./iterations/neb0_image09_iter190_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 05:21:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.494- 6 1.64 5 1.65
2 0.568 0.452 0.402- 8 1.64 6 1.65
3 0.323 0.349 0.677- 5 1.64 7 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.097 0.671- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.660- 7 1.49
14 0.356 0.568 0.798- 7 1.49
15 0.319 0.906 0.427- 18 0.76
16 0.474 0.675 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.287 0.856 0.473- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472227120 0.216317060 0.493918380
0.568373340 0.452289600 0.401686170
0.323134040 0.349094270 0.677409320
0.374967560 0.577883560 0.543056560
0.333333180 0.215492770 0.582147510
0.605581750 0.297825770 0.444560620
0.299350340 0.512083540 0.672946920
0.510851590 0.597318120 0.452431210
0.335466520 0.097088470 0.671489580
0.218203960 0.212672160 0.487539810
0.659491120 0.229252940 0.324565330
0.704560450 0.301905380 0.555877960
0.154139560 0.541122710 0.659546380
0.355885170 0.568261300 0.798389800
0.318659040 0.906485650 0.426608270
0.474245320 0.675302940 0.331746560
0.614984820 0.666046660 0.534044410
0.286631230 0.856075030 0.473092880
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)
0.47222712 0.21631706 0.49391838
0.56837334 0.45228960 0.40168617
0.32313404 0.34909427 0.67740932
0.37496756 0.57788356 0.54305656
0.33333318 0.21549277 0.58214751
0.60558175 0.29782577 0.44456062
0.29935034 0.51208354 0.67294692
0.51085159 0.59731812 0.45243121
0.33546652 0.09708847 0.67148958
0.21820396 0.21267216 0.48753981
0.65949112 0.22925294 0.32456533
0.70456045 0.30190538 0.55587796
0.15413956 0.54112271 0.65954638
0.35588517 0.56826130 0.79838980
0.31865904 0.90648565 0.42660827
0.47424532 0.67530294 0.33174656
0.61498482 0.66604666 0.53404441
0.28663123 0.85607503 0.47309288
position of ions in cartesian coordinates (Angst):
4.72227120 2.16317060 4.93918380
5.68373340 4.52289600 4.01686170
3.23134040 3.49094270 6.77409320
3.74967560 5.77883560 5.43056560
3.33333180 2.15492770 5.82147510
6.05581750 2.97825770 4.44560620
2.99350340 5.12083540 6.72946920
5.10851590 5.97318120 4.52431210
3.35466520 0.97088470 6.71489580
2.18203960 2.12672160 4.87539810
6.59491120 2.29252940 3.24565330
7.04560450 3.01905380 5.55877960
1.54139560 5.41122710 6.59546380
3.55885170 5.68261300 7.98389800
3.18659040 9.06485650 4.26608270
4.74245320 6.75302940 3.31746560
6.14984820 6.66046660 5.34044410
2.86631230 8.56075030 4.73092880
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
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 : 624
total energy-change (2. order) : 0.3742679E+03 (-0.1428133E+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 = 1069.89170255
-Hartree energ DENC = -2861.23863046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06086684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01931517
eigenvalues EBANDS = -267.19015703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.26791506 eV
energy without entropy = 374.24859989 energy(sigma->0) = 374.26147667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3710023E+03 (-0.3582793E+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 = 1069.89170255
-Hartree energ DENC = -2861.23863046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06086684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146973
eigenvalues EBANDS = -638.17465277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26557388 eV
energy without entropy = 3.26410415 energy(sigma->0) = 3.26508397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9990579E+02 (-0.9957399E+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 = 1069.89170255
-Hartree energ DENC = -2861.23863046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06086684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01450532
eigenvalues EBANDS = -738.09347944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64021720 eV
energy without entropy = -96.65472252 energy(sigma->0) = -96.64505230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4615823E+01 (-0.4605110E+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 = 1069.89170255
-Hartree energ DENC = -2861.23863046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06086684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01813972
eigenvalues EBANDS = -742.71293671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25604007 eV
energy without entropy = -101.27417978 energy(sigma->0) = -101.26208664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9105091E-01 (-0.9101025E-01)
number of electron 49.9999943 magnetization
augmentation part 2.7009770 magnetization
Broyden mixing:
rms(total) = 0.22706E+01 rms(broyden)= 0.22697E+01
rms(prec ) = 0.27738E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -2861.23863046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06086684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01778449
eigenvalues EBANDS = -742.80363239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34709098 eV
energy without entropy = -101.36487547 energy(sigma->0) = -101.35301914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8670331E+01 (-0.3095447E+01)
number of electron 49.9999948 magnetization
augmentation part 2.1324466 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -2963.27639390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90141145
PAW double counting = 3158.54467224 -3096.93890530
entropy T*S EENTRO = 0.01766771
eigenvalues EBANDS = -637.45206555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67675961 eV
energy without entropy = -92.69442732 energy(sigma->0) = -92.68264885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8680905E+00 (-0.1716455E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0464558 magnetization
Broyden mixing:
rms(total) = 0.47941E+00 rms(broyden)= 0.47935E+00
rms(prec ) = 0.58304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1133 1.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -2989.66375455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08404814
PAW double counting = 4879.44564437 -4817.96591227
entropy T*S EENTRO = 0.01545561
eigenvalues EBANDS = -612.25100415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80866911 eV
energy without entropy = -91.82412472 energy(sigma->0) = -91.81382098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3750081E+00 (-0.5421542E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0652245 magnetization
Broyden mixing:
rms(total) = 0.16301E+00 rms(broyden)= 0.16300E+00
rms(prec ) = 0.22188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1955 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3005.28037324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38734645
PAW double counting = 5650.09649029 -5588.62918537
entropy T*S EENTRO = 0.01412207
eigenvalues EBANDS = -597.54891497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43366104 eV
energy without entropy = -91.44778311 energy(sigma->0) = -91.43836840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8155490E-01 (-0.1317470E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0675033 magnetization
Broyden mixing:
rms(total) = 0.42273E-01 rms(broyden)= 0.42252E-01
rms(prec ) = 0.85085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
2.4307 1.0967 1.0967 1.6746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3021.02936346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39216915
PAW double counting = 5953.01458588 -5891.60048516
entropy T*S EENTRO = 0.01407712
eigenvalues EBANDS = -582.66994342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35210614 eV
energy without entropy = -91.36618326 energy(sigma->0) = -91.35679852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8250320E-02 (-0.4406385E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0569211 magnetization
Broyden mixing:
rms(total) = 0.29953E-01 rms(broyden)= 0.29941E-01
rms(prec ) = 0.52918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
2.4706 2.4706 0.9459 1.1568 1.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3030.79525398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77550745
PAW double counting = 5965.31325550 -5903.91427388
entropy T*S EENTRO = 0.01440717
eigenvalues EBANDS = -573.26435183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34385582 eV
energy without entropy = -91.35826299 energy(sigma->0) = -91.34865821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4324564E-02 (-0.1166653E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0636846 magnetization
Broyden mixing:
rms(total) = 0.13112E-01 rms(broyden)= 0.13105E-01
rms(prec ) = 0.29188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
2.7960 1.9258 1.9258 0.9520 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3032.08750689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69110601
PAW double counting = 5888.46060405 -5827.01624235
entropy T*S EENTRO = 0.01435369
eigenvalues EBANDS = -571.93734863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34818039 eV
energy without entropy = -91.36253407 energy(sigma->0) = -91.35296495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3239664E-02 (-0.2862557E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0642674 magnetization
Broyden mixing:
rms(total) = 0.10722E-01 rms(broyden)= 0.10721E-01
rms(prec ) = 0.18964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7621
3.5279 2.5436 1.9906 0.9920 0.9920 1.1444 1.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3035.09865483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78798127
PAW double counting = 5903.11556870 -5841.66733025
entropy T*S EENTRO = 0.01431678
eigenvalues EBANDS = -569.03015546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35142005 eV
energy without entropy = -91.36573683 energy(sigma->0) = -91.35619231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3524111E-02 (-0.1142835E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0624542 magnetization
Broyden mixing:
rms(total) = 0.44627E-02 rms(broyden)= 0.44608E-02
rms(prec ) = 0.90376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8356
4.2644 2.5396 2.1445 1.3748 0.9432 1.0751 1.1717 1.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3036.59439309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79771993
PAW double counting = 5901.68038572 -5840.23199377
entropy T*S EENTRO = 0.01435648
eigenvalues EBANDS = -567.54787319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35494416 eV
energy without entropy = -91.36930064 energy(sigma->0) = -91.35972965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3296973E-02 (-0.7547839E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0614553 magnetization
Broyden mixing:
rms(total) = 0.38572E-02 rms(broyden)= 0.38543E-02
rms(prec ) = 0.60849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8749
5.2890 2.6469 2.2757 1.3860 0.9226 1.1120 1.1120 1.0651 1.0651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3037.30276424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80816261
PAW double counting = 5909.09255667 -5847.64642572
entropy T*S EENTRO = 0.01439579
eigenvalues EBANDS = -566.85101999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35824113 eV
energy without entropy = -91.37263692 energy(sigma->0) = -91.36303973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1264893E-02 (-0.1439073E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0611783 magnetization
Broyden mixing:
rms(total) = 0.33578E-02 rms(broyden)= 0.33574E-02
rms(prec ) = 0.48472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9832
6.2630 2.8604 2.3609 1.9184 1.1721 1.1721 0.9437 0.9437 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3037.46254415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81136309
PAW double counting = 5910.24355958 -5848.79824531
entropy T*S EENTRO = 0.01437600
eigenvalues EBANDS = -566.69486897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35950603 eV
energy without entropy = -91.37388202 energy(sigma->0) = -91.36429803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1479683E-02 (-0.3271405E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0623080 magnetization
Broyden mixing:
rms(total) = 0.16732E-02 rms(broyden)= 0.16707E-02
rms(prec ) = 0.24559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0275
6.8715 3.2422 2.5750 2.0066 1.3004 1.1555 1.1555 0.9431 0.9431 1.0549
1.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3037.34084413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79802387
PAW double counting = 5904.40171580 -5842.95388840
entropy T*S EENTRO = 0.01435643
eigenvalues EBANDS = -566.80720301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36098571 eV
energy without entropy = -91.37534214 energy(sigma->0) = -91.36577119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4509677E-03 (-0.7191102E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0624258 magnetization
Broyden mixing:
rms(total) = 0.12851E-02 rms(broyden)= 0.12846E-02
rms(prec ) = 0.16626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0443
7.0545 3.6003 2.6594 2.3205 1.7078 1.0564 1.0564 1.1096 1.1096 0.9167
0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3037.34293108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79749873
PAW double counting = 5904.59443555 -5843.14687355
entropy T*S EENTRO = 0.01437045
eigenvalues EBANDS = -566.80479051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36143668 eV
energy without entropy = -91.37580712 energy(sigma->0) = -91.36622683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2424100E-03 (-0.3871621E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0622401 magnetization
Broyden mixing:
rms(total) = 0.84229E-03 rms(broyden)= 0.84199E-03
rms(prec ) = 0.10290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0533
7.3111 4.2278 2.7270 2.4215 1.7973 0.9572 0.9572 1.1648 1.1648 1.0876
1.0876 0.9265 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3037.31870384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79660041
PAW double counting = 5904.48362615 -5843.03627151
entropy T*S EENTRO = 0.01437191
eigenvalues EBANDS = -566.82815595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36167909 eV
energy without entropy = -91.37605100 energy(sigma->0) = -91.36646972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4883372E-04 (-0.7322083E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0620740 magnetization
Broyden mixing:
rms(total) = 0.41659E-03 rms(broyden)= 0.41643E-03
rms(prec ) = 0.55307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0428
7.5905 4.3732 2.7477 2.4043 1.8821 1.0291 1.0291 1.1845 1.1845 1.1317
1.1317 0.9825 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3037.32916774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79746603
PAW double counting = 5905.39617502 -5843.94915346
entropy T*S EENTRO = 0.01437136
eigenvalues EBANDS = -566.81827286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36172792 eV
energy without entropy = -91.37609928 energy(sigma->0) = -91.36651837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.2941743E-04 (-0.5284575E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0620587 magnetization
Broyden mixing:
rms(total) = 0.12698E-03 rms(broyden)= 0.12652E-03
rms(prec ) = 0.19966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0557
7.8411 4.6392 2.6778 2.6778 1.9539 1.7721 1.0128 1.0128 1.1285 1.1285
1.0988 1.0988 0.9190 0.9375 0.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3037.32701402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79757641
PAW double counting = 5905.44882096 -5844.00181265
entropy T*S EENTRO = 0.01436815
eigenvalues EBANDS = -566.82054992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36175734 eV
energy without entropy = -91.37612549 energy(sigma->0) = -91.36654672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1705588E-04 (-0.2834447E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0620672 magnetization
Broyden mixing:
rms(total) = 0.20926E-03 rms(broyden)= 0.20921E-03
rms(prec ) = 0.26172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
7.9228 4.7401 2.7345 2.7345 2.0673 1.8673 1.0522 1.0522 1.0909 1.0909
1.1165 1.1165 0.9996 0.9996 0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3037.32387778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79740673
PAW double counting = 5905.49962249 -5844.05262175
entropy T*S EENTRO = 0.01436757
eigenvalues EBANDS = -566.82352539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36177439 eV
energy without entropy = -91.37614197 energy(sigma->0) = -91.36656358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3381642E-05 (-0.5245374E-07)
number of electron 49.9999950 magnetization
augmentation part 2.0620672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.89170255
-Hartree energ DENC = -3037.32391187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79740283
PAW double counting = 5905.52915826 -5844.08213671
entropy T*S EENTRO = 0.01436786
eigenvalues EBANDS = -566.82351189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36177778 eV
energy without entropy = -91.37614564 energy(sigma->0) = -91.36656706
--------------------------------------------------------------------------------------------------------
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 -79.7000 2 -79.7020 3 -79.7268 4 -79.7610 5 -93.1427
6 -93.1303 7 -93.1744 8 -93.1432 9 -39.6802 10 -39.6611
11 -39.6915 12 -39.6344 13 -39.7129 14 -39.7089 15 -40.3874
16 -39.6696 17 -39.6640 18 -40.3919
E-fermi : -5.7207 XC(G=0): -2.6013 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3273 2.00000
2 -23.8021 2.00000
3 -23.7985 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.682 -16.765 -0.039 -0.018 0.002 0.049 0.023 -0.002
-16.765 20.572 0.049 0.023 -0.002 -0.062 -0.029 0.003
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-0.018 0.023 0.013 -10.254 0.065 -0.018 12.667 -0.086
0.002 -0.002 -0.037 0.065 -10.349 0.050 -0.086 12.793
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 113.85006 1222.19430 -266.15477 -38.84809 -42.77023 -739.05438
Hartree 814.89835 1674.09675 548.32837 -34.32952 -27.34110 -476.87267
E(xc) -204.56765 -203.99457 -204.76938 0.03922 -0.10885 -0.67518
Local -1508.04624 -3454.89139 -870.16366 75.01171 66.19230 1189.96034
n-local 14.97498 14.32385 15.19159 -0.31798 0.44643 0.97266
augment 7.63302 6.97658 7.93051 0.00090 0.04783 0.80199
Kinetic 750.63059 731.09944 759.06661 -1.67399 3.64799 24.82540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0938375 -2.6619851 -3.0376780 -0.1177636 0.1143695 -0.0418342
in kB -4.9568763 -4.2649721 -4.8668988 -0.1886782 0.1832402 -0.0670257
external PRESSURE = -4.6962491 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.183E+03 0.576E+02 0.353E+02 -.199E+03 -.651E+02 -.799E+00 0.158E+02 0.755E+01 0.644E-04 0.174E-03 0.226E-03
-.126E+03 -.442E+02 0.165E+03 0.130E+03 0.456E+02 -.184E+03 -.393E+01 -.155E+01 0.186E+02 0.112E-03 0.198E-03 -.359E-03
0.809E+02 0.579E+02 -.190E+03 -.782E+02 -.635E+02 0.210E+03 -.275E+01 0.571E+01 -.196E+02 -.361E-04 0.471E-05 0.496E-03
0.882E+02 -.157E+03 0.156E+02 -.100E+03 0.166E+03 -.237E+02 0.118E+02 -.911E+01 0.811E+01 -.852E-04 0.278E-03 0.330E-04
0.113E+03 0.140E+03 -.169E+02 -.116E+03 -.142E+03 0.170E+02 0.268E+01 0.223E+01 -.952E-01 -.653E-03 0.222E-03 0.683E-03
-.166E+03 0.800E+02 0.409E+02 0.170E+03 -.812E+02 -.407E+02 -.326E+01 0.125E+01 -.190E+00 0.542E-03 0.640E-03 -.307E-03
0.107E+03 -.913E+02 -.131E+03 -.109E+03 0.930E+02 0.133E+03 0.167E+01 -.179E+01 -.222E+01 0.179E-03 -.126E-03 -.848E-04
-.758E+02 -.156E+03 0.575E+02 0.775E+02 0.159E+03 -.583E+02 -.174E+01 -.289E+01 0.821E+00 -.166E-03 -.183E-03 0.446E-04
0.890E+01 0.412E+02 -.308E+02 -.886E+01 -.437E+02 0.327E+02 -.513E-01 0.257E+01 -.194E+01 -.522E-04 -.456E-04 0.582E-04
0.453E+02 0.154E+02 0.268E+02 -.477E+02 -.155E+02 -.288E+02 0.243E+01 0.679E-01 0.201E+01 -.619E-04 -.172E-05 0.291E-04
-.293E+02 0.259E+02 0.395E+02 0.305E+02 -.274E+02 -.421E+02 -.117E+01 0.149E+01 0.261E+01 0.515E-04 0.115E-06 -.678E-04
-.455E+02 0.829E+01 -.283E+02 0.476E+02 -.823E+01 0.307E+02 -.209E+01 -.841E-01 -.235E+01 0.550E-04 0.364E-04 0.290E-04
0.507E+02 -.165E+02 -.877E+01 -.539E+02 0.171E+02 0.847E+01 0.312E+01 -.623E+00 0.287E+00 0.125E-05 -.311E-05 0.407E-04
-.599E+01 -.240E+02 -.486E+02 0.721E+01 0.252E+02 0.513E+02 -.121E+01 -.120E+01 -.270E+01 0.665E-05 0.186E-04 0.253E-04
0.917E+00 -.130E+02 0.219E+02 0.110E+01 0.162E+02 -.248E+02 -.210E+01 -.329E+01 0.307E+01 0.180E-04 -.389E-04 0.382E-04
0.297E+01 -.324E+02 0.425E+02 -.378E+01 0.341E+02 -.452E+02 0.804E+00 -.170E+01 0.263E+01 0.114E-04 0.205E-04 -.171E-04
-.391E+02 -.329E+02 -.184E+02 0.413E+02 0.343E+02 0.202E+02 -.220E+01 -.146E+01 -.172E+01 -.344E-04 0.432E-05 0.206E-05
0.208E+02 0.530E+01 -.613E+01 -.228E+02 -.850E+01 0.905E+01 0.211E+01 0.333E+01 -.304E+01 0.534E-04 0.981E-05 0.138E-04
-----------------------------------------------------------------------------------------------
-.334E+01 -.879E+01 -.119E+02 0.426E-13 -.231E-13 -.355E-13 0.332E+01 0.878E+01 0.119E+02 0.595E-05 0.121E-02 0.885E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72227 2.16317 4.93918 -0.118729 -0.043829 0.046438
5.68373 4.52290 4.01686 0.023786 -0.102246 -0.007648
3.23134 3.49094 6.77409 -0.016983 0.125179 0.031282
3.74968 5.77884 5.43057 0.017753 0.050253 -0.039578
3.33333 2.15493 5.82148 0.069949 -0.059042 -0.061795
6.05582 2.97826 4.44561 0.043142 0.060629 -0.020598
2.99350 5.12084 6.72947 -0.001678 -0.070641 0.031915
5.10852 5.97318 4.52431 -0.025997 0.058129 -0.000194
3.35467 0.97088 6.71490 -0.004810 -0.007062 0.008051
2.18204 2.12672 4.87540 0.012122 -0.012496 0.006008
6.59491 2.29253 3.24565 -0.005082 -0.005072 -0.006699
7.04560 3.01905 5.55878 0.014049 -0.020025 0.011768
1.54140 5.41123 6.59546 -0.000463 0.002202 -0.012435
3.55885 5.68261 7.98390 0.008613 0.002777 0.014097
3.18659 9.06486 4.26608 -0.083963 -0.110570 0.107052
4.74245 6.75303 3.31747 0.001522 0.007710 -0.000838
6.14985 6.66047 5.34044 -0.007829 -0.010966 0.010493
2.86631 8.56075 4.73093 0.074599 0.135070 -0.117318
-----------------------------------------------------------------------------------
total drift: -0.019696 -0.011153 0.015108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3617777756 eV
energy without entropy= -91.3761456370 energy(sigma->0) = -91.36656706
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.213
4 1.235 2.977 0.005 4.217
5 0.673 0.955 0.305 1.933
6 0.672 0.957 0.307 1.936
7 0.673 0.956 0.306 1.935
8 0.672 0.957 0.307 1.936
9 0.153 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 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 157.958
User time (sec): 157.198
System time (sec): 0.760
Elapsed time (sec): 158.264
Maximum memory used (kb): 889524.
Average memory used (kb): N/A
Minor page faults: 119866
Major page faults: 0
Voluntary context switches: 4123