./iterations/neb0_image06_iter219_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 06:43:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.228 0.487- 6 1.64 5 1.64
2 0.575 0.478 0.478- 6 1.62 8 1.63
3 0.295 0.352 0.652- 7 1.65 5 1.65
4 0.329 0.576 0.503- 7 1.66 8 1.73
5 0.331 0.216 0.565- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.609 0.320 0.461- 12 1.48 11 1.49 2 1.62 1 1.64
7 0.285 0.516 0.651- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.489 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73
9 0.335 0.105 0.663- 5 1.49
10 0.225 0.194 0.462- 5 1.49
11 0.652 0.299 0.320- 6 1.49
12 0.713 0.292 0.562- 6 1.48
13 0.146 0.547 0.696- 7 1.49
14 0.384 0.576 0.743- 7 1.48
15 0.389 0.812 0.528-
16 0.469 0.650 0.306- 8 1.48
17 0.589 0.716 0.499- 8 1.52
18 0.321 0.782 0.506-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.475065570 0.228499020 0.487258620
0.575437040 0.477713280 0.478462140
0.294920740 0.351843320 0.651741400
0.329409950 0.576316710 0.503208880
0.330991540 0.216270600 0.565021640
0.608582250 0.319634550 0.460640980
0.284537720 0.516341140 0.651387040
0.489362540 0.612801200 0.447545340
0.334500390 0.104908510 0.663391810
0.225474920 0.194174340 0.462441110
0.651565040 0.299267330 0.319689840
0.713298590 0.291861350 0.561934700
0.145839060 0.546568410 0.696470390
0.383530440 0.576021900 0.743251110
0.388912430 0.812072820 0.527745900
0.468984380 0.650287770 0.305946370
0.588622590 0.715714210 0.498617630
0.321050750 0.782221460 0.506303220
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)
0.47506557 0.22849902 0.48725862
0.57543704 0.47771328 0.47846214
0.29492074 0.35184332 0.65174140
0.32940995 0.57631671 0.50320888
0.33099154 0.21627060 0.56502164
0.60858225 0.31963455 0.46064098
0.28453772 0.51634114 0.65138704
0.48936254 0.61280120 0.44754534
0.33450039 0.10490851 0.66339181
0.22547492 0.19417434 0.46244111
0.65156504 0.29926733 0.31968984
0.71329859 0.29186135 0.56193470
0.14583906 0.54656841 0.69647039
0.38353044 0.57602190 0.74325111
0.38891243 0.81207282 0.52774590
0.46898438 0.65028777 0.30594637
0.58862259 0.71571421 0.49861763
0.32105075 0.78222146 0.50630322
position of ions in cartesian coordinates (Angst):
4.75065570 2.28499020 4.87258620
5.75437040 4.77713280 4.78462140
2.94920740 3.51843320 6.51741400
3.29409950 5.76316710 5.03208880
3.30991540 2.16270600 5.65021640
6.08582250 3.19634550 4.60640980
2.84537720 5.16341140 6.51387040
4.89362540 6.12801200 4.47545340
3.34500390 1.04908510 6.63391810
2.25474920 1.94174340 4.62441110
6.51565040 2.99267330 3.19689840
7.13298590 2.91861350 5.61934700
1.45839060 5.46568410 6.96470390
3.83530440 5.76021900 7.43251110
3.88912430 8.12072820 5.27745900
4.68984380 6.50287770 3.05946370
5.88622590 7.15714210 4.98617630
3.21050750 7.82221460 5.06303220
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1347
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3730924E+03 (-0.1431209E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -2936.76026614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37256138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00865662
eigenvalues EBANDS = -267.36610044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.09238221 eV
energy without entropy = 373.10103883 energy(sigma->0) = 373.09526775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3689896E+03 (-0.3565924E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -2936.76026614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37256138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146841
eigenvalues EBANDS = -636.36581996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.10278773 eV
energy without entropy = 4.10131931 energy(sigma->0) = 4.10229826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9956538E+02 (-0.9921029E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -2936.76026614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37256138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01831962
eigenvalues EBANDS = -735.94805392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46259503 eV
energy without entropy = -95.48091464 energy(sigma->0) = -95.46870157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4804510E+01 (-0.4789789E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -2936.76026614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37256138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02577977
eigenvalues EBANDS = -740.76002431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26710527 eV
energy without entropy = -100.29288504 energy(sigma->0) = -100.27569852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.9984153E-01 (-0.9979480E-01)
number of electron 49.9999925 magnetization
augmentation part 2.6863719 magnetization
Broyden mixing:
rms(total) = 0.22479E+01 rms(broyden)= 0.22470E+01
rms(prec ) = 0.27506E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -2936.76026614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37256138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02542341
eigenvalues EBANDS = -740.85950948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36694680 eV
energy without entropy = -100.39237021 energy(sigma->0) = -100.37542127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8547939E+01 (-0.3035552E+01)
number of electron 49.9999936 magnetization
augmentation part 2.1185350 magnetization
Broyden mixing:
rms(total) = 0.11774E+01 rms(broyden)= 0.11770E+01
rms(prec ) = 0.13089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
1.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3037.98568438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08037299
PAW double counting = 3126.29575483 -3064.65127611
entropy T*S EENTRO = 0.01806430
eigenvalues EBANDS = -636.34141665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81900780 eV
energy without entropy = -91.83707210 energy(sigma->0) = -91.82502923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8246284E+00 (-0.1756203E+00)
number of electron 49.9999937 magnetization
augmentation part 2.0290697 magnetization
Broyden mixing:
rms(total) = 0.48080E+00 rms(broyden)= 0.48073E+00
rms(prec ) = 0.58605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
1.1230 1.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3064.38917300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18046176
PAW double counting = 4797.80809001 -4736.27713762
entropy T*S EENTRO = 0.01610519
eigenvalues EBANDS = -611.09790301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99437945 eV
energy without entropy = -91.01048463 energy(sigma->0) = -90.99974784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3760466E+00 (-0.5613843E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0520174 magnetization
Broyden mixing:
rms(total) = 0.16644E+00 rms(broyden)= 0.16643E+00
rms(prec ) = 0.22773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.1832 1.1066 1.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3079.76863593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41250704
PAW double counting = 5523.11355032 -5461.57850942
entropy T*S EENTRO = 0.01468191
eigenvalues EBANDS = -596.57710403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61833287 eV
energy without entropy = -90.63301479 energy(sigma->0) = -90.62322684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8923165E-01 (-0.1292096E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0524309 magnetization
Broyden mixing:
rms(total) = 0.42845E-01 rms(broyden)= 0.42823E-01
rms(prec ) = 0.87317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.3848 1.0862 1.0862 1.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3096.18773598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42410652
PAW double counting = 5820.04808656 -5758.56970093
entropy T*S EENTRO = 0.01445834
eigenvalues EBANDS = -581.02349298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52910123 eV
energy without entropy = -90.54355957 energy(sigma->0) = -90.53392067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1017475E-01 (-0.3612971E-02)
number of electron 49.9999937 magnetization
augmentation part 2.0439628 magnetization
Broyden mixing:
rms(total) = 0.28544E-01 rms(broyden)= 0.28535E-01
rms(prec ) = 0.54597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
2.5067 2.5067 0.9596 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3105.09762015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77267104
PAW double counting = 5838.00552879 -5776.53781945
entropy T*S EENTRO = 0.01468075
eigenvalues EBANDS = -572.44154468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51892648 eV
energy without entropy = -90.53360723 energy(sigma->0) = -90.52382006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4149015E-02 (-0.9843223E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0499978 magnetization
Broyden mixing:
rms(total) = 0.15373E-01 rms(broyden)= 0.15365E-01
rms(prec ) = 0.31217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5875
2.7020 1.9022 1.5957 0.9880 1.1685 1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3107.86140435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73963969
PAW double counting = 5757.59837107 -5696.08852213
entropy T*S EENTRO = 0.01477344
eigenvalues EBANDS = -569.69111045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52307549 eV
energy without entropy = -90.53784893 energy(sigma->0) = -90.52799997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2437109E-02 (-0.2916742E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0473237 magnetization
Broyden mixing:
rms(total) = 0.82722E-02 rms(broyden)= 0.82692E-02
rms(prec ) = 0.19940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
3.3446 2.4575 1.9868 1.1162 1.1162 0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3110.57378981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84571913
PAW double counting = 5784.58253645 -5723.07708656
entropy T*S EENTRO = 0.01470617
eigenvalues EBANDS = -567.08277520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52551260 eV
energy without entropy = -90.54021877 energy(sigma->0) = -90.53041466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3909208E-02 (-0.1681920E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0485618 magnetization
Broyden mixing:
rms(total) = 0.68982E-02 rms(broyden)= 0.68966E-02
rms(prec ) = 0.11915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7303
3.5734 2.4047 2.4047 0.9398 1.1253 1.1253 1.1344 1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3112.16594044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83651602
PAW double counting = 5767.61691396 -5706.09857293
entropy T*S EENTRO = 0.01469682
eigenvalues EBANDS = -565.49821246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52942181 eV
energy without entropy = -90.54411863 energy(sigma->0) = -90.53432075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3444175E-02 (-0.1030886E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0477154 magnetization
Broyden mixing:
rms(total) = 0.39057E-02 rms(broyden)= 0.39021E-02
rms(prec ) = 0.69054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
5.2896 2.6803 2.2065 1.4069 0.9226 1.1008 1.1008 1.0503 1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3113.03790811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85371122
PAW double counting = 5776.31985207 -5714.80567084
entropy T*S EENTRO = 0.01475623
eigenvalues EBANDS = -564.64278379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53286598 eV
energy without entropy = -90.54762222 energy(sigma->0) = -90.53778473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1820251E-02 (-0.3035879E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0470749 magnetization
Broyden mixing:
rms(total) = 0.36876E-02 rms(broyden)= 0.36866E-02
rms(prec ) = 0.53820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9118
5.9153 2.7266 2.3517 1.8407 0.9646 0.9646 1.1048 1.1048 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3113.32184075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85549271
PAW double counting = 5779.26547250 -5717.75250782
entropy T*S EENTRO = 0.01473203
eigenvalues EBANDS = -564.36121215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53468623 eV
energy without entropy = -90.54941827 energy(sigma->0) = -90.53959691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.1588447E-02 (-0.3801054E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0473820 magnetization
Broyden mixing:
rms(total) = 0.18075E-02 rms(broyden)= 0.18049E-02
rms(prec ) = 0.27793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
6.7962 3.2133 2.5634 1.9937 1.2564 1.1356 1.1356 0.9064 0.9540 1.0666
1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3113.35195860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85014678
PAW double counting = 5777.69818332 -5716.18459748
entropy T*S EENTRO = 0.01469483
eigenvalues EBANDS = -564.32792076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53627468 eV
energy without entropy = -90.55096951 energy(sigma->0) = -90.54117296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.6854057E-03 (-0.9866056E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0477771 magnetization
Broyden mixing:
rms(total) = 0.13861E-02 rms(broyden)= 0.13855E-02
rms(prec ) = 0.17850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0033
7.1381 3.4774 2.5670 2.1143 1.5420 1.1271 1.1271 0.9245 0.9961 0.9961
1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3113.26087793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84445003
PAW double counting = 5776.49858411 -5714.98435794
entropy T*S EENTRO = 0.01469707
eigenvalues EBANDS = -564.41463266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53696009 eV
energy without entropy = -90.55165715 energy(sigma->0) = -90.54185911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2284929E-03 (-0.2144369E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0477588 magnetization
Broyden mixing:
rms(total) = 0.83804E-03 rms(broyden)= 0.83795E-03
rms(prec ) = 0.10886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1058
7.5049 4.3152 2.6637 2.5169 1.8403 1.0712 1.0712 1.1542 1.1542 1.1108
1.1108 0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3113.23607904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84327802
PAW double counting = 5776.32327692 -5714.80894735
entropy T*S EENTRO = 0.01469720
eigenvalues EBANDS = -564.43859156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53718858 eV
energy without entropy = -90.55188578 energy(sigma->0) = -90.54208765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.1380630E-03 (-0.2606634E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0475796 magnetization
Broyden mixing:
rms(total) = 0.26649E-03 rms(broyden)= 0.26569E-03
rms(prec ) = 0.38007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0752
7.6031 4.4591 2.5840 2.4275 1.8239 1.8239 1.0747 1.0747 1.1409 1.1409
1.0196 1.0196 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3113.23302823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84352877
PAW double counting = 5776.89068962 -5715.37658512
entropy T*S EENTRO = 0.01470364
eigenvalues EBANDS = -564.44181256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53732664 eV
energy without entropy = -90.55203028 energy(sigma->0) = -90.54222785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2588700E-04 (-0.3876462E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0475856 magnetization
Broyden mixing:
rms(total) = 0.24612E-03 rms(broyden)= 0.24603E-03
rms(prec ) = 0.31570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1041
7.8901 4.7581 2.7462 2.7462 2.1598 1.7907 1.0867 1.0867 1.1515 1.1515
1.1081 1.1081 0.9265 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3113.23638167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84369175
PAW double counting = 5776.96940188 -5715.45530342
entropy T*S EENTRO = 0.01470034
eigenvalues EBANDS = -564.43863863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53735253 eV
energy without entropy = -90.55205286 energy(sigma->0) = -90.54225264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.1480512E-04 (-0.2399690E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0476019 magnetization
Broyden mixing:
rms(total) = 0.10445E-03 rms(broyden)= 0.10433E-03
rms(prec ) = 0.13077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0685
7.9658 4.8863 2.9553 2.6442 1.9715 1.7610 1.0819 1.0819 1.2964 1.2964
1.1454 1.1454 1.0220 1.0220 0.8938 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3113.23629528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84375215
PAW double counting = 5776.80519393 -5715.29108458
entropy T*S EENTRO = 0.01469880
eigenvalues EBANDS = -564.43880959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53736733 eV
energy without entropy = -90.55206613 energy(sigma->0) = -90.54226693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1610193E-05 (-0.4457387E-07)
number of electron 49.9999937 magnetization
augmentation part 2.0476019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.13002604
-Hartree energ DENC = -3113.23697278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84379848
PAW double counting = 5776.77537173 -5715.26128301
entropy T*S EENTRO = 0.01469964
eigenvalues EBANDS = -564.43816023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53736894 eV
energy without entropy = -90.55206858 energy(sigma->0) = -90.54226882
--------------------------------------------------------------------------------------------------------
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 -79.7412 2 -79.7397 3 -79.6104 4 -79.4863 5 -93.1128
6 -93.1008 7 -93.0994 8 -93.3679 9 -39.6260 10 -39.5996
11 -39.6660 12 -39.6939 13 -39.8186 14 -39.6233 15 -40.5707
16 -39.7793 17 -39.6656 18 -40.6955
E-fermi : -5.6851 XC(G=0): -2.5650 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2993 2.00000
2 -23.7651 2.00000
3 -23.6597 2.00000
4 -23.1005 2.00000
5 -14.2185 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
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-16.773 20.582 0.047 0.032 -0.005 -0.059 -0.040 0.006
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total augmentation occupancy for first ion, spin component: 1
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0.133 0.121 2.278 -0.027 0.097 0.285 -0.015 0.065
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 415.88863 1293.84808 -565.60883 -53.91420 -86.90886 -581.42766
Hartree 1055.18725 1729.29877 328.75033 -43.90570 -60.23159 -387.18426
E(xc) -204.22555 -203.78683 -204.95918 -0.04400 0.04155 -0.44791
Local -2043.49816 -3582.49261 -357.44591 97.49029 147.11104 953.57128
n-local 15.59645 14.14778 15.20059 1.48109 -1.59871 0.40243
augment 7.20361 6.97688 7.99617 -0.16710 0.16432 0.49004
Kinetic 740.05899 735.08983 765.73460 -3.32186 2.08624 15.78795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2557237 0.6149630 -2.7991759 -2.3814769 0.6639669 1.1918797
in kB -10.0227787 0.9852798 -4.4847762 -3.8155483 1.0637927 1.9096027
external PRESSURE = -4.5074250 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
-----------------------------------------------------------------------------------------------
-.471E+02 0.189E+03 0.779E+02 0.487E+02 -.204E+03 -.881E+02 -.160E+01 0.150E+02 0.103E+02 0.279E-04 -.390E-03 -.117E-03
-.184E+03 -.659E+02 0.159E+02 0.195E+03 0.713E+02 -.554E+01 -.115E+02 -.523E+01 -.105E+02 -.772E-04 0.273E-03 -.111E-04
0.121E+03 0.689E+02 -.172E+03 -.126E+03 -.748E+02 0.189E+03 0.538E+01 0.583E+01 -.169E+02 -.141E-03 0.102E-03 0.302E-03
0.148E+03 -.118E+03 0.962E+02 -.165E+03 0.123E+03 -.115E+03 0.175E+02 -.476E+01 0.191E+02 0.284E-03 0.182E-03 0.152E-03
0.100E+03 0.153E+03 -.931E+01 -.103E+03 -.156E+03 0.935E+01 0.235E+01 0.284E+01 0.153E+00 0.564E-04 -.298E-04 0.800E-04
-.172E+03 0.813E+02 0.550E+02 0.175E+03 -.811E+02 -.558E+02 -.264E+01 -.390E+00 0.666E+00 -.963E-04 0.135E-05 0.156E-04
0.983E+02 -.901E+02 -.140E+03 -.973E+02 0.922E+02 0.143E+03 -.730E+00 -.240E+01 -.303E+01 0.150E-05 -.115E-03 0.292E-03
-.533E+02 -.155E+03 0.829E+02 0.577E+02 0.156E+03 -.870E+02 -.514E+01 -.146E+01 0.440E+01 0.162E-03 0.624E-04 -.335E-04
0.759E+01 0.403E+02 -.320E+02 -.744E+01 -.428E+02 0.341E+02 -.504E-01 0.238E+01 -.213E+01 -.414E-05 -.516E-04 0.317E-04
0.408E+02 0.217E+02 0.306E+02 -.430E+02 -.222E+02 -.328E+02 0.225E+01 0.471E+00 0.218E+01 -.416E-05 -.280E-04 -.734E-05
-.275E+02 0.140E+02 0.475E+02 0.285E+02 -.146E+02 -.504E+02 -.902E+00 0.397E+00 0.303E+01 0.133E-04 -.182E-04 -.507E-04
-.449E+02 0.163E+02 -.256E+02 0.472E+02 -.171E+02 0.278E+02 -.227E+01 0.545E+00 -.221E+01 0.201E-04 0.294E-06 0.278E-04
0.460E+02 -.168E+02 -.246E+02 -.490E+02 0.175E+02 0.253E+02 0.295E+01 -.587E+00 -.104E+01 0.806E-06 -.211E-05 0.616E-04
-.169E+02 -.254E+02 -.490E+02 0.192E+02 0.267E+02 0.513E+02 -.216E+01 -.132E+01 -.197E+01 -.299E-05 0.254E-04 0.462E-04
-.130E+02 -.341E+02 -.871E+01 0.166E+02 0.364E+02 0.999E+01 -.413E+01 -.194E+01 -.141E+01 0.989E-05 0.363E-04 0.921E-05
-.122E+01 -.227E+02 0.512E+02 0.673E+00 0.234E+02 -.545E+02 0.432E+00 -.882E+00 0.308E+01 0.159E-04 0.437E-04 -.301E-04
-.348E+02 -.387E+02 -.678E+01 0.361E+02 0.406E+02 0.804E+01 -.209E+01 -.195E+01 -.887E+00 -.453E-04 0.226E-04 -.165E-04
0.308E+02 -.264E+02 0.732E+01 -.346E+02 0.251E+02 -.846E+01 0.433E+01 0.188E+01 0.129E+01 0.394E-04 0.559E-04 0.182E-04
-----------------------------------------------------------------------------------------------
-.207E+01 -.847E+01 -.413E+01 -.639E-13 0.924E-13 -.551E-13 0.206E+01 0.846E+01 0.413E+01 0.260E-03 0.170E-03 0.771E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75066 2.28499 4.87259 -0.019193 -0.132987 0.073114
5.75437 4.77713 4.78462 0.019336 0.178104 -0.129638
2.94921 3.51843 6.51741 0.088482 0.002733 -0.080422
3.29410 5.76317 5.03209 1.041819 -0.040852 -0.219755
3.30992 2.16271 5.65022 -0.228322 0.133162 0.191016
6.08582 3.19635 4.60641 0.085114 -0.134148 -0.151193
2.84538 5.16341 6.51387 0.315861 -0.326858 -0.122332
4.89363 6.12801 4.47545 -0.735352 -0.161407 0.224077
3.34500 1.04909 6.63392 0.094853 -0.037803 -0.042929
2.25475 1.94174 4.62441 0.023332 -0.000871 -0.031624
6.51565 2.99267 3.19690 0.069559 -0.182828 0.043596
7.13299 2.91861 5.61935 0.058615 -0.218568 -0.027754
1.45839 5.46568 6.96470 0.015970 0.191449 -0.339780
3.83530 5.76022 7.43251 0.110445 -0.049077 0.416458
3.88912 8.12073 5.27746 -0.583294 0.402800 -0.135199
4.68984 6.50288 3.05946 -0.112747 -0.217812 -0.194661
5.88623 7.15714 4.98618 -0.784914 -0.079363 0.367847
3.21051 7.82221 5.06303 0.540437 0.674326 0.159179
-----------------------------------------------------------------------------------
total drift: -0.002665 -0.013625 -0.003062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5373689441 eV
energy without entropy= -90.5520685843 energy(sigma->0) = -90.54226882
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.236 2.990 0.005 4.231
3 1.236 2.970 0.005 4.211
4 1.245 2.926 0.006 4.178
5 0.671 0.953 0.305 1.929
6 0.674 0.967 0.318 1.959
7 0.674 0.957 0.299 1.929
8 0.670 0.921 0.277 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.148 0.001 0.000 0.149
18 0.152 0.001 0.000 0.153
--------------------------------------------------
tot 9.17 15.67 1.22 26.05
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 158.951
User time (sec): 158.095
System time (sec): 0.856
Elapsed time (sec): 159.191
Maximum memory used (kb): 891200.
Average memory used (kb): N/A
Minor page faults: 135653
Major page faults: 0
Voluntary context switches: 4384