iterations/neb0_image06_iter234_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 07:25:10
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 0.475 0.231 0.491- 5 1.64 6 1.64
2 0.579 0.482 0.486- 6 1.63 8 1.64
3 0.288 0.351 0.651- 5 1.63 7 1.64
4 0.330 0.578 0.502- 7 1.67 8 1.73
5 0.329 0.218 0.565- 9 1.47 10 1.48 3 1.63 1 1.64
6 0.608 0.323 0.462- 12 1.47 11 1.47 2 1.63 1 1.64
7 0.284 0.515 0.650- 14 1.49 13 1.50 3 1.64 4 1.67
8 0.490 0.614 0.448- 16 1.48 17 1.51 2 1.64 4 1.73
9 0.334 0.107 0.662- 5 1.47
10 0.227 0.189 0.462- 5 1.48
11 0.649 0.307 0.321- 6 1.47
12 0.713 0.289 0.560- 6 1.47
13 0.146 0.546 0.699- 7 1.50
14 0.385 0.574 0.742- 7 1.49
15 0.388 0.812 0.525-
16 0.472 0.643 0.304- 8 1.48
17 0.591 0.718 0.494- 8 1.51
18 0.322 0.776 0.506-
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)
0.474507550 0.231391270 0.490794920
0.578803270 0.481606520 0.486226030
0.288388760 0.350627880 0.650769860
0.329517390 0.577597110 0.501697210
0.329229050 0.217511510 0.565159220
0.608088000 0.322835490 0.462275730
0.283934630 0.514844510 0.649724340
0.490419000 0.614107370 0.448498870
0.334383230 0.107186560 0.662198400
0.227027190 0.189466020 0.461746360
0.648867600 0.307202230 0.321414300
0.712801440 0.289098750 0.559706720
0.146063470 0.545788070 0.699496470
0.384634670 0.574314320 0.742290740
0.388465410 0.811657780 0.525423420
0.472337610 0.643190750 0.304103790
0.590953180 0.717880550 0.493834200
0.321664530 0.776211290 0.505697590
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)
0.47450755 0.23139127 0.49079492
0.57880327 0.48160652 0.48622603
0.28838876 0.35062788 0.65076986
0.32951739 0.57759711 0.50169721
0.32922905 0.21751151 0.56515922
0.60808800 0.32283549 0.46227573
0.28393463 0.51484451 0.64972434
0.49041900 0.61410737 0.44849887
0.33438323 0.10718656 0.66219840
0.22702719 0.18946602 0.46174636
0.64886760 0.30720223 0.32141430
0.71280144 0.28909875 0.55970672
0.14606347 0.54578807 0.69949647
0.38463467 0.57431432 0.74229074
0.38846541 0.81165778 0.52542342
0.47233761 0.64319075 0.30410379
0.59095318 0.71788055 0.49383420
0.32166453 0.77621129 0.50569759
position of ions in cartesian coordinates (Angst):
4.74507550 2.31391270 4.90794920
5.78803270 4.81606520 4.86226030
2.88388760 3.50627880 6.50769860
3.29517390 5.77597110 5.01697210
3.29229050 2.17511510 5.65159220
6.08088000 3.22835490 4.62275730
2.83934630 5.14844510 6.49724340
4.90419000 6.14107370 4.48498870
3.34383230 1.07186560 6.62198400
2.27027190 1.89466020 4.61746360
6.48867600 3.07202230 3.21414300
7.12801440 2.89098750 5.59706720
1.46063470 5.45788070 6.99496470
3.84634670 5.74314320 7.42290740
3.88465410 8.11657780 5.25423420
4.72337610 6.43190750 3.04103790
5.90953180 7.17880550 4.93834200
3.21664530 7.76211290 5.05697590
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
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 : 632
total energy-change (2. order) : 0.3731864E+03 (-0.1431775E+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 = 1144.02193496
-Hartree energ DENC = -2936.40642166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42284619
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01311782
eigenvalues EBANDS = -267.56364039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.18641926 eV
energy without entropy = 373.19953708 energy(sigma->0) = 373.19079187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3689223E+03 (-0.3565446E+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 = 1144.02193496
-Hartree energ DENC = -2936.40642166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42284619
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00345450
eigenvalues EBANDS = -636.50252724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.26410474 eV
energy without entropy = 4.26065023 energy(sigma->0) = 4.26295323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9964527E+02 (-0.9927494E+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 = 1144.02193496
-Hartree energ DENC = -2936.40642166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42284619
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02023376
eigenvalues EBANDS = -736.16457240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38116117 eV
energy without entropy = -95.40139493 energy(sigma->0) = -95.38790576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4732841E+01 (-0.4717995E+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 = 1144.02193496
-Hartree energ DENC = -2936.40642166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42284619
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02977944
eigenvalues EBANDS = -740.90695953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11400261 eV
energy without entropy = -100.14378205 energy(sigma->0) = -100.12392909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9872321E-01 (-0.9867112E-01)
number of electron 50.0000167 magnetization
augmentation part 2.6799423 magnetization
Broyden mixing:
rms(total) = 0.22462E+01 rms(broyden)= 0.22453E+01
rms(prec ) = 0.27476E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -2936.40642166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42284619
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02944765
eigenvalues EBANDS = -741.00535095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21272582 eV
energy without entropy = -100.24217347 energy(sigma->0) = -100.22254171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8515982E+01 (-0.2998873E+01)
number of electron 50.0000140 magnetization
augmentation part 2.1123824 magnetization
Broyden mixing:
rms(total) = 0.11769E+01 rms(broyden)= 0.11765E+01
rms(prec ) = 0.13084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3036.99861156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11819135
PAW double counting = 3127.36216235 -3065.70850568
entropy T*S EENTRO = 0.01738084
eigenvalues EBANDS = -637.14444691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69674347 eV
energy without entropy = -91.71412431 energy(sigma->0) = -91.70253708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8310927E+00 (-0.1735657E+00)
number of electron 50.0000137 magnetization
augmentation part 2.0232078 magnetization
Broyden mixing:
rms(total) = 0.48058E+00 rms(broyden)= 0.48051E+00
rms(prec ) = 0.58551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
1.1207 1.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3063.19466030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21794101
PAW double counting = 4802.12158725 -4740.57960412
entropy T*S EENTRO = 0.01486859
eigenvalues EBANDS = -612.10286937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86565078 eV
energy without entropy = -90.88051937 energy(sigma->0) = -90.87060697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3749798E+00 (-0.5773569E-01)
number of electron 50.0000138 magnetization
augmentation part 2.0467869 magnetization
Broyden mixing:
rms(total) = 0.16478E+00 rms(broyden)= 0.16476E+00
rms(prec ) = 0.22539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.1764 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3078.52044099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45496331
PAW double counting = 5535.70643935 -5474.15831358
entropy T*S EENTRO = 0.01358098
eigenvalues EBANDS = -597.64398617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49067095 eV
energy without entropy = -90.50425193 energy(sigma->0) = -90.49519794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8615990E-01 (-0.1278932E-01)
number of electron 50.0000138 magnetization
augmentation part 2.0471143 magnetization
Broyden mixing:
rms(total) = 0.43220E-01 rms(broyden)= 0.43197E-01
rms(prec ) = 0.87048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
2.3796 1.0876 1.0876 1.5131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3094.72523668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45396530
PAW double counting = 5826.61349892 -5765.12191125
entropy T*S EENTRO = 0.01340329
eigenvalues EBANDS = -582.29531678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40451105 eV
energy without entropy = -90.41791434 energy(sigma->0) = -90.40897881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1004070E-01 (-0.3433046E-02)
number of electron 50.0000138 magnetization
augmentation part 2.0386869 magnetization
Broyden mixing:
rms(total) = 0.28481E-01 rms(broyden)= 0.28472E-01
rms(prec ) = 0.54710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
2.4840 2.4840 0.9560 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3103.39537719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79839171
PAW double counting = 5849.22922604 -5787.74864040
entropy T*S EENTRO = 0.01350183
eigenvalues EBANDS = -573.94865850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39447035 eV
energy without entropy = -90.40797219 energy(sigma->0) = -90.39897097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3919588E-02 (-0.9474539E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0446218 magnetization
Broyden mixing:
rms(total) = 0.15050E-01 rms(broyden)= 0.15042E-01
rms(prec ) = 0.31285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
2.7001 1.9543 1.4877 0.9920 1.1661 1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3106.26655140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77431394
PAW double counting = 5771.22587298 -5709.70496118
entropy T*S EENTRO = 0.01353332
eigenvalues EBANDS = -571.09768375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39838994 eV
energy without entropy = -90.41192327 energy(sigma->0) = -90.40290105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2449009E-02 (-0.3206591E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0415742 magnetization
Broyden mixing:
rms(total) = 0.85321E-02 rms(broyden)= 0.85284E-02
rms(prec ) = 0.20340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6796
3.2285 2.4622 1.9096 1.1109 1.1109 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3109.02004021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88256860
PAW double counting = 5798.58706310 -5737.07079097
entropy T*S EENTRO = 0.01353456
eigenvalues EBANDS = -568.45026018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40083895 eV
energy without entropy = -90.41437351 energy(sigma->0) = -90.40535047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3752629E-02 (-0.1806220E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0434671 magnetization
Broyden mixing:
rms(total) = 0.74854E-02 rms(broyden)= 0.74836E-02
rms(prec ) = 0.12626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
3.5562 2.3885 2.3885 0.9366 1.1173 1.1173 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3110.48488842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86585173
PAW double counting = 5777.02172949 -5715.49086898
entropy T*S EENTRO = 0.01354354
eigenvalues EBANDS = -566.98704508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40459158 eV
energy without entropy = -90.41813512 energy(sigma->0) = -90.40910609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3185501E-02 (-0.1040640E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0422924 magnetization
Broyden mixing:
rms(total) = 0.36288E-02 rms(broyden)= 0.36247E-02
rms(prec ) = 0.68438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8462
5.1681 2.6720 2.1993 1.3406 0.9181 1.1138 1.1138 1.0452 1.0452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3111.46915395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88908277
PAW double counting = 5787.67003268 -5726.14365337
entropy T*S EENTRO = 0.01352583
eigenvalues EBANDS = -566.02469720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40777708 eV
energy without entropy = -90.42130291 energy(sigma->0) = -90.41228569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2042529E-02 (-0.3044182E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0417807 magnetization
Broyden mixing:
rms(total) = 0.35987E-02 rms(broyden)= 0.35980E-02
rms(prec ) = 0.53219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9005
5.9487 2.7088 2.2971 1.8513 1.1039 1.1039 0.9371 0.9371 1.0583 1.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3111.76238548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88880315
PAW double counting = 5789.85184958 -5728.32622659
entropy T*S EENTRO = 0.01353079
eigenvalues EBANDS = -565.73247721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40981961 eV
energy without entropy = -90.42335040 energy(sigma->0) = -90.41432987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1602933E-02 (-0.3271633E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0420529 magnetization
Broyden mixing:
rms(total) = 0.17251E-02 rms(broyden)= 0.17229E-02
rms(prec ) = 0.27352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0197
6.7818 3.2364 2.6067 1.9500 1.3722 1.1293 1.1293 0.9009 0.9603 1.0750
1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3111.80894237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88442630
PAW double counting = 5789.21968834 -5727.69385569
entropy T*S EENTRO = 0.01353488
eigenvalues EBANDS = -565.68336015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41142254 eV
energy without entropy = -90.42495742 energy(sigma->0) = -90.41593417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.7987019E-03 (-0.1056302E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0424586 magnetization
Broyden mixing:
rms(total) = 0.12714E-02 rms(broyden)= 0.12707E-02
rms(prec ) = 0.16399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0009
7.1348 3.5038 2.5891 2.0325 1.5485 1.0307 1.0307 1.1252 1.1252 0.9804
0.9804 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3111.72474871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87844466
PAW double counting = 5788.04679726 -5726.52045493
entropy T*S EENTRO = 0.01352720
eigenvalues EBANDS = -565.76287288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41222124 eV
energy without entropy = -90.42574845 energy(sigma->0) = -90.41673031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2000213E-03 (-0.1811291E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0424659 magnetization
Broyden mixing:
rms(total) = 0.79051E-03 rms(broyden)= 0.79042E-03
rms(prec ) = 0.10335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1012
7.5627 4.1743 2.6206 2.6206 1.7408 1.0807 1.0807 1.1565 1.1565 0.9398
0.9398 1.1212 1.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3111.70434095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87734677
PAW double counting = 5787.84837604 -5726.32198942
entropy T*S EENTRO = 0.01352756
eigenvalues EBANDS = -565.78242742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41242127 eV
energy without entropy = -90.42594883 energy(sigma->0) = -90.41693045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.1532830E-03 (-0.2641929E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0422900 magnetization
Broyden mixing:
rms(total) = 0.24734E-03 rms(broyden)= 0.24680E-03
rms(prec ) = 0.35303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0641
7.6758 4.4249 2.5879 2.5879 1.6990 1.5888 1.0770 1.0770 1.1453 1.1453
0.9317 0.9180 1.0193 1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3111.69099345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87707298
PAW double counting = 5788.13170978 -5726.60548268
entropy T*S EENTRO = 0.01352778
eigenvalues EBANDS = -565.79549511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41257455 eV
energy without entropy = -90.42610233 energy(sigma->0) = -90.41708381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1793781E-04 (-0.2769964E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0422805 magnetization
Broyden mixing:
rms(total) = 0.22293E-03 rms(broyden)= 0.22285E-03
rms(prec ) = 0.29182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0852
7.8447 4.6876 2.6081 2.6081 2.2248 1.6170 1.0836 1.0836 1.1876 1.1876
1.1354 1.1354 0.9172 0.9784 0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3111.69603216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87742805
PAW double counting = 5788.34721837 -5726.82097384
entropy T*S EENTRO = 0.01352666
eigenvalues EBANDS = -565.79084573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41259249 eV
energy without entropy = -90.42611915 energy(sigma->0) = -90.41710137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1730993E-04 (-0.2252564E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0423021 magnetization
Broyden mixing:
rms(total) = 0.78182E-04 rms(broyden)= 0.78097E-04
rms(prec ) = 0.10659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0639
7.9472 4.9338 2.8519 2.6301 2.1414 1.7976 1.0764 1.0764 1.1885 1.1885
1.1236 1.1236 1.0499 1.0499 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3111.69785003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87755541
PAW double counting = 5788.18161945 -5726.65534552
entropy T*S EENTRO = 0.01352587
eigenvalues EBANDS = -565.78920114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41260980 eV
energy without entropy = -90.42613567 energy(sigma->0) = -90.41711842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2584571E-05 (-0.4730126E-07)
number of electron 50.0000138 magnetization
augmentation part 2.0423021 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.02193496
-Hartree energ DENC = -3111.69827122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87755979
PAW double counting = 5788.14081307 -5726.61455042
entropy T*S EENTRO = 0.01352618
eigenvalues EBANDS = -565.78877593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41261238 eV
energy without entropy = -90.42613856 energy(sigma->0) = -90.41712111
--------------------------------------------------------------------------------------------------------
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 -79.7334 2 -79.7203 3 -79.7538 4 -79.5607 5 -93.0534
6 -93.0899 7 -93.1829 8 -93.3921 9 -39.6074 10 -39.6100
11 -39.7579 12 -39.7272 13 -39.7811 14 -39.5656 15 -40.5106
16 -39.7342 17 -39.6973 18 -40.7036
E-fermi : -5.6815 XC(G=0): -2.5610 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3193 2.00000
2 -23.8495 2.00000
3 -23.6812 2.00000
4 -23.1716 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.772 -0.037 -0.022 0.006 0.046 0.028 -0.008
-16.772 20.580 0.047 0.028 -0.008 -0.059 -0.036 0.010
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0.006 -0.008 -0.047 0.052 -10.362 0.063 -0.069 12.812
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 449.17533 1282.43120 -587.58673 -38.81095 -90.93711 -570.03915
Hartree 1082.64210 1718.22111 310.83652 -35.60991 -63.49520 -377.61826
E(xc) -204.24432 -203.82166 -205.02203 -0.01721 0.03176 -0.45042
Local -2104.43241 -3559.69813 -318.07112 74.65312 154.38280 932.53064
n-local 15.69578 14.62092 15.63019 1.66413 -1.54504 0.30626
augment 7.14519 6.88862 7.94390 -0.21998 0.18157 0.48995
Kinetic 740.04265 735.34345 766.29241 -4.68313 2.34024 16.15365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4426312 1.5185688 -2.4438063 -3.0239290 0.9590198 1.3726713
in kB -10.3222376 2.4330165 -3.9154110 -4.8448704 1.5365198 2.1992628
external PRESSURE = -3.9348774 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
-----------------------------------------------------------------------------------------------
-.507E+02 0.186E+03 0.750E+02 0.532E+02 -.201E+03 -.841E+02 -.232E+01 0.150E+02 0.899E+01 0.118E-03 -.380E-03 -.766E-04
-.187E+03 -.667E+02 0.597E-02 0.200E+03 0.728E+02 0.126E+02 -.129E+02 -.610E+01 -.127E+02 -.237E-03 0.235E-03 -.121E-03
0.130E+03 0.678E+02 -.168E+03 -.137E+03 -.737E+02 0.186E+03 0.785E+01 0.614E+01 -.175E+02 -.159E-03 0.155E-03 0.313E-03
0.148E+03 -.116E+03 0.974E+02 -.165E+03 0.121E+03 -.117E+03 0.175E+02 -.540E+01 0.192E+02 0.413E-03 0.209E-03 0.254E-03
0.979E+02 0.154E+03 -.512E+01 -.100E+03 -.157E+03 0.546E+01 0.231E+01 0.299E+01 -.393E+00 0.309E-04 -.953E-04 0.825E-04
-.167E+03 0.805E+02 0.592E+02 0.170E+03 -.804E+02 -.599E+02 -.344E+01 -.183E+00 0.790E+00 -.274E-04 -.245E-03 -.345E-04
0.952E+02 -.911E+02 -.136E+03 -.944E+02 0.930E+02 0.140E+03 -.457E+00 -.179E+01 -.351E+01 0.211E-04 -.473E-04 0.255E-03
-.518E+02 -.154E+03 0.841E+02 0.569E+02 0.155E+03 -.887E+02 -.564E+01 -.108E+01 0.464E+01 -.495E-04 0.261E-03 -.651E-04
0.715E+01 0.412E+02 -.321E+02 -.697E+01 -.439E+02 0.345E+02 -.954E-01 0.245E+01 -.217E+01 -.483E-05 -.461E-04 0.154E-04
0.398E+02 0.230E+02 0.311E+02 -.421E+02 -.235E+02 -.335E+02 0.222E+01 0.635E+00 0.223E+01 0.102E-04 -.323E-04 0.549E-05
-.270E+02 0.131E+02 0.483E+02 0.280E+02 -.137E+02 -.516E+02 -.897E+00 0.303E+00 0.311E+01 0.956E-05 -.291E-04 -.353E-04
-.452E+02 0.180E+02 -.246E+02 0.478E+02 -.189E+02 0.269E+02 -.234E+01 0.710E+00 -.220E+01 0.913E-05 -.157E-04 0.118E-04
0.453E+02 -.172E+02 -.255E+02 -.480E+02 0.180E+02 0.262E+02 0.287E+01 -.572E+00 -.114E+01 0.256E-04 -.577E-05 0.559E-04
-.168E+02 -.250E+02 -.490E+02 0.189E+02 0.260E+02 0.511E+02 -.210E+01 -.128E+01 -.192E+01 -.196E-04 0.228E-04 0.339E-04
-.122E+02 -.357E+02 -.785E+01 0.153E+02 0.382E+02 0.892E+01 -.389E+01 -.221E+01 -.126E+01 0.784E-05 0.286E-04 0.498E-05
-.179E+01 -.209E+02 0.521E+02 0.129E+01 0.214E+02 -.553E+02 0.367E+00 -.679E+00 0.311E+01 0.117E-04 0.469E-04 -.872E-05
-.347E+02 -.393E+02 -.499E+01 0.360E+02 0.413E+02 0.619E+01 -.215E+01 -.197E+01 -.778E+00 -.761E-04 0.326E-04 -.250E-04
0.306E+02 -.276E+02 0.682E+01 -.340E+02 0.263E+02 -.775E+01 0.412E+01 0.214E+01 0.113E+01 0.582E-04 0.580E-04 0.215E-04
-----------------------------------------------------------------------------------------------
-.936E+00 -.918E+01 0.366E+00 -.114E-12 -.355E-14 0.169E-13 0.952E+00 0.915E+01 -.368E+00 0.142E-03 0.153E-03 0.687E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74508 2.31391 4.90795 0.170436 0.082187 -0.103943
5.78803 4.81607 4.86226 -0.072996 -0.033104 -0.088017
2.88389 3.50628 6.50770 0.092513 0.299252 -0.030652
3.29517 5.77597 5.01697 0.907476 -0.350261 0.045650
3.29229 2.17512 5.65159 -0.060028 -0.274233 -0.049722
6.08088 3.22835 4.62276 -0.188748 -0.058603 0.058503
2.83935 5.14845 6.49724 0.303254 0.149808 0.113666
4.90419 6.14107 4.48499 -0.588710 -0.265485 -0.022409
3.34383 1.07187 6.62198 0.087233 -0.248702 0.185780
2.27027 1.89466 4.61746 -0.085679 0.067326 -0.142025
6.48868 3.07202 3.21414 0.071647 -0.220858 -0.201415
7.12801 2.89099 5.59707 0.243753 -0.231444 0.117370
1.46063 5.45788 6.99496 0.122067 0.232868 -0.460405
3.84635 5.74314 7.42291 -0.016654 -0.197035 0.234344
3.88465 8.11658 5.25423 -0.778214 0.305449 -0.192221
4.72338 6.43191 3.04104 -0.131594 -0.196085 -0.095977
5.90953 7.17881 4.93834 -0.816058 0.043733 0.423184
3.21665 7.76211 5.05698 0.740303 0.895187 0.208290
-----------------------------------------------------------------------------------
total drift: 0.015692 -0.024403 -0.001301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4126123813 eV
energy without entropy= -90.4261385605 energy(sigma->0) = -90.41712111
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.981 0.005 4.225
3 1.238 2.975 0.005 4.218
4 1.247 2.921 0.006 4.173
5 0.674 0.969 0.316 1.959
6 0.676 0.969 0.314 1.960
7 0.672 0.949 0.294 1.915
8 0.670 0.919 0.274 1.863
9 0.155 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.153
15 0.155 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.148 0.001 0.000 0.149
18 0.150 0.001 0.000 0.151
--------------------------------------------------
tot 9.17 15.67 1.22 26.06
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 155.099
User time (sec): 154.239
System time (sec): 0.860
Elapsed time (sec): 155.245
Maximum memory used (kb): 891872.
Average memory used (kb): N/A
Minor page faults: 144764
Major page faults: 0
Voluntary context switches: 3168