./iterations/neb0_image07_iter102_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 01:14:08
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.223 0.491- 5 1.64 6 1.64
2 0.560 0.465 0.405- 6 1.63 8 1.64
3 0.325 0.353 0.679- 7 1.64 5 1.65
4 0.370 0.583 0.545- 7 1.64 8 1.65
5 0.331 0.222 0.578- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.600 0.313 0.446- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.298 0.515 0.676- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.504 0.611 0.452- 17 1.48 16 1.48 2 1.64 4 1.65
9 0.327 0.100 0.662- 5 1.48
10 0.216 0.230 0.484- 5 1.48
11 0.659 0.253 0.323- 6 1.48
12 0.696 0.319 0.560- 6 1.49
13 0.152 0.542 0.666- 7 1.49
14 0.356 0.571 0.802- 7 1.49
15 0.350 0.825 0.429- 18 0.74
16 0.483 0.681 0.323- 8 1.48
17 0.603 0.685 0.533- 8 1.48
18 0.309 0.783 0.474- 15 0.74
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)
0.470043760 0.222679120 0.491394760
0.560335680 0.465004450 0.404656610
0.325443030 0.352596690 0.678727040
0.370360540 0.582983660 0.545392890
0.330692770 0.222052160 0.578284970
0.600044850 0.312523520 0.445834730
0.298335990 0.514613270 0.676158340
0.503850370 0.611006910 0.452099350
0.327253570 0.100482660 0.662200190
0.216060340 0.229569920 0.484471570
0.658612670 0.253219150 0.323094480
0.695856820 0.319384200 0.560041420
0.151836300 0.541876420 0.666414560
0.355633880 0.570572900 0.801849600
0.350434640 0.824920390 0.429402170
0.483482120 0.681219030 0.323150950
0.603033140 0.685014660 0.533443750
0.308775650 0.782798840 0.474440550
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)
0.47004376 0.22267912 0.49139476
0.56033568 0.46500445 0.40465661
0.32544303 0.35259669 0.67872704
0.37036054 0.58298366 0.54539289
0.33069277 0.22205216 0.57828497
0.60004485 0.31252352 0.44583473
0.29833599 0.51461327 0.67615834
0.50385037 0.61100691 0.45209935
0.32725357 0.10048266 0.66220019
0.21606034 0.22956992 0.48447157
0.65861267 0.25321915 0.32309448
0.69585682 0.31938420 0.56004142
0.15183630 0.54187642 0.66641456
0.35563388 0.57057290 0.80184960
0.35043464 0.82492039 0.42940217
0.48348212 0.68121903 0.32315095
0.60303314 0.68501466 0.53344375
0.30877565 0.78279884 0.47444055
position of ions in cartesian coordinates (Angst):
4.70043760 2.22679120 4.91394760
5.60335680 4.65004450 4.04656610
3.25443030 3.52596690 6.78727040
3.70360540 5.82983660 5.45392890
3.30692770 2.22052160 5.78284970
6.00044850 3.12523520 4.45834730
2.98335990 5.14613270 6.76158340
5.03850370 6.11006910 4.52099350
3.27253570 1.00482660 6.62200190
2.16060340 2.29569920 4.84471570
6.58612670 2.53219150 3.23094480
6.95856820 3.19384200 5.60041420
1.51836300 5.41876420 6.66414560
3.55633880 5.70572900 8.01849600
3.50434640 8.24920390 4.29402170
4.83482120 6.81219030 3.23150950
6.03033140 6.85014660 5.33443750
3.08775650 7.82798840 4.74440550
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4066 (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) : 0.3776106E+03 (-0.1428410E+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 = 1114.55544676
-Hartree energ DENC = -2903.86220752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36763687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00275774
eigenvalues EBANDS = -266.17234427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.61059208 eV
energy without entropy = 377.61334982 energy(sigma->0) = 377.61151133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3741946E+03 (-0.3622366E+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 = 1114.55544676
-Hartree energ DENC = -2903.86220752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36763687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00588943
eigenvalues EBANDS = -640.37561601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41596751 eV
energy without entropy = 3.41007808 energy(sigma->0) = 3.41400437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9981051E+02 (-0.9947573E+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 = 1114.55544676
-Hartree energ DENC = -2903.86220752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36763687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01535624
eigenvalues EBANDS = -740.19558966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.39453933 eV
energy without entropy = -96.40989557 energy(sigma->0) = -96.39965808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4603536E+01 (-0.4592663E+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 = 1114.55544676
-Hartree energ DENC = -2903.86220752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36763687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01991594
eigenvalues EBANDS = -744.80368495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99807492 eV
energy without entropy = -101.01799086 energy(sigma->0) = -101.00471357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9226066E-01 (-0.9222293E-01)
number of electron 49.9999968 magnetization
augmentation part 2.7024515 magnetization
Broyden mixing:
rms(total) = 0.22793E+01 rms(broyden)= 0.22784E+01
rms(prec ) = 0.27813E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -2903.86220752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36763687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01957712
eigenvalues EBANDS = -744.89560678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09033557 eV
energy without entropy = -101.10991269 energy(sigma->0) = -101.09686128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8668975E+01 (-0.3069304E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1374145 magnetization
Broyden mixing:
rms(total) = 0.11942E+01 rms(broyden)= 0.11939E+01
rms(prec ) = 0.13270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
1.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3006.06010683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16550165
PAW double counting = 3168.66719713 -3107.06576412
entropy T*S EENTRO = 0.02003028
eigenvalues EBANDS = -639.33881692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.42136087 eV
energy without entropy = -92.44139115 energy(sigma->0) = -92.42803763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8794796E+00 (-0.1687499E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0488636 magnetization
Broyden mixing:
rms(total) = 0.48154E+00 rms(broyden)= 0.48148E+00
rms(prec ) = 0.58624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1142 1.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3033.24021462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36100497
PAW double counting = 4913.08120509 -4851.61662975
entropy T*S EENTRO = 0.01744626
eigenvalues EBANDS = -613.33529115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54188124 eV
energy without entropy = -91.55932750 energy(sigma->0) = -91.54769666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3827714E+00 (-0.5600105E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0681412 magnetization
Broyden mixing:
rms(total) = 0.16322E+00 rms(broyden)= 0.16321E+00
rms(prec ) = 0.22320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.1861 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3049.10069989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65614951
PAW double counting = 5685.95548528 -5624.50348400
entropy T*S EENTRO = 0.01552284
eigenvalues EBANDS = -598.37268150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15910981 eV
energy without entropy = -91.17463265 energy(sigma->0) = -91.16428409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8408858E-01 (-0.1321473E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0703430 magnetization
Broyden mixing:
rms(total) = 0.42717E-01 rms(broyden)= 0.42696E-01
rms(prec ) = 0.86581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
2.4601 1.0971 1.0971 1.7055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3065.03770422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65275024
PAW double counting = 5989.34548131 -5927.94777492
entropy T*S EENTRO = 0.01518599
eigenvalues EBANDS = -583.29355758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07502123 eV
energy without entropy = -91.09020722 energy(sigma->0) = -91.08008323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9289944E-02 (-0.4738984E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0596559 magnetization
Broyden mixing:
rms(total) = 0.30852E-01 rms(broyden)= 0.30839E-01
rms(prec ) = 0.53579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
2.4531 2.4531 0.9334 1.1431 1.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3075.37072537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05910713
PAW double counting = 6005.58748827 -5944.20449257
entropy T*S EENTRO = 0.01515262
eigenvalues EBANDS = -573.34285932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06573129 eV
energy without entropy = -91.08088391 energy(sigma->0) = -91.07078216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4490039E-02 (-0.1198474E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0663845 magnetization
Broyden mixing:
rms(total) = 0.13334E-01 rms(broyden)= 0.13326E-01
rms(prec ) = 0.29462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
2.7979 2.1870 1.6898 0.9342 1.1486 1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3076.49456802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96343475
PAW double counting = 5921.45473336 -5860.02515081
entropy T*S EENTRO = 0.01504995
eigenvalues EBANDS = -572.17431852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07022133 eV
energy without entropy = -91.08527128 energy(sigma->0) = -91.07523798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3298454E-02 (-0.3651237E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0686915 magnetization
Broyden mixing:
rms(total) = 0.14722E-01 rms(broyden)= 0.14721E-01
rms(prec ) = 0.22647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7650
3.5249 2.6760 1.8220 1.0275 1.0275 1.1388 1.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3079.28906831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04225896
PAW double counting = 5932.25152492 -5870.81399908
entropy T*S EENTRO = 0.01500527
eigenvalues EBANDS = -569.46983948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07351978 eV
energy without entropy = -91.08852505 energy(sigma->0) = -91.07852154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3743091E-02 (-0.2655530E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0643226 magnetization
Broyden mixing:
rms(total) = 0.55454E-02 rms(broyden)= 0.55386E-02
rms(prec ) = 0.99021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8059
4.2946 2.5583 2.2080 1.1306 1.1306 1.0000 1.0000 1.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3081.02368646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06898928
PAW double counting = 5938.48283896 -5877.05066007
entropy T*S EENTRO = 0.01497798
eigenvalues EBANDS = -567.76032052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07726287 eV
energy without entropy = -91.09224085 energy(sigma->0) = -91.08225553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2571322E-02 (-0.6307096E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0635802 magnetization
Broyden mixing:
rms(total) = 0.59111E-02 rms(broyden)= 0.59101E-02
rms(prec ) = 0.82471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
5.2689 2.5793 2.4956 1.5047 1.0925 1.0925 0.9119 1.0342 1.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3081.84252939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09249915
PAW double counting = 5949.52978350 -5888.09943423
entropy T*S EENTRO = 0.01496199
eigenvalues EBANDS = -566.96571317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07983419 eV
energy without entropy = -91.09479619 energy(sigma->0) = -91.08482153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2563207E-02 (-0.2999280E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0640082 magnetization
Broyden mixing:
rms(total) = 0.35404E-02 rms(broyden)= 0.35401E-02
rms(prec ) = 0.48683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9929
6.3371 2.7911 2.5229 2.0175 1.1154 1.1154 0.9578 0.9578 1.0570 1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3082.02306553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08913013
PAW double counting = 5946.31638717 -5884.88699448
entropy T*S EENTRO = 0.01496535
eigenvalues EBANDS = -566.78341799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08239740 eV
energy without entropy = -91.09736275 energy(sigma->0) = -91.08738585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1064360E-02 (-0.4263976E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0658365 magnetization
Broyden mixing:
rms(total) = 0.30359E-02 rms(broyden)= 0.30336E-02
rms(prec ) = 0.39005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0149
6.6671 3.1950 2.6105 2.0041 1.1206 1.1206 1.2977 1.1587 1.1587 0.9154
0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3081.78666859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06993652
PAW double counting = 5937.79344933 -5876.36048168
entropy T*S EENTRO = 0.01495391
eigenvalues EBANDS = -567.00524920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08346176 eV
energy without entropy = -91.09841567 energy(sigma->0) = -91.08844640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4851213E-03 (-0.1175622E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0651732 magnetization
Broyden mixing:
rms(total) = 0.10964E-02 rms(broyden)= 0.10953E-02
rms(prec ) = 0.14091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0219
7.1353 3.5058 2.6050 2.2357 1.7105 1.1125 1.1125 1.1087 1.1087 0.9048
0.9048 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3081.85124647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07363691
PAW double counting = 5941.24792910 -5879.81616105
entropy T*S EENTRO = 0.01493860
eigenvalues EBANDS = -566.94364193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08394688 eV
energy without entropy = -91.09888549 energy(sigma->0) = -91.08892642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1713197E-03 (-0.2860206E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0650695 magnetization
Broyden mixing:
rms(total) = 0.76613E-03 rms(broyden)= 0.76591E-03
rms(prec ) = 0.98984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0306
7.3785 3.9792 2.4657 2.4657 1.8898 1.0644 1.0644 1.1261 1.1261 0.9166
0.9166 1.0021 1.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3081.81552906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07205778
PAW double counting = 5941.54585652 -5880.11379568
entropy T*S EENTRO = 0.01493976
eigenvalues EBANDS = -566.97824547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08411820 eV
energy without entropy = -91.09905796 energy(sigma->0) = -91.08909812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.7252090E-04 (-0.9884987E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0649388 magnetization
Broyden mixing:
rms(total) = 0.25304E-03 rms(broyden)= 0.25260E-03
rms(prec ) = 0.37841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0747
7.7237 4.4324 2.6578 2.6578 1.7213 1.7213 1.1221 1.1221 1.1461 1.1461
0.9117 0.9117 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3081.81595902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07255613
PAW double counting = 5942.00484793 -5880.57310589
entropy T*S EENTRO = 0.01494899
eigenvalues EBANDS = -566.97807681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08419072 eV
energy without entropy = -91.09913972 energy(sigma->0) = -91.08917372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.5203679E-04 (-0.8472567E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0649825 magnetization
Broyden mixing:
rms(total) = 0.28555E-03 rms(broyden)= 0.28543E-03
rms(prec ) = 0.36164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0386
7.8375 4.6903 2.7581 2.5210 1.9103 1.9103 1.0806 1.0806 1.1286 1.1286
0.9714 0.9714 0.9271 0.9271 0.7370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3081.79977188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07173328
PAW double counting = 5941.93537921 -5880.50356122
entropy T*S EENTRO = 0.01495003
eigenvalues EBANDS = -566.99357012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08424276 eV
energy without entropy = -91.09919279 energy(sigma->0) = -91.08922610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8951199E-05 (-0.1271009E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0649825 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.55544676
-Hartree energ DENC = -3081.80266641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07188342
PAW double counting = 5942.06830904 -5880.63648505
entropy T*S EENTRO = 0.01494707
eigenvalues EBANDS = -566.99083773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08425171 eV
energy without entropy = -91.09919879 energy(sigma->0) = -91.08923407
--------------------------------------------------------------------------------------------------------
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 -79.6946 2 -79.6454 3 -79.7082 4 -79.7578 5 -93.1354
6 -93.0544 7 -93.1733 8 -93.1701 9 -39.7668 10 -39.6980
11 -39.6132 12 -39.5733 13 -39.6675 14 -39.6675 15 -40.5046
16 -39.7160 17 -39.7283 18 -40.5821
E-fermi : -5.7130 XC(G=0): -2.5740 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3429 2.00000
2 -23.8194 2.00000
3 -23.7817 2.00000
4 -23.2374 2.00000
5 -14.3091 2.00000
6 -13.1064 2.00000
7 -13.0119 2.00000
8 -11.0681 2.00000
9 -10.4592 2.00000
10 -9.8624 2.00000
11 -9.6096 2.00000
12 -9.2863 2.00000
13 -9.1329 2.00000
14 -8.9258 2.00000
15 -8.6223 2.00000
16 -8.4974 2.00000
17 -8.0727 2.00000
18 -7.6365 2.00000
19 -7.5973 2.00000
20 -7.1433 2.00000
21 -6.9617 2.00000
22 -6.7438 2.00000
23 -6.2255 2.00175
24 -6.1506 2.00832
25 -5.8762 1.98798
26 0.1732 0.00000
27 0.3390 0.00000
28 0.4579 0.00000
29 0.6099 0.00000
30 0.8184 0.00000
31 1.3361 0.00000
32 1.4513 0.00000
33 1.4899 0.00000
34 1.5861 0.00000
35 1.7429 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3433 2.00000
2 -23.8199 2.00000
3 -23.7821 2.00000
4 -23.2379 2.00000
5 -14.3093 2.00000
6 -13.1068 2.00000
7 -13.0122 2.00000
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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
13.681 -16.763 -0.042 -0.020 0.005 0.053 0.025 -0.006
-16.763 20.569 0.053 0.025 -0.006 -0.067 -0.032 0.008
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-0.020 0.025 0.014 -10.252 0.062 -0.018 12.665 -0.083
0.005 -0.006 -0.040 0.062 -10.345 0.053 -0.083 12.789
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0.025 -0.032 -0.018 12.665 -0.083 0.024 -15.564 0.111
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total augmentation occupancy for first ion, spin component: 1
3.011 0.574 0.147 0.069 -0.018 0.060 0.028 -0.007
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0.147 0.137 2.268 -0.029 0.077 0.282 -0.019 0.054
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-0.007 -0.003 0.054 -0.084 0.411 0.015 -0.024 0.077
------------------------ 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 86.51825 1253.63795 -225.60286 -50.85282 -73.35911 -738.64520
Hartree 800.87781 1694.43645 586.49854 -47.52406 -48.03351 -479.73276
E(xc) -204.77798 -204.19393 -205.05460 -0.03384 -0.11961 -0.67456
Local -1466.12091 -3506.73650 -949.43321 100.65510 117.32334 1193.41890
n-local 13.77818 14.81677 15.81036 0.51959 0.01370 0.54835
augment 7.76005 6.91772 7.85888 -0.13999 0.11361 0.77845
Kinetic 752.13328 733.45258 759.12708 -4.18490 4.10720 24.81305
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2982612 -0.1358991 -3.2627601 -1.5609157 0.0456164 0.5062366
in kB -3.6822220 -0.2177345 -5.2275203 -2.5008637 0.0730855 0.8110808
external PRESSURE = -3.0424923 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
-----------------------------------------------------------------------------------------------
-.381E+02 0.192E+03 0.648E+02 0.402E+02 -.209E+03 -.729E+02 -.203E+01 0.172E+02 0.804E+01 0.255E-05 -.263E-03 0.238E-03
-.126E+03 -.422E+02 0.164E+03 0.129E+03 0.440E+02 -.182E+03 -.308E+01 -.172E+01 0.185E+02 0.299E-03 0.134E-03 -.264E-03
0.737E+02 0.663E+02 -.196E+03 -.693E+02 -.728E+02 0.216E+03 -.444E+01 0.643E+01 -.199E+02 -.991E-05 -.235E-03 0.901E-03
0.921E+02 -.144E+03 0.690E+01 -.103E+03 0.152E+03 -.142E+02 0.114E+02 -.732E+01 0.708E+01 0.141E-03 0.253E-03 0.486E-03
0.118E+03 0.143E+03 -.112E+02 -.120E+03 -.145E+03 0.109E+02 0.276E+01 0.204E+01 0.290E+00 -.463E-03 0.564E-03 0.103E-02
-.168E+03 0.810E+02 0.387E+02 0.171E+03 -.810E+02 -.389E+02 -.332E+01 -.190E+00 0.266E+00 0.428E-03 0.128E-03 -.121E-03
0.108E+03 -.879E+02 -.136E+03 -.110E+03 0.893E+02 0.138E+03 0.167E+01 -.129E+01 -.245E+01 -.183E-03 -.119E-02 0.870E-03
-.725E+02 -.159E+03 0.584E+02 0.759E+02 0.161E+03 -.598E+02 -.346E+01 -.216E+01 0.140E+01 0.590E-03 0.339E-03 -.368E-03
0.111E+02 0.423E+02 -.280E+02 -.111E+02 -.451E+02 0.299E+02 0.742E-01 0.268E+01 -.186E+01 -.512E-04 -.354E-04 0.708E-04
0.460E+02 0.145E+02 0.277E+02 -.485E+02 -.144E+02 -.299E+02 0.247E+01 -.165E+00 0.202E+01 -.633E-04 -.378E-05 0.553E-04
-.308E+02 0.241E+02 0.404E+02 0.321E+02 -.255E+02 -.430E+02 -.126E+01 0.124E+01 0.269E+01 0.694E-04 -.517E-04 -.872E-04
-.458E+02 0.753E+01 -.294E+02 0.479E+02 -.747E+01 0.318E+02 -.201E+01 -.159E+00 -.239E+01 0.792E-04 0.156E-04 0.689E-04
0.511E+02 -.154E+02 -.104E+02 -.541E+02 0.160E+02 0.102E+02 0.309E+01 -.576E+00 0.195E+00 -.654E-04 -.463E-04 0.116E-03
-.618E+01 -.235E+02 -.490E+02 0.739E+01 0.246E+02 0.516E+02 -.121E+01 -.118E+01 -.268E+01 -.455E-05 -.156E-04 0.908E-04
-.333E+00 -.300E+02 0.231E+02 0.315E+01 0.334E+02 -.264E+02 -.284E+01 -.294E+01 0.315E+01 0.355E-04 0.709E-04 0.269E-04
-.144E+01 -.307E+02 0.449E+02 0.772E+00 0.323E+02 -.477E+02 0.357E+00 -.150E+01 0.285E+01 0.438E-04 0.892E-04 -.726E-04
-.389E+02 -.341E+02 -.185E+02 0.411E+02 0.358E+02 0.204E+02 -.215E+01 -.162E+01 -.174E+01 0.201E-04 0.664E-04 0.107E-04
0.291E+02 -.155E+02 -.299E+01 -.323E+02 0.127E+02 0.625E+01 0.296E+01 0.295E+01 -.314E+01 0.258E-04 0.130E-03 0.204E-04
-----------------------------------------------------------------------------------------------
0.107E+01 -.117E+02 -.123E+02 -.497E-13 -.746E-13 -.728E-13 -.107E+01 0.117E+02 0.123E+02 0.894E-03 -.490E-04 0.307E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70044 2.22679 4.91395 0.032544 0.001887 -0.076035
5.60336 4.65004 4.04657 0.066065 0.079144 -0.057418
3.25443 3.52597 6.78727 -0.016410 -0.061973 0.038439
3.70361 5.82984 5.45393 0.063514 0.069492 -0.176318
3.30693 2.22052 5.78285 0.076190 0.161500 0.011035
6.00045 3.12524 4.45835 0.227654 -0.247213 0.043996
2.98336 5.14613 6.76158 -0.062571 0.111189 0.083633
5.03850 6.11007 4.52099 0.001665 -0.283153 0.027747
3.27254 1.00483 6.62200 0.008417 -0.109123 0.051728
2.16060 2.29570 4.84472 -0.088436 -0.053656 -0.092629
6.58613 2.53219 3.23094 0.012525 -0.168194 0.070715
6.95857 3.19384 5.60041 0.020772 -0.099015 -0.020959
1.51836 5.41876 6.66415 0.098782 -0.024079 -0.034644
3.55634 5.70573 8.01850 0.003751 -0.012899 -0.067261
3.50435 8.24920 4.29402 -0.024173 0.418905 -0.164996
4.83482 6.81219 3.23151 -0.309301 0.040796 0.096480
6.03033 6.85015 5.33444 0.108513 0.038096 0.143242
3.08776 7.82799 4.74441 -0.219502 0.138295 0.123246
-----------------------------------------------------------------------------------
total drift: 0.002512 0.001264 0.008181
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0842517117 eV
energy without entropy= -91.0991987855 energy(sigma->0) = -91.08923407
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.237 2.984 0.005 4.226
3 1.238 2.970 0.005 4.213
4 1.233 2.979 0.005 4.217
5 0.674 0.960 0.306 1.940
6 0.673 0.963 0.313 1.948
7 0.672 0.955 0.307 1.933
8 0.673 0.957 0.306 1.936
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
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 0.152
14 0.152 0.001 0.000 0.152
15 0.160 0.001 0.000 0.162
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.25 26.18
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 154.089
User time (sec): 153.281
System time (sec): 0.808
Elapsed time (sec): 154.248
Maximum memory used (kb): 888488.
Average memory used (kb): N/A
Minor page faults: 169460
Major page faults: 0
Voluntary context switches: 2494