eV
energy without entropy = -91.31597088 energy(sigma->0) = -91.30564040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1326201E-02 (-0.4164550E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0597213 magnetization
Broyden mixing:
rms(total) = 0.20808E-02 rms(broyden)= 0.20776E-02
rms(prec ) = 0.29331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0030
6.8648 3.2027 2.5393 1.9381 1.1580 1.1580 1.2093 0.9680 0.9466 1.0238
1.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3053.55706373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80828853
PAW double counting = 5879.71437038 -5818.25409153
entropy T*S EENTRO = 0.01545682
eigenvalues EBANDS = -566.43834277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30180136 eV
energy without entropy = -91.31725818 energy(sigma->0) = -91.30695364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3896173E-03 (-0.8494722E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0599025 magnetization
Broyden mixing:
rms(total) = 0.14101E-02 rms(broyden)= 0.14095E-02
rms(prec ) = 0.18526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
6.9892 3.3199 2.5877 2.1421 1.5408 1.0383 1.0383 1.1215 1.1215 0.9015
0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3053.55843804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80766008
PAW double counting = 5880.59223370 -5819.13232284
entropy T*S EENTRO = 0.01547576
eigenvalues EBANDS = -566.43638059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30219098 eV
energy without entropy = -91.31766674 energy(sigma->0) = -91.30734956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2688818E-03 (-0.4352248E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0598169 magnetization
Broyden mixing:
rms(total) = 0.12067E-02 rms(broyden)= 0.12064E-02
rms(prec ) = 0.14761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0168
7.2270 4.0222 2.6176 2.4399 1.7899 1.1640 1.1640 1.0855 1.0855 0.9145
0.9145 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3053.52087427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80572381
PAW double counting = 5879.94616364 -5818.48619853
entropy T*S EENTRO = 0.01547912
eigenvalues EBANDS = -566.47233456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30245986 eV
energy without entropy = -91.31793898 energy(sigma->0) = -91.30761957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9570789E-04 (-0.1252127E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0595962 magnetization
Broyden mixing:
rms(total) = 0.56328E-03 rms(broyden)= 0.56311E-03
rms(prec ) = 0.73036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0194
7.5721 4.3104 2.7634 2.3236 1.9031 0.9789 0.9789 1.1705 1.1705 1.1122
1.1122 0.9418 0.9673 0.9673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3053.53230594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80682249
PAW double counting = 5881.16642314 -5819.70698809
entropy T*S EENTRO = 0.01548006
eigenvalues EBANDS = -566.46156817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30255557 eV
energy without entropy = -91.31803562 energy(sigma->0) = -91.30771559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3184930E-04 (-0.7602227E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0594909 magnetization
Broyden mixing:
rms(total) = 0.14939E-03 rms(broyden)= 0.14878E-03
rms(prec ) = 0.23115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0380
7.8055 4.5962 2.6897 2.6897 1.8318 1.8318 0.9625 0.9625 1.1584 1.1584
1.0981 1.0981 0.9214 0.9214 0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3053.54124081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80763517
PAW double counting = 5881.47236718 -5820.01307357
entropy T*S EENTRO = 0.01547525
eigenvalues EBANDS = -566.45333158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30258742 eV
energy without entropy = -91.31806267 energy(sigma->0) = -91.30774584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2433875E-04 (-0.6171200E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0595110 magnetization
Broyden mixing:
rms(total) = 0.32242E-03 rms(broyden)= 0.32229E-03
rms(prec ) = 0.40461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
7.8874 4.8054 2.7424 2.7424 1.9924 1.8787 0.9687 0.9687 1.1499 1.1499
1.0616 1.0616 0.9171 0.9171 0.8740 0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3053.53346628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80724229
PAW double counting = 5881.36555251 -5819.90618143
entropy T*S EENTRO = 0.01547316
eigenvalues EBANDS = -566.46081295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30261176 eV
energy without entropy = -91.31808491 energy(sigma->0) = -91.30776948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3711402E-05 (-0.9455430E-07)
number of electron 50.0000089 magnetization
augmentation part 2.0595110 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.77442975
-Hartree energ DENC = -3053.53442061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80729541
PAW double counting = 5881.42092707 -5819.96156678
entropy T*S EENTRO = 0.01547400
eigenvalues EBANDS = -566.45990550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30261547 eV
energy without entropy = -91.31808947 energy(sigma->0) = -91.30777347
--------------------------------------------------------------------------------------------------------
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 -79.6909 2 -79.6996 3 -79.7093 4 -79.7498 5 -93.1482
6 -93.1291 7 -93.1552 8 -93.1741 9 -39.6877 10 -39.6447
11 -39.6996 12 -39.6559 13 -39.6909 14 -39.7047 15 -40.3476
16 -39.6891 17 -39.6773 18 -40.3704
E-fermi : -5.7426 XC(G=0): -2.5918 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3236 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.569 0.051 0.027 -0.003 -0.065 -0.034 0.004
-0.040 0.051 -10.248 0.012 -0.038 12.660 -0.016 0.051
-0.021 0.027 0.012 -10.252 0.062 -0.016 12.664 -0.082
0.002 -0.003 -0.038 0.062 -10.348 0.051 -0.082 12.792
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0.027 -0.034 -0.016 12.664 -0.082 0.021 -15.563 0.111
-0.003 0.004 0.051 -0.082 12.792 -0.069 0.111 -15.736
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.141 0.071 -0.008 0.057 0.029 -0.003
0.573 0.139 0.131 0.068 -0.008 0.026 0.013 -0.002
0.141 0.131 2.263 -0.027 0.075 0.278 -0.017 0.053
0.071 0.068 -0.027 2.290 -0.119 -0.017 0.286 -0.084
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-0.003 -0.002 0.053 -0.084 0.414 0.015 -0.024 0.078
------------------------ 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 105.43040 1222.15190 -241.81001 -47.46092 -49.12035 -730.29742
Hartree 810.07782 1675.77609 567.68008 -42.09702 -33.88103 -473.33456
E(xc) -204.53528 -203.99306 -204.73931 0.00923 -0.10722 -0.66954
Local -1494.58520 -3457.79359 -912.87581 91.33504 79.44670 1178.30790
n-local 14.62904 14.66038 15.27790 -0.12872 0.49706 0.85085
augment 7.64060 6.95906 7.86846 -0.02964 0.03200 0.77836
Kinetic 750.54763 732.51126 757.62130 -2.32107 3.11742 24.48947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2619285 -2.1949127 -3.4443336 -0.6931167 -0.0154303 0.1250594
in kB -5.2261878 -3.5166394 -5.5184332 -1.1104959 -0.0247221 0.2003673
external PRESSURE = -4.7537535 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.188E+03 0.648E+02 0.345E+02 -.205E+03 -.734E+02 -.995E+00 0.165E+02 0.871E+01 0.672E-04 0.412E-03 0.379E-03
-.127E+03 -.451E+02 0.165E+03 0.130E+03 0.467E+02 -.184E+03 -.354E+01 -.156E+01 0.189E+02 0.182E-03 0.336E-03 -.646E-03
0.741E+02 0.651E+02 -.195E+03 -.702E+02 -.716E+02 0.215E+03 -.390E+01 0.644E+01 -.201E+02 -.521E-04 -.670E-04 0.832E-03
0.907E+02 -.151E+03 0.128E+02 -.103E+03 0.160E+03 -.212E+02 0.121E+02 -.851E+01 0.820E+01 -.837E-04 0.276E-03 -.184E-05
0.117E+03 0.141E+03 -.109E+02 -.119E+03 -.143E+03 0.108E+02 0.277E+01 0.200E+01 0.944E-01 -.123E-02 0.476E-03 0.130E-02
-.169E+03 0.797E+02 0.371E+02 0.172E+03 -.805E+02 -.370E+02 -.327E+01 0.796E+00 -.805E-01 0.981E-03 0.141E-02 -.566E-03
0.106E+03 -.889E+02 -.136E+03 -.108E+03 0.904E+02 0.138E+03 0.174E+01 -.156E+01 -.218E+01 0.281E-03 -.390E-03 -.151E-03
-.749E+02 -.156E+03 0.560E+02 0.768E+02 0.159E+03 -.571E+02 -.202E+01 -.274E+01 0.121E+01 -.128E-03 -.559E-03 -.221E-04
0.108E+02 0.419E+02 -.281E+02 -.109E+02 -.445E+02 0.299E+02 0.723E-01 0.264E+01 -.181E+01 -.815E-04 -.670E-04 0.107E-03
0.457E+02 0.142E+02 0.275E+02 -.480E+02 -.141E+02 -.295E+02 0.243E+01 -.124E+00 0.199E+01 -.122E-03 0.691E-05 0.307E-04
-.306E+02 0.254E+02 0.391E+02 0.318E+02 -.269E+02 -.417E+02 -.125E+01 0.144E+01 0.261E+01 0.889E-04 0.225E-04 -.112E-03
-.452E+02 0.763E+01 -.295E+02 0.472E+02 -.755E+01 0.319E+02 -.201E+01 -.161E+00 -.241E+01 0.100E-03 0.700E-04 0.563E-04
0.511E+02 -.156E+02 -.101E+02 -.543E+02 0.162E+02 0.989E+01 0.313E+01 -.569E+00 0.222E+00 -.222E-04 -.106E-04 0.462E-04
-.627E+01 -.236E+02 -.488E+02 0.751E+01 0.248E+02 0.515E+02 -.122E+01 -.119E+01 -.270E+01 0.176E-04 0.109E-04 0.479E-04
0.521E+00 -.211E+02 0.235E+02 0.168E+01 0.239E+02 -.267E+02 -.234E+01 -.279E+01 0.340E+01 0.152E-04 -.217E-04 0.446E-04
0.197E+01 -.317E+02 0.433E+02 -.275E+01 0.333E+02 -.459E+02 0.731E+00 -.165E+01 0.268E+01 0.177E-04 0.816E-05 -.402E-04
-.386E+02 -.333E+02 -.187E+02 0.407E+02 0.347E+02 0.204E+02 -.212E+01 -.152E+01 -.172E+01 -.223E-04 -.121E-05 0.951E-05
0.240E+02 -.637E+01 -.667E+01 -.264E+02 0.372E+01 0.993E+01 0.237E+01 0.283E+01 -.338E+01 0.456E-04 -.142E-05 0.342E-04
-----------------------------------------------------------------------------------------------
-.271E+01 -.103E+02 -.136E+02 -.426E-13 0.484E-13 0.178E-13 0.271E+01 0.103E+02 0.136E+02 0.550E-04 0.191E-02 0.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71226 2.20773 4.89474 -0.051779 -0.006390 0.072533
5.65800 4.59370 4.02519 0.056606 0.010910 -0.012978
3.25947 3.50736 6.78312 0.023645 -0.014831 0.017052
3.71853 5.80666 5.44828 0.181926 0.109947 -0.180300
3.31947 2.20782 5.77225 0.012071 -0.039054 -0.040573
6.04840 3.05781 4.45442 -0.024081 -0.024174 0.006507
2.99864 5.13249 6.75814 -0.038507 -0.043404 0.061508
5.07524 6.04021 4.53404 -0.094653 0.003405 0.087030
3.28640 0.98175 6.61231 0.018868 0.033728 -0.026269
2.16423 2.27003 4.82846 0.053417 -0.027003 0.011637
6.62546 2.39272 3.26140 0.032328 -0.022961 0.013974
7.00143 3.12900 5.59894 0.006363 -0.078087 0.000383
1.54028 5.39944 6.65343 -0.016350 0.019701 -0.019641
3.57036 5.69157 8.01206 0.024981 0.000681 -0.011769
3.32616 8.58500 4.24545 -0.133828 0.003774 0.119778
4.73385 6.80202 3.30748 -0.046771 -0.018395 0.060161
6.09302 6.75974 5.36172 -0.047295 -0.086826 -0.041464
2.96965 8.16013 4.75913 0.043060 0.178980 -0.117569
-----------------------------------------------------------------------------------
total drift: -0.000170 -0.010295 0.000431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3026154686 eV
energy without entropy= -91.3180894711 energy(sigma->0) = -91.30777347
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
2 1.236 2.976 0.005 4.217
3 1.238 2.968 0.005 4.212
4 1.234 2.975 0.005 4.215
5 0.672 0.953 0.302 1.928
6 0.672 0.957 0.307 1.936
7 0.673 0.958 0.307 1.938
8 0.672 0.952 0.302 1.926
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 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 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
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): 156.790
User time (sec): 155.974
System time (sec): 0.816
Elapsed time (sec): 156.935
Maximum memory used (kb): 895900.
Average memory used (kb): N/A
Minor page faults: 145555
Major page faults: 0
Voluntary context switches: 4302