iterations/neb0_image09_iter146_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 03:17:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.495- 6 1.64 5 1.64
2 0.566 0.453 0.400- 8 1.64 6 1.65
3 0.325 0.351 0.678- 5 1.65 7 1.65
4 0.373 0.580 0.542- 7 1.64 8 1.64
5 0.334 0.216 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.513 0.672- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.509 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.337 0.097 0.673- 5 1.48
10 0.218 0.212 0.490- 5 1.49
11 0.659 0.229 0.326- 6 1.48
12 0.703 0.304 0.556- 6 1.49
13 0.153 0.541 0.657- 7 1.49
14 0.354 0.571 0.797- 7 1.49
15 0.321 0.896 0.420- 18 0.76
16 0.473 0.678 0.332- 8 1.48
17 0.613 0.664 0.535- 8 1.49
18 0.295 0.854 0.478- 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)
0.472151930 0.216345800 0.494649550
0.566142470 0.452932300 0.399937830
0.325410780 0.350582400 0.678014310
0.372947130 0.580162910 0.542384460
0.334163910 0.215831700 0.583604170
0.604432470 0.299233390 0.444381470
0.298613610 0.513078790 0.672203220
0.508928920 0.598018440 0.451975100
0.337016710 0.097286910 0.672984370
0.217949940 0.212256680 0.490115110
0.659441540 0.229356770 0.325853770
0.703194410 0.304259760 0.555560270
0.153227620 0.540639640 0.656746760
0.354450250 0.570515740 0.797438630
0.320954060 0.895885020 0.420446420
0.473185330 0.677722400 0.331900660
0.613184570 0.664433990 0.534792020
0.294690460 0.853975280 0.478069730
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)
0.47215193 0.21634580 0.49464955
0.56614247 0.45293230 0.39993783
0.32541078 0.35058240 0.67801431
0.37294713 0.58016291 0.54238446
0.33416391 0.21583170 0.58360417
0.60443247 0.29923339 0.44438147
0.29861361 0.51307879 0.67220322
0.50892892 0.59801844 0.45197510
0.33701671 0.09728691 0.67298437
0.21794994 0.21225668 0.49011511
0.65944154 0.22935677 0.32585377
0.70319441 0.30425976 0.55556027
0.15322762 0.54063964 0.65674676
0.35445025 0.57051574 0.79743863
0.32095406 0.89588502 0.42044642
0.47318533 0.67772240 0.33190066
0.61318457 0.66443399 0.53479202
0.29469046 0.85397528 0.47806973
position of ions in cartesian coordinates (Angst):
4.72151930 2.16345800 4.94649550
5.66142470 4.52932300 3.99937830
3.25410780 3.50582400 6.78014310
3.72947130 5.80162910 5.42384460
3.34163910 2.15831700 5.83604170
6.04432470 2.99233390 4.44381470
2.98613610 5.13078790 6.72203220
5.08928920 5.98018440 4.51975100
3.37016710 0.97286910 6.72984370
2.17949940 2.12256680 4.90115110
6.59441540 2.29356770 3.25853770
7.03194410 3.04259760 5.55560270
1.53227620 5.40639640 6.56746760
3.54450250 5.70515740 7.97438630
3.20954060 8.95885020 4.20446420
4.73185330 6.77722400 3.31900660
6.13184570 6.64433990 5.34792020
2.94690460 8.53975280 4.78069730
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4062 (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) : 0.3744056E+03 (-0.1428159E+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 = 1071.86833959
-Hartree energ DENC = -2863.22186558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07338530
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01974742
eigenvalues EBANDS = -267.05885867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.40556604 eV
energy without entropy = 374.38581862 energy(sigma->0) = 374.39898357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3710708E+03 (-0.3582089E+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 = 1071.86833959
-Hartree energ DENC = -2863.22186558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07338530
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145613
eigenvalues EBANDS = -638.11136022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.33477321 eV
energy without entropy = 3.33331708 energy(sigma->0) = 3.33428783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9992201E+02 (-0.9959016E+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 = 1071.86833959
-Hartree energ DENC = -2863.22186558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07338530
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01447467
eigenvalues EBANDS = -738.04638910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.58723713 eV
energy without entropy = -96.60171180 energy(sigma->0) = -96.59206202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4643298E+01 (-0.4632509E+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 = 1071.86833959
-Hartree energ DENC = -2863.22186558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07338530
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01839746
eigenvalues EBANDS = -742.69361000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23053524 eV
energy without entropy = -101.24893270 energy(sigma->0) = -101.23666773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9186747E-01 (-0.9182720E-01)
number of electron 49.9999941 magnetization
augmentation part 2.6988673 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22685E+01
rms(prec ) = 0.27721E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -2863.22186558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07338530
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01803886
eigenvalues EBANDS = -742.78511888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32240271 eV
energy without entropy = -101.34044158 energy(sigma->0) = -101.32841567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8652678E+01 (-0.3087232E+01)
number of electron 49.9999948 magnetization
augmentation part 2.1304599 magnetization
Broyden mixing:
rms(total) = 0.11901E+01 rms(broyden)= 0.11898E+01
rms(prec ) = 0.13222E+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 = 1071.86833959
-Hartree energ DENC = -2965.09563668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90562099
PAW double counting = 3158.30302704 -3096.69414572
entropy T*S EENTRO = 0.01711641
eigenvalues EBANDS = -637.60919779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66972496 eV
energy without entropy = -92.68684137 energy(sigma->0) = -92.67543043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8654294E+00 (-0.1710472E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0446774 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47945E+00
rms(prec ) = 0.58318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1136 1.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -2991.45462205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08456101
PAW double counting = 4877.36809289 -4815.88461363
entropy T*S EENTRO = 0.01518421
eigenvalues EBANDS = -612.43638878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80429557 eV
energy without entropy = -91.81947978 energy(sigma->0) = -91.80935697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3757101E+00 (-0.5447169E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0635878 magnetization
Broyden mixing:
rms(total) = 0.16231E+00 rms(broyden)= 0.16229E+00
rms(prec ) = 0.22119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1949 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3007.07783240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38911771
PAW double counting = 5651.53708011 -5590.06530902
entropy T*S EENTRO = 0.01399839
eigenvalues EBANDS = -597.72913108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42858551 eV
energy without entropy = -91.44258390 energy(sigma->0) = -91.43325164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8111612E-01 (-0.1310061E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0658549 magnetization
Broyden mixing:
rms(total) = 0.42242E-01 rms(broyden)= 0.42221E-01
rms(prec ) = 0.85245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
2.4307 1.0976 1.0976 1.6724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3022.77949552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38909603
PAW double counting = 5953.28095625 -5891.86197944
entropy T*S EENTRO = 0.01393470
eigenvalues EBANDS = -582.89347219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34746939 eV
energy without entropy = -91.36140409 energy(sigma->0) = -91.35211429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8384650E-02 (-0.4400424E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0552609 magnetization
Broyden mixing:
rms(total) = 0.29962E-01 rms(broyden)= 0.29951E-01
rms(prec ) = 0.53113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
2.4691 2.4691 0.9464 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3032.53006422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77232921
PAW double counting = 5967.32470116 -5905.92084752
entropy T*S EENTRO = 0.01424243
eigenvalues EBANDS = -573.50293659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33908474 eV
energy without entropy = -91.35332717 energy(sigma->0) = -91.34383222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4197800E-02 (-0.1143612E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0619244 magnetization
Broyden mixing:
rms(total) = 0.12961E-01 rms(broyden)= 0.12953E-01
rms(prec ) = 0.29256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
2.8062 1.9279 1.9279 0.9540 1.1658 1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3033.87759060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69020333
PAW double counting = 5890.33703446 -5828.88812582
entropy T*S EENTRO = 0.01420296
eigenvalues EBANDS = -572.12249765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34328254 eV
energy without entropy = -91.35748550 energy(sigma->0) = -91.34801686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3215492E-02 (-0.2913105E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0624991 magnetization
Broyden mixing:
rms(total) = 0.10647E-01 rms(broyden)= 0.10646E-01
rms(prec ) = 0.18951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7685
3.5626 2.5684 1.9561 1.0034 1.0034 1.1427 1.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3036.92516092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78762270
PAW double counting = 5904.64948216 -5843.19655187
entropy T*S EENTRO = 0.01414806
eigenvalues EBANDS = -569.17952895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34649803 eV
energy without entropy = -91.36064609 energy(sigma->0) = -91.35121405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3635597E-02 (-0.1036313E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0609676 magnetization
Broyden mixing:
rms(total) = 0.46999E-02 rms(broyden)= 0.46984E-02
rms(prec ) = 0.92037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8504
4.3590 2.5580 2.1379 1.3964 0.9414 1.0626 1.1738 1.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3038.37288728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79290306
PAW double counting = 5901.49342212 -5840.03963791
entropy T*S EENTRO = 0.01418665
eigenvalues EBANDS = -567.74161106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35013363 eV
energy without entropy = -91.36432028 energy(sigma->0) = -91.35486251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3291134E-02 (-0.8259000E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0596323 magnetization
Broyden mixing:
rms(total) = 0.40967E-02 rms(broyden)= 0.40936E-02
rms(prec ) = 0.63047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8757
5.2788 2.6336 2.3154 1.3692 0.9130 1.1073 1.1073 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3039.15920530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80843942
PAW double counting = 5911.01890259 -5849.56826537
entropy T*S EENTRO = 0.01423845
eigenvalues EBANDS = -566.97102535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35342476 eV
energy without entropy = -91.36766322 energy(sigma->0) = -91.35817091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1381543E-02 (-0.1586383E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0594133 magnetization
Broyden mixing:
rms(total) = 0.34954E-02 rms(broyden)= 0.34950E-02
rms(prec ) = 0.49511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9879
6.3181 2.8835 2.3887 1.9058 1.1805 1.1805 0.9313 0.9313 1.0797 1.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3039.31167837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81116071
PAW double counting = 5912.03641926 -5850.58633964
entropy T*S EENTRO = 0.01420584
eigenvalues EBANDS = -566.82206490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35480631 eV
energy without entropy = -91.36901215 energy(sigma->0) = -91.35954159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1408358E-02 (-0.3336598E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0606569 magnetization
Broyden mixing:
rms(total) = 0.17225E-02 rms(broyden)= 0.17200E-02
rms(prec ) = 0.25018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0204
6.8707 3.2127 2.5657 2.0182 1.3011 1.1507 1.1507 0.9397 0.9397 1.0377
1.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3039.16009602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79634386
PAW double counting = 5905.54977491 -5844.09691756
entropy T*S EENTRO = 0.01418649
eigenvalues EBANDS = -566.96299713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35621466 eV
energy without entropy = -91.37040115 energy(sigma->0) = -91.36094349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4478459E-03 (-0.7353341E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0607432 magnetization
Broyden mixing:
rms(total) = 0.12930E-02 rms(broyden)= 0.12925E-02
rms(prec ) = 0.16761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0496
6.9980 3.6577 2.6999 2.3682 1.6954 1.0602 1.0602 0.9229 1.0000 1.0000
1.0662 1.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3039.15991048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79575831
PAW double counting = 5905.61035990 -5844.15780069
entropy T*S EENTRO = 0.01420762
eigenvalues EBANDS = -566.96276795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35666251 eV
energy without entropy = -91.37087013 energy(sigma->0) = -91.36139838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2492282E-03 (-0.4301187E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0605095 magnetization
Broyden mixing:
rms(total) = 0.90883E-03 rms(broyden)= 0.90851E-03
rms(prec ) = 0.11126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0546
7.3796 4.2111 2.7069 2.3705 1.7895 1.1779 1.1779 1.0986 1.0986 0.9215
0.8977 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3039.14451080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79531974
PAW double counting = 5905.76639894 -5844.31421421
entropy T*S EENTRO = 0.01420912
eigenvalues EBANDS = -566.97760532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35691174 eV
energy without entropy = -91.37112086 energy(sigma->0) = -91.36164811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3651872E-04 (-0.6334960E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0603733 magnetization
Broyden mixing:
rms(total) = 0.44743E-03 rms(broyden)= 0.44729E-03
rms(prec ) = 0.59184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0419
7.5875 4.3076 2.7082 2.4010 1.8625 1.0490 1.0490 1.2065 1.2065 1.1432
1.1432 1.0203 0.9509 0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3039.15308942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79612504
PAW double counting = 5906.66043577 -5845.20850721
entropy T*S EENTRO = 0.01420515
eigenvalues EBANDS = -566.96960836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35694826 eV
energy without entropy = -91.37115340 energy(sigma->0) = -91.36168331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3728688E-04 (-0.1054030E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0604142 magnetization
Broyden mixing:
rms(total) = 0.27948E-03 rms(broyden)= 0.27894E-03
rms(prec ) = 0.36990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
7.7954 4.5166 2.5854 2.5854 1.9140 1.4125 1.0197 1.0197 1.1521 1.1521
1.1105 1.1105 0.9211 0.8993 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3039.14231335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79576687
PAW double counting = 5906.58255979 -5845.13055193
entropy T*S EENTRO = 0.01419945
eigenvalues EBANDS = -566.98013716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35698554 eV
energy without entropy = -91.37118499 energy(sigma->0) = -91.36171869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9811863E-05 (-0.2257614E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0604142 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.86833959
-Hartree energ DENC = -3039.14389102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79586690
PAW double counting = 5906.78696096 -5845.33502534
entropy T*S EENTRO = 0.01420017
eigenvalues EBANDS = -566.97859781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35699536 eV
energy without entropy = -91.37119552 energy(sigma->0) = -91.36172874
--------------------------------------------------------------------------------------------------------
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 -79.7043 2 -79.7160 3 -79.7303 4 -79.7711 5 -93.1492
6 -93.1237 7 -93.1728 8 -93.1441 9 -39.6841 10 -39.6578
11 -39.6890 12 -39.6281 13 -39.7079 14 -39.7094 15 -40.3608
16 -39.6674 17 -39.6645 18 -40.3676
E-fermi : -5.7210 XC(G=0): -2.5958 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3349 2.00000
2 -23.8215 2.00000
3 -23.7988 2.00000
4 -23.2629 2.00000
5 -14.2945 2.00000
6 -13.1197 2.00000
7 -13.0011 2.00000
8 -11.0742 2.00000
9 -10.2821 2.00000
10 -9.6709 2.00000
11 -9.4183 2.00000
12 -9.1789 2.00000
13 -9.1302 2.00000
14 -9.0054 2.00000
15 -8.8141 2.00000
16 -8.4935 2.00000
17 -8.1139 2.00000
18 -7.7020 2.00000
19 -7.6546 2.00000
20 -7.1757 2.00000
21 -6.9594 2.00000
22 -6.8752 2.00000
23 -6.2313 2.00183
24 -6.1777 2.00576
25 -5.8841 1.98780
26 0.1908 0.00000
27 0.3966 0.00000
28 0.5112 0.00000
29 0.5796 0.00000
30 0.7528 0.00000
31 1.2971 0.00000
32 1.3999 0.00000
33 1.5143 0.00000
34 1.5507 0.00000
35 1.7846 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3353 2.00000
2 -23.8220 2.00000
3 -23.7993 2.00000
4 -23.2634 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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--------------------------------------------------------------------------------------------------------
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
13.683 -16.766 -0.040 -0.019 0.003 0.050 0.023 -0.003
-16.766 20.573 0.050 0.024 -0.003 -0.064 -0.030 0.004
-0.040 0.050 -10.250 0.014 -0.038 12.661 -0.018 0.050
-0.019 0.024 0.014 -10.256 0.065 -0.018 12.670 -0.087
0.003 -0.003 -0.038 0.065 -10.348 0.050 -0.087 12.792
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0.023 -0.030 -0.018 12.670 -0.087 0.025 -15.571 0.117
-0.003 0.004 0.050 -0.087 12.792 -0.067 0.117 -15.736
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.138 0.064 -0.009 0.056 0.026 -0.004
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0.138 0.129 2.263 -0.030 0.075 0.278 -0.019 0.051
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-0.004 -0.002 0.051 -0.089 0.413 0.015 -0.025 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 97.51745 1226.64798 -252.29922 -51.59169 -52.90248 -737.01829
Hartree 802.16094 1680.18056 556.80695 -41.97770 -33.26784 -475.36351
E(xc) -204.59092 -204.01419 -204.72210 0.00541 -0.11615 -0.66906
Local -1479.63291 -3466.54080 -890.84339 94.45754 81.87952 1186.43626
n-local 15.22314 14.52349 15.06315 -0.27000 0.32965 0.94589
augment 7.62685 6.96341 7.89602 0.02245 0.07220 0.80351
Kinetic 751.37105 731.79691 757.63026 -0.58711 4.10271 24.61868
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7913485 -2.9095788 -2.9352738 0.0589062 0.0976065 -0.2465189
in kB -4.4722353 -4.6616612 -4.7028291 0.0943782 0.1563830 -0.3949671
external PRESSURE = -4.6122419 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.184E+03 0.576E+02 0.364E+02 -.201E+03 -.652E+02 -.112E+01 0.162E+02 0.756E+01 0.119E-03 0.358E-03 0.412E-03
-.123E+03 -.436E+02 0.168E+03 0.127E+03 0.452E+02 -.187E+03 -.374E+01 -.165E+01 0.192E+02 0.386E-03 0.354E-03 -.709E-03
0.770E+02 0.573E+02 -.192E+03 -.733E+02 -.627E+02 0.211E+03 -.370E+01 0.547E+01 -.196E+02 -.162E-04 -.976E-04 0.125E-02
0.899E+02 -.156E+03 0.162E+02 -.102E+03 0.166E+03 -.243E+02 0.122E+02 -.983E+01 0.801E+01 -.989E-04 0.332E-03 0.180E-03
0.114E+03 0.140E+03 -.196E+02 -.117E+03 -.142E+03 0.195E+02 0.244E+01 0.232E+01 0.130E+00 -.143E-02 0.719E-03 0.167E-02
-.166E+03 0.784E+02 0.411E+02 0.170E+03 -.797E+02 -.408E+02 -.343E+01 0.129E+01 -.258E+00 0.125E-02 0.122E-02 -.609E-03
0.109E+03 -.896E+02 -.131E+03 -.111E+03 0.914E+02 0.133E+03 0.163E+01 -.187E+01 -.205E+01 0.182E-03 -.835E-03 0.278E-03
-.766E+02 -.153E+03 0.582E+02 0.783E+02 0.156E+03 -.587E+02 -.174E+01 -.305E+01 0.478E+00 0.976E-04 -.194E-03 -.110E-03
0.873E+01 0.410E+02 -.308E+02 -.867E+01 -.436E+02 0.328E+02 -.682E-01 0.257E+01 -.193E+01 -.105E-03 -.651E-04 0.135E-03
0.455E+02 0.157E+02 0.262E+02 -.479E+02 -.158E+02 -.281E+02 0.245E+01 0.879E-01 0.198E+01 -.140E-03 0.901E-05 0.604E-04
-.297E+02 0.262E+02 0.391E+02 0.309E+02 -.277E+02 -.418E+02 -.120E+01 0.153E+01 0.259E+01 0.124E-03 0.206E-05 -.147E-03
-.458E+02 0.790E+01 -.283E+02 0.479E+02 -.779E+01 0.307E+02 -.210E+01 -.964E-01 -.236E+01 0.117E-03 0.819E-04 0.610E-04
0.511E+02 -.159E+02 -.824E+01 -.542E+02 0.164E+02 0.793E+01 0.311E+01 -.597E+00 0.342E+00 -.274E-04 -.311E-04 0.942E-04
-.567E+01 -.242E+02 -.486E+02 0.686E+01 0.255E+02 0.513E+02 -.120E+01 -.123E+01 -.269E+01 0.102E-04 -.354E-05 0.579E-04
0.251E+01 -.130E+02 0.250E+02 -.908E+00 0.156E+02 -.286E+02 -.170E+01 -.271E+01 0.376E+01 0.391E-04 -.372E-04 0.507E-04
0.256E+01 -.324E+02 0.424E+02 -.332E+01 0.341E+02 -.450E+02 0.784E+00 -.173E+01 0.260E+01 0.397E-04 0.549E-04 -.663E-04
-.395E+02 -.325E+02 -.189E+02 0.418E+02 0.340E+02 0.207E+02 -.222E+01 -.142E+01 -.176E+01 -.207E-04 0.125E-04 0.147E-04
0.191E+02 0.176E+01 -.933E+01 -.207E+02 -.434E+01 0.129E+02 0.172E+01 0.274E+01 -.374E+01 0.718E-04 0.208E-04 0.250E-04
-----------------------------------------------------------------------------------------------
-.216E+01 -.803E+01 -.122E+02 0.320E-13 -.826E-13 -.231E-13 0.214E+01 0.802E+01 0.122E+02 0.598E-03 0.190E-02 0.265E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72152 2.16346 4.94650 -0.047081 -0.014178 -0.024873
5.66142 4.52932 3.99938 -0.052268 -0.050347 0.024728
3.25411 3.50582 6.78014 -0.040507 0.047073 -0.018597
3.72947 5.80163 5.42384 0.021490 -0.006350 -0.079499
3.34164 2.15832 5.83604 -0.008923 -0.026798 0.001107
6.04432 2.99233 4.44381 0.050190 -0.006735 -0.011830
2.98614 5.13079 6.72203 -0.035730 -0.072362 0.065534
5.08929 5.98018 4.51975 0.030018 0.064677 -0.082578
3.37017 0.97287 6.72984 -0.008536 0.030224 0.018581
2.17950 2.12257 4.90115 0.028246 0.003458 0.024236
6.59442 2.29357 3.25854 -0.008617 0.002112 -0.050100
7.03194 3.04260 5.55560 0.036419 0.013051 0.046682
1.53228 5.40640 6.56747 0.004967 -0.026235 0.033945
3.54450 5.70516 7.97439 -0.016197 0.005473 0.013737
3.20954 8.95885 4.20446 -0.102028 -0.123134 0.204697
4.73185 6.77722 3.31901 0.025490 -0.032674 0.021200
6.13185 6.64434 5.34792 0.040085 0.023812 0.021798
2.94690 8.53975 4.78070 0.082982 0.168936 -0.208768
-----------------------------------------------------------------------------------
total drift: -0.024619 -0.012543 0.006986
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3569953552 eV
energy without entropy= -91.3711955209 energy(sigma->0) = -91.36172874
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.213
3 1.237 2.968 0.005 4.211
4 1.235 2.978 0.005 4.218
5 0.672 0.955 0.305 1.932
6 0.672 0.959 0.308 1.938
7 0.673 0.957 0.306 1.936
8 0.673 0.957 0.306 1.936
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 0.155 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 154.289
User time (sec): 153.525
System time (sec): 0.764
Elapsed time (sec): 154.437
Maximum memory used (kb): 885576.
Average memory used (kb): N/A
Minor page faults: 172413
Major page faults: 0
Voluntary context switches: 2295