iterations/neb0_image04_iter153_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 03:37:26
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 0.464 0.246 0.486- 6 1.63 5 1.65
2 0.533 0.496 0.413- 6 1.64 8 1.66
3 0.305 0.353 0.678- 5 1.63 7 1.65
4 0.308 0.593 0.572- 18 0.97 7 1.64
5 0.326 0.230 0.574- 9 1.49 10 1.49 3 1.63 1 1.65
6 0.588 0.344 0.443- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.261 0.509 0.706- 14 1.48 13 1.50 4 1.64 3 1.65
8 0.550 0.660 0.400- 15 1.50 16 1.50 17 1.52 2 1.66
9 0.336 0.105 0.653- 5 1.49
10 0.215 0.221 0.475- 5 1.49
11 0.647 0.288 0.319- 6 1.48
12 0.691 0.349 0.550- 6 1.49
13 0.113 0.522 0.728- 7 1.50
14 0.342 0.555 0.821- 7 1.48
15 0.420 0.733 0.412- 8 1.50
16 0.605 0.690 0.264- 8 1.50
17 0.646 0.711 0.506- 8 1.52
18 0.259 0.666 0.532- 4 0.97
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)
0.464122030 0.246459660 0.485802130
0.532994290 0.495855880 0.412547190
0.304882010 0.353224570 0.678188190
0.307864470 0.592764210 0.572091040
0.325940040 0.230132500 0.573663650
0.587811380 0.344163790 0.442607190
0.261060110 0.509376150 0.705749220
0.550442380 0.660226260 0.400417550
0.335822360 0.104990750 0.653123920
0.214814470 0.221484320 0.474500090
0.647295940 0.288254050 0.319217030
0.690837740 0.348673930 0.549810340
0.113468050 0.521950470 0.727810680
0.342359760 0.554692940 0.821046680
0.419995200 0.733401690 0.411946920
0.605058570 0.690294790 0.263885370
0.646252750 0.710643490 0.506417340
0.259064500 0.665928410 0.532233520
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)
0.46412203 0.24645966 0.48580213
0.53299429 0.49585588 0.41254719
0.30488201 0.35322457 0.67818819
0.30786447 0.59276421 0.57209104
0.32594004 0.23013250 0.57366365
0.58781138 0.34416379 0.44260719
0.26106011 0.50937615 0.70574922
0.55044238 0.66022626 0.40041755
0.33582236 0.10499075 0.65312392
0.21481447 0.22148432 0.47450009
0.64729594 0.28825405 0.31921703
0.69083774 0.34867393 0.54981034
0.11346805 0.52195047 0.72781068
0.34235976 0.55469294 0.82104668
0.41999520 0.73340169 0.41194692
0.60505857 0.69029479 0.26388537
0.64625275 0.71064349 0.50641734
0.25906450 0.66592841 0.53223352
position of ions in cartesian coordinates (Angst):
4.64122030 2.46459660 4.85802130
5.32994290 4.95855880 4.12547190
3.04882010 3.53224570 6.78188190
3.07864470 5.92764210 5.72091040
3.25940040 2.30132500 5.73663650
5.87811380 3.44163790 4.42607190
2.61060110 5.09376150 7.05749220
5.50442380 6.60226260 4.00417550
3.35822360 1.04990750 6.53123920
2.14814470 2.21484320 4.74500090
6.47295940 2.88254050 3.19217030
6.90837740 3.48673930 5.49810340
1.13468050 5.21950470 7.27810680
3.42359760 5.54692940 8.21046680
4.19995200 7.33401690 4.11946920
6.05058570 6.90294790 2.63885370
6.46252750 7.10643490 5.06417340
2.59064500 6.65928410 5.32233520
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1348
Maximum index for augmentation-charges 4058 (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 : 640
total energy-change (2. order) : 0.3642213E+03 (-0.1435245E+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 = 979.96377612
-Hartree energ DENC = -2773.57569759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97625677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01003132
eigenvalues EBANDS = -274.85787112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.22125086 eV
energy without entropy = 364.23128218 energy(sigma->0) = 364.22459463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3630665E+03 (-0.3502146E+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 = 979.96377612
-Hartree energ DENC = -2773.57569759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97625677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00950917
eigenvalues EBANDS = -637.94389657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.15476590 eV
energy without entropy = 1.14525673 energy(sigma->0) = 1.15159617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9691506E+02 (-0.9658985E+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 = 979.96377612
-Hartree energ DENC = -2773.57569759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97625677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02402141
eigenvalues EBANDS = -734.87346912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.76029441 eV
energy without entropy = -95.78431582 energy(sigma->0) = -95.76830155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4354225E+01 (-0.4343565E+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 = 979.96377612
-Hartree energ DENC = -2773.57569759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97625677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03090002
eigenvalues EBANDS = -739.23457261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11451928 eV
energy without entropy = -100.14541931 energy(sigma->0) = -100.12481929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8288973E-01 (-0.8285589E-01)
number of electron 49.9999888 magnetization
augmentation part 2.6835875 magnetization
Broyden mixing:
rms(total) = 0.22276E+01 rms(broyden)= 0.22265E+01
rms(prec ) = 0.27401E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2773.57569759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97625677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03033256
eigenvalues EBANDS = -739.31689487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19740901 eV
energy without entropy = -100.22774157 energy(sigma->0) = -100.20751986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8651942E+01 (-0.3073050E+01)
number of electron 49.9999906 magnetization
augmentation part 2.1225956 magnetization
Broyden mixing:
rms(total) = 0.11628E+01 rms(broyden)= 0.11624E+01
rms(prec ) = 0.12993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
1.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2877.50264616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68475237
PAW double counting = 3108.60015224 -3047.02846085
entropy T*S EENTRO = 0.02968491
eigenvalues EBANDS = -631.92787677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54546695 eV
energy without entropy = -91.57515186 energy(sigma->0) = -91.55536192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8481045E+00 (-0.1802482E+00)
number of electron 49.9999908 magnetization
augmentation part 2.0353455 magnetization
Broyden mixing:
rms(total) = 0.48223E+00 rms(broyden)= 0.48216E+00
rms(prec ) = 0.59146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.1345 1.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2904.74752477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79118689
PAW double counting = 4731.02500660 -4669.57661496
entropy T*S EENTRO = 0.02820601
eigenvalues EBANDS = -605.81654956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69736247 eV
energy without entropy = -90.72556847 energy(sigma->0) = -90.70676447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4011097E+00 (-0.5500238E-01)
number of electron 49.9999907 magnetization
augmentation part 2.0567575 magnetization
Broyden mixing:
rms(total) = 0.16479E+00 rms(broyden)= 0.16478E+00
rms(prec ) = 0.23084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.1759 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2920.76246619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05441342
PAW double counting = 5461.07769355 -5399.63750314
entropy T*S EENTRO = 0.02855442
eigenvalues EBANDS = -590.65587216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29625278 eV
energy without entropy = -90.32480720 energy(sigma->0) = -90.30577092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9649381E-01 (-0.1338607E-01)
number of electron 49.9999907 magnetization
augmentation part 2.0603218 magnetization
Broyden mixing:
rms(total) = 0.43373E-01 rms(broyden)= 0.43351E-01
rms(prec ) = 0.91384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
2.3581 1.1156 1.1156 1.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2937.14580362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06103329
PAW double counting = 5751.98401123 -5690.59666733
entropy T*S EENTRO = 0.02826259
eigenvalues EBANDS = -575.12952245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19975897 eV
energy without entropy = -90.22802155 energy(sigma->0) = -90.20917983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8816534E-02 (-0.4304481E-02)
number of electron 49.9999907 magnetization
augmentation part 2.0500476 magnetization
Broyden mixing:
rms(total) = 0.33325E-01 rms(broyden)= 0.33312E-01
rms(prec ) = 0.60662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
2.3123 2.3123 0.9528 1.1683 1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2945.63120789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41171707
PAW double counting = 5787.10595646 -5725.73176264
entropy T*S EENTRO = 0.02838008
eigenvalues EBANDS = -566.97295282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19094243 eV
energy without entropy = -90.21932251 energy(sigma->0) = -90.20040246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5979775E-02 (-0.1560942E-02)
number of electron 49.9999907 magnetization
augmentation part 2.0579105 magnetization
Broyden mixing:
rms(total) = 0.21163E-01 rms(broyden)= 0.21144E-01
rms(prec ) = 0.39271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.4792 2.4792 1.1533 1.1533 0.9275 0.8166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2947.74707697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35990773
PAW double counting = 5714.49404218 -5653.07159777
entropy T*S EENTRO = 0.02802478
eigenvalues EBANDS = -564.85914947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19692221 eV
energy without entropy = -90.22494698 energy(sigma->0) = -90.20626380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4902724E-03 (-0.3636754E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0560117 magnetization
Broyden mixing:
rms(total) = 0.15578E-01 rms(broyden)= 0.15576E-01
rms(prec ) = 0.28187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
2.6590 2.6590 1.1629 1.1629 0.9287 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2950.09122299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44720520
PAW double counting = 5727.95734717 -5666.53711450
entropy T*S EENTRO = 0.02826877
eigenvalues EBANDS = -562.60082346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19741248 eV
energy without entropy = -90.22568125 energy(sigma->0) = -90.20683540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3432835E-02 (-0.5649282E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0522770 magnetization
Broyden mixing:
rms(total) = 0.94594E-02 rms(broyden)= 0.94419E-02
rms(prec ) = 0.17899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
3.1292 2.2548 2.2548 1.1583 1.1583 0.9514 0.8520 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2951.80092486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48418217
PAW double counting = 5728.01975934 -5666.59611793
entropy T*S EENTRO = 0.02836903
eigenvalues EBANDS = -560.93504038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20084531 eV
energy without entropy = -90.22921435 energy(sigma->0) = -90.21030166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3664638E-02 (-0.9984311E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0526543 magnetization
Broyden mixing:
rms(total) = 0.68477E-02 rms(broyden)= 0.68471E-02
rms(prec ) = 0.11175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7340
4.5356 2.5259 2.4162 1.1932 1.1932 0.9966 0.9337 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2953.13402681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51053537
PAW double counting = 5731.46874800 -5670.03998213
entropy T*S EENTRO = 0.02832912
eigenvalues EBANDS = -559.63704082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20450995 eV
energy without entropy = -90.23283907 energy(sigma->0) = -90.21395299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2672087E-02 (-0.7517906E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0528050 magnetization
Broyden mixing:
rms(total) = 0.26167E-02 rms(broyden)= 0.26127E-02
rms(prec ) = 0.52240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7929
5.3549 2.6850 2.1394 1.6713 1.1742 1.1742 0.9585 0.9585 0.9065 0.9065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2953.64759318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50833197
PAW double counting = 5724.48569850 -5663.05768557
entropy T*S EENTRO = 0.02830897
eigenvalues EBANDS = -559.12317005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20718204 eV
energy without entropy = -90.23549101 energy(sigma->0) = -90.21661836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1919776E-02 (-0.3062561E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0534575 magnetization
Broyden mixing:
rms(total) = 0.25695E-02 rms(broyden)= 0.25681E-02
rms(prec ) = 0.39827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8355
5.9311 2.8744 2.3146 1.8228 0.9266 0.9266 1.1945 1.1945 1.0467 0.9796
0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2953.52347458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49121720
PAW double counting = 5721.38860905 -5659.95932446
entropy T*S EENTRO = 0.02830035
eigenvalues EBANDS = -559.23335670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20910181 eV
energy without entropy = -90.23740217 energy(sigma->0) = -90.21853526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9452774E-03 (-0.9800698E-05)
number of electron 49.9999907 magnetization
augmentation part 2.0534916 magnetization
Broyden mixing:
rms(total) = 0.15241E-02 rms(broyden)= 0.15239E-02
rms(prec ) = 0.22418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8261
6.2100 2.8815 2.2811 2.1488 0.9251 0.9251 1.1444 1.1444 1.1421 1.1421
0.9408 1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2953.61256844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49233392
PAW double counting = 5723.54458261 -5662.11566861
entropy T*S EENTRO = 0.02830784
eigenvalues EBANDS = -559.14596174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21004709 eV
energy without entropy = -90.23835494 energy(sigma->0) = -90.21948304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3784030E-03 (-0.8512272E-05)
number of electron 49.9999907 magnetization
augmentation part 2.0530656 magnetization
Broyden mixing:
rms(total) = 0.90911E-03 rms(broyden)= 0.90755E-03
rms(prec ) = 0.13345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9153
6.9489 3.6085 2.6173 2.2163 0.9271 0.9271 1.1517 1.1517 1.1390 1.1390
1.1799 0.9461 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2953.63880822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49360616
PAW double counting = 5725.03564307 -5663.60727987
entropy T*S EENTRO = 0.02831430
eigenvalues EBANDS = -559.12082825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21042549 eV
energy without entropy = -90.23873980 energy(sigma->0) = -90.21986360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.1733081E-03 (-0.1282880E-05)
number of electron 49.9999907 magnetization
augmentation part 2.0530741 magnetization
Broyden mixing:
rms(total) = 0.68303E-03 rms(broyden)= 0.68297E-03
rms(prec ) = 0.92798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9526
7.4083 3.9811 2.5827 2.2564 1.6178 1.1682 1.1682 0.9183 0.9183 1.1823
1.1823 0.9890 0.9890 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2953.63823218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49319230
PAW double counting = 5725.42446511 -5663.99618841
entropy T*S EENTRO = 0.02831308
eigenvalues EBANDS = -559.12107602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21059880 eV
energy without entropy = -90.23891188 energy(sigma->0) = -90.22003650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8533133E-04 (-0.1202737E-05)
number of electron 49.9999907 magnetization
augmentation part 2.0531027 magnetization
Broyden mixing:
rms(total) = 0.22784E-03 rms(broyden)= 0.22752E-03
rms(prec ) = 0.34189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0085
7.6370 4.5760 2.6319 2.5549 1.9970 0.9198 0.9198 1.2062 1.2062 1.2855
1.1560 1.1560 0.9291 0.9761 0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2953.62991746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49300963
PAW double counting = 5725.04484502 -5663.61655793
entropy T*S EENTRO = 0.02831279
eigenvalues EBANDS = -559.12930351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21068413 eV
energy without entropy = -90.23899692 energy(sigma->0) = -90.22012173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.4853078E-04 (-0.7455245E-06)
number of electron 49.9999907 magnetization
augmentation part 2.0531357 magnetization
Broyden mixing:
rms(total) = 0.15881E-03 rms(broyden)= 0.15859E-03
rms(prec ) = 0.21665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9750
7.7147 4.7106 2.7580 2.4076 2.1227 1.4954 1.1951 1.1951 0.9189 0.9189
1.1577 1.1577 1.0217 1.0217 0.9021 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2953.61909794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49261858
PAW double counting = 5724.53752190 -5663.10916711
entropy T*S EENTRO = 0.02831278
eigenvalues EBANDS = -559.13984819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21073266 eV
energy without entropy = -90.23904544 energy(sigma->0) = -90.22017026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7285509E-05 (-0.1530328E-06)
number of electron 49.9999907 magnetization
augmentation part 2.0531357 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.96377612
-Hartree energ DENC = -2953.61902320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49258930
PAW double counting = 5724.51146537 -5663.08309998
entropy T*S EENTRO = 0.02831195
eigenvalues EBANDS = -559.13991072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21073995 eV
energy without entropy = -90.23905190 energy(sigma->0) = -90.22017727
--------------------------------------------------------------------------------------------------------
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 -79.6718 2 -79.5444 3 -79.5941 4 -79.5272 5 -93.0517
6 -93.0591 7 -92.9122 8 -92.7145 9 -39.6227 10 -39.5597
11 -39.6475 12 -39.6828 13 -39.5179 14 -39.3789 15 -39.6225
16 -39.4666 17 -39.5532 18 -43.9963
E-fermi : -5.7044 XC(G=0): -2.6444 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2062 2.00000
2 -23.9114 2.00000
3 -23.5581 2.00000
4 -23.2558 2.00000
5 -14.0790 2.00000
6 -13.3791 2.00000
7 -12.6059 2.00000
8 -11.4959 2.00000
9 -10.4364 2.00000
10 -9.8489 2.00000
11 -9.3617 2.00000
12 -9.2510 2.00000
13 -8.8101 2.00000
14 -8.7859 2.00000
15 -8.3354 2.00000
16 -8.0602 2.00000
17 -7.8190 2.00000
18 -7.2516 2.00000
19 -7.1721 2.00000
20 -6.9339 2.00000
21 -6.7053 2.00000
22 -6.3647 2.00003
23 -6.1450 2.00785
24 -5.9381 2.06986
25 -5.8448 1.92112
26 -0.0484 0.00000
27 0.2022 0.00000
28 0.5136 0.00000
29 0.6512 0.00000
30 0.9534 0.00000
31 1.1640 0.00000
32 1.4057 0.00000
33 1.5229 0.00000
34 1.5854 0.00000
35 1.7553 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2068 2.00000
2 -23.9117 2.00000
3 -23.5586 2.00000
4 -23.2562 2.00000
5 -14.0792 2.00000
6 -13.3794 2.00000
7 -12.6064 2.00000
8 -11.4966 2.00000
9 -10.4352 2.00000
10 -9.8498 2.00000
11 -9.3647 2.00000
12 -9.2509 2.00000
13 -8.8091 2.00000
14 -8.7856 2.00000
15 -8.3359 2.00000
16 -8.0615 2.00000
17 -7.8198 2.00000
18 -7.2521 2.00000
19 -7.1728 2.00000
20 -6.9362 2.00000
21 -6.7056 2.00000
22 -6.3666 2.00003
23 -6.1461 2.00769
24 -5.9354 2.06928
25 -5.8489 1.93521
26 0.1395 0.00000
27 0.2693 0.00000
28 0.4995 0.00000
29 0.5796 0.00000
30 0.8505 0.00000
31 1.0085 0.00000
32 1.2655 0.00000
33 1.4385 0.00000
34 1.5952 0.00000
35 1.7223 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2067 2.00000
2 -23.9117 2.00000
3 -23.5585 2.00000
4 -23.2564 2.00000
5 -14.0787 2.00000
6 -13.3794 2.00000
7 -12.6081 2.00000
8 -11.4965 2.00000
9 -10.4314 2.00000
10 -9.8517 2.00000
11 -9.3648 2.00000
12 -9.2551 2.00000
13 -8.8101 2.00000
14 -8.7806 2.00000
15 -8.3372 2.00000
16 -8.0628 2.00000
17 -7.8225 2.00000
18 -7.2497 2.00000
19 -7.1732 2.00000
20 -6.9343 2.00000
21 -6.7050 2.00000
22 -6.3610 2.00004
23 -6.1497 2.00718
24 -5.9398 2.07017
25 -5.8416 1.90975
26 0.0074 0.00000
27 0.2644 0.00000
28 0.4656 0.00000
29 0.6967 0.00000
30 0.9484 0.00000
31 1.0556 0.00000
32 1.1523 0.00000
33 1.5676 0.00000
34 1.6696 0.00000
35 1.7231 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2068 2.00000
2 -23.9118 2.00000
3 -23.5586 2.00000
4 -23.2563 2.00000
5 -14.0792 2.00000
6 -13.3794 2.00000
7 -12.6064 2.00000
8 -11.4966 2.00000
9 -10.4364 2.00000
10 -9.8495 2.00000
11 -9.3621 2.00000
12 -9.2517 2.00000
13 -8.8102 2.00000
14 -8.7864 2.00000
15 -8.3351 2.00000
16 -8.0622 2.00000
17 -7.8194 2.00000
18 -7.2522 2.00000
19 -7.1728 2.00000
20 -6.9349 2.00000
21 -6.7058 2.00000
22 -6.3647 2.00003
23 -6.1461 2.00770
24 -5.9387 2.06999
25 -5.8461 1.92565
26 0.0165 0.00000
27 0.2200 0.00000
28 0.5481 0.00000
29 0.6861 0.00000
30 0.7558 0.00000
31 1.2649 0.00000
32 1.3353 0.00000
33 1.4328 0.00000
34 1.5742 0.00000
35 1.6831 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2066 2.00000
2 -23.9118 2.00000
3 -23.5586 2.00000
4 -23.2563 2.00000
5 -14.0786 2.00000
6 -13.3794 2.00000
7 -12.6080 2.00000
8 -11.4967 2.00000
9 -10.4298 2.00000
10 -9.8522 2.00000
11 -9.3674 2.00000
12 -9.2545 2.00000
13 -8.8088 2.00000
14 -8.7798 2.00000
15 -8.3371 2.00000
16 -8.0632 2.00000
17 -7.8225 2.00000
18 -7.2494 2.00000
19 -7.1731 2.00000
20 -6.9358 2.00000
21 -6.7045 2.00000
22 -6.3624 2.00003
23 -6.1501 2.00713
24 -5.9365 2.06954
25 -5.8447 1.92090
26 0.1958 0.00000
27 0.3016 0.00000
28 0.5339 0.00000
29 0.5860 0.00000
30 0.8025 0.00000
31 1.0711 0.00000
32 1.1825 0.00000
33 1.3719 0.00000
34 1.4660 0.00000
35 1.6770 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2067 2.00000
2 -23.9117 2.00000
3 -23.5585 2.00000
4 -23.2564 2.00000
5 -14.0787 2.00000
6 -13.3793 2.00000
7 -12.6081 2.00000
8 -11.4965 2.00000
9 -10.4310 2.00000
10 -9.8518 2.00000
11 -9.3648 2.00000
12 -9.2554 2.00000
13 -8.8097 2.00000
14 -8.7806 2.00000
15 -8.3363 2.00000
16 -8.0641 2.00000
17 -7.8224 2.00000
18 -7.2496 2.00000
19 -7.1729 2.00000
20 -6.9344 2.00000
21 -6.7046 2.00000
22 -6.3603 2.00004
23 -6.1503 2.00710
24 -5.9397 2.07016
25 -5.8422 1.91201
26 0.0337 0.00000
27 0.2778 0.00000
28 0.5445 0.00000
29 0.7030 0.00000
30 0.8953 0.00000
31 1.0097 0.00000
32 1.3192 0.00000
33 1.4517 0.00000
34 1.5267 0.00000
35 1.5650 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2068 2.00000
2 -23.9118 2.00000
3 -23.5585 2.00000
4 -23.2563 2.00000
5 -14.0793 2.00000
6 -13.3795 2.00000
7 -12.6064 2.00000
8 -11.4967 2.00000
9 -10.4348 2.00000
10 -9.8499 2.00000
11 -9.3646 2.00000
12 -9.2511 2.00000
13 -8.8088 2.00000
14 -8.7857 2.00000
15 -8.3352 2.00000
16 -8.0627 2.00000
17 -7.8196 2.00000
18 -7.2518 2.00000
19 -7.1728 2.00000
20 -6.9365 2.00000
21 -6.7052 2.00000
22 -6.3658 2.00003
23 -6.1462 2.00768
24 -5.9356 2.06933
25 -5.8494 1.93673
26 0.1338 0.00000
27 0.3134 0.00000
28 0.5517 0.00000
29 0.6871 0.00000
30 0.8304 0.00000
31 1.0061 0.00000
32 1.2518 0.00000
33 1.3843 0.00000
34 1.4935 0.00000
35 1.6437 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2063 2.00000
2 -23.9112 2.00000
3 -23.5582 2.00000
4 -23.2559 2.00000
5 -14.0785 2.00000
6 -13.3791 2.00000
7 -12.6078 2.00000
8 -11.4963 2.00000
9 -10.4293 2.00000
10 -9.8520 2.00000
11 -9.3670 2.00000
12 -9.2544 2.00000
13 -8.8080 2.00000
14 -8.7796 2.00000
15 -8.3360 2.00000
16 -8.0641 2.00000
17 -7.8220 2.00000
18 -7.2485 2.00000
19 -7.1722 2.00000
20 -6.9355 2.00000
21 -6.7037 2.00000
22 -6.3612 2.00003
23 -6.1501 2.00714
24 -5.9361 2.06944
25 -5.8448 1.92112
26 0.1866 0.00000
27 0.3233 0.00000
28 0.5715 0.00000
29 0.6208 0.00000
30 0.8730 0.00000
31 1.1092 0.00000
32 1.2251 0.00000
33 1.3537 0.00000
34 1.4560 0.00000
35 1.6448 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.677 -16.758 -0.040 -0.021 0.005 0.050 0.027 -0.006
-16.758 20.563 0.051 0.027 -0.006 -0.064 -0.034 0.007
-0.040 0.051 -10.252 0.019 -0.050 12.664 -0.025 0.066
-0.021 0.027 0.019 -10.248 0.059 -0.025 12.659 -0.079
0.005 -0.006 -0.050 0.059 -10.334 0.066 -0.079 12.773
0.050 -0.064 12.664 -0.025 0.066 -15.563 0.034 -0.089
0.027 -0.034 -0.025 12.659 -0.079 0.034 -15.556 0.107
-0.006 0.007 0.066 -0.079 12.773 -0.089 0.107 -15.709
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.140 0.071 -0.016 0.056 0.029 -0.007
0.575 0.140 0.129 0.069 -0.015 0.025 0.013 -0.003
0.140 0.129 2.288 -0.040 0.099 0.291 -0.026 0.068
0.071 0.069 -0.040 2.282 -0.121 -0.026 0.286 -0.082
-0.016 -0.015 0.099 -0.121 2.452 0.068 -0.082 0.402
0.056 0.025 0.291 -0.026 0.068 0.042 -0.008 0.019
0.029 0.013 -0.026 0.286 -0.082 -0.008 0.042 -0.023
-0.007 -0.003 0.068 -0.082 0.402 0.019 -0.023 0.074
------------------------ 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 82.79112 1111.12981 -213.95928 -28.27889 -140.97949 -651.88686
Hartree 837.95022 1512.54611 603.12976 -13.85713 -79.87082 -476.30241
E(xc) -204.32745 -203.43394 -204.47141 -0.07803 -0.24846 -0.36814
Local -1508.15456 -3169.83684 -980.53751 34.14889 209.67849 1118.77610
n-local 15.58804 15.57125 16.50432 -0.56443 0.15540 0.63370
augment 7.89401 6.30385 7.90500 0.62523 0.59600 0.18101
Kinetic 757.70012 716.65547 761.73873 8.33732 10.38485 7.96951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0254474 -3.5312498 -2.1573373 0.3329483 -0.2840433 -0.9970832
in kB -4.8473033 -5.6576884 -3.4564369 0.5334422 -0.4550878 -1.5975041
external PRESSURE = -4.6538096 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
-----------------------------------------------------------------------------------------------
-.465E+02 0.180E+03 0.689E+02 0.484E+02 -.197E+03 -.776E+02 -.188E+01 0.162E+02 0.885E+01 0.222E-03 -.811E-03 -.996E-04
-.535E+02 -.508E+02 0.107E+03 0.390E+02 0.489E+02 -.111E+03 0.146E+02 0.207E+01 0.358E+01 0.525E-03 0.311E-04 0.167E-03
0.634E+02 0.795E+02 -.169E+03 -.585E+02 -.848E+02 0.185E+03 -.505E+01 0.540E+01 -.157E+02 -.595E-04 -.505E-03 0.175E-03
0.485E+02 -.135E+03 0.254E+02 -.180E+02 0.120E+03 -.354E+02 -.304E+02 0.145E+02 0.991E+01 0.169E-03 0.180E-03 0.182E-03
0.988E+02 0.151E+03 -.998E+00 -.101E+03 -.154E+03 0.706E+00 0.250E+01 0.232E+01 0.311E-01 -.154E-03 -.147E-03 0.257E-03
-.165E+03 0.624E+02 0.405E+02 0.169E+03 -.634E+02 -.410E+02 -.389E+01 0.131E+01 0.430E+00 0.595E-03 -.107E-02 0.122E-03
0.978E+02 -.678E+02 -.153E+03 -.986E+02 0.704E+02 0.155E+03 0.826E+00 -.261E+01 -.185E+01 0.112E-03 -.277E-03 -.102E-03
-.554E+02 -.145E+03 0.490E+02 0.565E+02 0.149E+03 -.503E+02 -.103E+01 -.401E+01 0.130E+01 0.132E-03 0.117E-02 -.247E-04
0.555E+01 0.443E+02 -.253E+02 -.530E+01 -.470E+02 0.270E+02 -.211E+00 0.268E+01 -.171E+01 -.265E-04 -.483E-04 -.269E-04
0.426E+02 0.188E+02 0.293E+02 -.449E+02 -.189E+02 -.314E+02 0.231E+01 0.191E+00 0.211E+01 -.141E-04 -.605E-04 0.229E-04
-.306E+02 0.221E+02 0.404E+02 0.319E+02 -.234E+02 -.433E+02 -.130E+01 0.121E+01 0.268E+01 0.610E-04 -.124E-03 0.359E-04
-.452E+02 0.657E+01 -.269E+02 0.474E+02 -.647E+01 0.293E+02 -.220E+01 -.898E-01 -.226E+01 0.533E-04 -.852E-04 -.319E-04
0.475E+02 -.943E+01 -.196E+02 -.504E+02 0.963E+01 0.201E+02 0.306E+01 -.260E+00 -.456E+00 -.524E-04 -.317E-04 0.188E-04
-.135E+02 -.200E+02 -.472E+02 0.152E+02 0.210E+02 0.498E+02 -.180E+01 -.987E+00 -.248E+01 0.157E-04 0.185E-04 0.150E-04
0.184E+02 -.368E+02 0.149E+02 -.207E+02 0.382E+02 -.148E+02 0.261E+01 -.149E+01 -.246E+00 0.568E-04 0.135E-03 0.303E-04
-.187E+02 -.198E+02 0.384E+02 0.199E+02 0.204E+02 -.411E+02 -.108E+01 -.610E+00 0.278E+01 0.960E-05 0.122E-03 0.272E-04
-.320E+02 -.260E+02 -.200E+02 0.337E+02 0.268E+02 0.219E+02 -.187E+01 -.997E+00 -.208E+01 -.655E-04 0.862E-04 -.496E-04
0.588E+02 -.831E+02 0.397E+02 -.630E+02 0.895E+02 -.433E+02 0.407E+01 -.642E+01 0.367E+01 0.814E-04 0.778E-05 0.627E-04
-----------------------------------------------------------------------------------------------
0.208E+02 -.284E+02 -.859E+01 -.639E-13 0.568E-13 0.000E+00 -.207E+02 0.284E+02 0.858E+01 0.166E-02 -.141E-02 0.781E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64122 2.46460 4.85802 0.002153 -0.028820 0.148763
5.32994 4.95856 4.12547 0.156165 0.148801 -0.051059
3.04882 3.53225 6.78188 -0.153691 0.056209 0.200478
3.07864 5.92764 5.72091 -0.016034 0.097462 -0.054596
3.25940 2.30133 5.73664 -0.001617 -0.170343 -0.260200
5.87811 3.44164 4.42607 -0.036345 0.362016 -0.125400
2.61060 5.09376 7.05749 -0.000125 -0.047994 0.023397
5.50442 6.60226 4.00418 0.119340 -0.059912 0.011325
3.35822 1.04991 6.53124 0.033286 -0.021529 0.017237
2.14814 2.21484 4.74500 -0.053985 0.048406 0.073909
6.47296 2.88254 3.19217 0.017901 -0.072137 -0.159913
6.90838 3.48674 5.49810 -0.007443 0.014063 0.143550
1.13468 5.21950 7.27811 0.125364 -0.059779 0.026732
3.42360 5.54693 8.21047 -0.093261 -0.011360 0.139099
4.19995 7.33402 4.11947 0.266907 -0.104596 -0.121692
6.05059 6.90295 2.63885 0.050336 -0.024062 0.129489
6.46253 7.10643 5.06417 -0.244904 -0.124996 -0.235023
2.59065 6.65928 5.32234 -0.164046 -0.001431 0.093906
-----------------------------------------------------------------------------------
total drift: 0.019128 -0.004464 -0.003378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2107399505 eV
energy without entropy= -90.2390518991 energy(sigma->0) = -90.22017727
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.976 0.005 4.217
2 1.232 2.972 0.004 4.208
3 1.234 2.983 0.005 4.222
4 1.241 2.967 0.010 4.218
5 0.671 0.960 0.312 1.943
6 0.669 0.962 0.313 1.944
7 0.674 0.962 0.304 1.939
8 0.683 0.957 0.197 1.836
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.154 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.148 0.001 0.000 0.148
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.430
User time (sec): 158.154
System time (sec): 1.276
Elapsed time (sec): 159.743
Maximum memory used (kb): 894136.
Average memory used (kb): N/A
Minor page faults: 173152
Major page faults: 0
Voluntary context switches: 4101