./iterations/neb0_image03_iter93_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 00:48:55
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 0.467 0.235 0.484- 5 1.64 6 1.64
2 0.526 0.479 0.387- 6 1.64 8 1.65
3 0.326 0.366 0.674- 7 1.64 5 1.64
4 0.318 0.615 0.587- 18 0.96 7 1.66
5 0.330 0.237 0.574- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.588 0.335 0.434- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.271 0.516 0.711- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.534 0.644 0.384- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.329 0.114 0.658- 5 1.49
10 0.213 0.239 0.480- 5 1.49
11 0.655 0.271 0.319- 6 1.48
12 0.683 0.354 0.548- 6 1.49
13 0.122 0.514 0.723- 7 1.49
14 0.335 0.558 0.839- 7 1.49
15 0.399 0.702 0.361- 8 1.49
16 0.620 0.686 0.269- 8 1.50
17 0.593 0.696 0.511- 8 1.50
18 0.302 0.709 0.590- 4 0.96
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)
0.467204950 0.235422600 0.483973850
0.526217960 0.479400690 0.386561640
0.325854120 0.366321930 0.673964400
0.318243430 0.614988260 0.586593010
0.329575680 0.236552780 0.573538260
0.587908130 0.335489870 0.434211750
0.270655200 0.515973440 0.711435090
0.533616410 0.644205320 0.383810760
0.328907520 0.113810150 0.657829380
0.213158600 0.238947580 0.480489300
0.654732740 0.271029690 0.318558940
0.682631150 0.354382270 0.547549040
0.122005600 0.514107390 0.722733120
0.335344960 0.557840640 0.838515680
0.398606320 0.702340380 0.361480650
0.620403890 0.686454610 0.268871540
0.593472280 0.695866720 0.511235880
0.301547170 0.709383660 0.589705710
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)
0.46720495 0.23542260 0.48397385
0.52621796 0.47940069 0.38656164
0.32585412 0.36632193 0.67396440
0.31824343 0.61498826 0.58659301
0.32957568 0.23655278 0.57353826
0.58790813 0.33548987 0.43421175
0.27065520 0.51597344 0.71143509
0.53361641 0.64420532 0.38381076
0.32890752 0.11381015 0.65782938
0.21315860 0.23894758 0.48048930
0.65473274 0.27102969 0.31855894
0.68263115 0.35438227 0.54754904
0.12200560 0.51410739 0.72273312
0.33534496 0.55784064 0.83851568
0.39860632 0.70234038 0.36148065
0.62040389 0.68645461 0.26887154
0.59347228 0.69586672 0.51123588
0.30154717 0.70938366 0.58970571
position of ions in cartesian coordinates (Angst):
4.67204950 2.35422600 4.83973850
5.26217960 4.79400690 3.86561640
3.25854120 3.66321930 6.73964400
3.18243430 6.14988260 5.86593010
3.29575680 2.36552780 5.73538260
5.87908130 3.35489870 4.34211750
2.70655200 5.15973440 7.11435090
5.33616410 6.44205320 3.83810760
3.28907520 1.13810150 6.57829380
2.13158600 2.38947580 4.80489300
6.54732740 2.71029690 3.18558940
6.82631150 3.54382270 5.47549040
1.22005600 5.14107390 7.22733120
3.35344960 5.57840640 8.38515680
3.98606320 7.02340380 3.61480650
6.20403890 6.86454610 2.68871540
5.93472280 6.95866720 5.11235880
3.01547170 7.09383660 5.89705710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4069 (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) : 0.3671429E+03 (-0.1432104E+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 = 967.50826095
-Hartree energ DENC = -2761.30344882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97825134
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00529355
eigenvalues EBANDS = -271.75972588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.14286203 eV
energy without entropy = 367.14815559 energy(sigma->0) = 367.14462655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639186E+03 (-0.3506117E+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 = 967.50826095
-Hartree energ DENC = -2761.30344882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97825134
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144996
eigenvalues EBANDS = -635.68507335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22425808 eV
energy without entropy = 3.22280812 energy(sigma->0) = 3.22377476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9879915E+02 (-0.9848057E+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 = 967.50826095
-Hartree energ DENC = -2761.30344882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97825134
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02368648
eigenvalues EBANDS = -734.50645589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57488794 eV
energy without entropy = -95.59857442 energy(sigma->0) = -95.58278344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4573065E+01 (-0.4563440E+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 = 967.50826095
-Hartree energ DENC = -2761.30344882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97825134
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03098520
eigenvalues EBANDS = -739.08681955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14795288 eV
energy without entropy = -100.17893809 energy(sigma->0) = -100.15828128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8916844E-01 (-0.8913237E-01)
number of electron 49.9999844 magnetization
augmentation part 2.6747734 magnetization
Broyden mixing:
rms(total) = 0.22204E+01 rms(broyden)= 0.22193E+01
rms(prec ) = 0.27315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2761.30344882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97825134
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03044861
eigenvalues EBANDS = -739.17545140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23712132 eV
energy without entropy = -100.26756993 energy(sigma->0) = -100.24727086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8590458E+01 (-0.3069104E+01)
number of electron 49.9999874 magnetization
augmentation part 2.1153778 magnetization
Broyden mixing:
rms(total) = 0.11619E+01 rms(broyden)= 0.11615E+01
rms(prec ) = 0.12985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
1.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2864.44275580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68021749
PAW double counting = 3100.83098972 -3039.24550375
entropy T*S EENTRO = 0.02637415
eigenvalues EBANDS = -632.63939696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64666301 eV
energy without entropy = -91.67303716 energy(sigma->0) = -91.65545439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8411658E+00 (-0.1829967E+00)
number of electron 49.9999877 magnetization
augmentation part 2.0276675 magnetization
Broyden mixing:
rms(total) = 0.48190E+00 rms(broyden)= 0.48183E+00
rms(prec ) = 0.59162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
1.1419 1.3937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2891.44128739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79092283
PAW double counting = 4719.63377742 -4658.16795033
entropy T*S EENTRO = 0.02591520
eigenvalues EBANDS = -606.79028711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80549723 eV
energy without entropy = -90.83141243 energy(sigma->0) = -90.81413563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4017204E+00 (-0.5611448E-01)
number of electron 49.9999875 magnetization
augmentation part 2.0502724 magnetization
Broyden mixing:
rms(total) = 0.16661E+00 rms(broyden)= 0.16659E+00
rms(prec ) = 0.23257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.1892 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2906.94809318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03803063
PAW double counting = 5431.21821633 -5369.75781340
entropy T*S EENTRO = 0.02564516
eigenvalues EBANDS = -592.12317449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40377680 eV
energy without entropy = -90.42942196 energy(sigma->0) = -90.41232519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9577615E-01 (-0.1358934E-01)
number of electron 49.9999875 magnetization
augmentation part 2.0541974 magnetization
Broyden mixing:
rms(total) = 0.44523E-01 rms(broyden)= 0.44499E-01
rms(prec ) = 0.92250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
2.3179 1.1478 1.1478 1.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2923.10834036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05210924
PAW double counting = 5729.26419865 -5667.85761960
entropy T*S EENTRO = 0.02461478
eigenvalues EBANDS = -576.82637550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30800065 eV
energy without entropy = -90.33261543 energy(sigma->0) = -90.31620558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8163544E-02 (-0.4320774E-02)
number of electron 49.9999876 magnetization
augmentation part 2.0444722 magnetization
Broyden mixing:
rms(total) = 0.33264E-01 rms(broyden)= 0.33248E-01
rms(prec ) = 0.61730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.1121 2.1121 0.8956 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2930.94676037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37924591
PAW double counting = 5759.11840949 -5697.72559619
entropy T*S EENTRO = 0.02439606
eigenvalues EBANDS = -569.29294416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29983711 eV
energy without entropy = -90.32423317 energy(sigma->0) = -90.30796913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3117059E-02 (-0.6601384E-03)
number of electron 49.9999876 magnetization
augmentation part 2.0470974 magnetization
Broyden mixing:
rms(total) = 0.11384E-01 rms(broyden)= 0.11379E-01
rms(prec ) = 0.35782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
2.6638 2.2968 0.9873 0.9873 1.1214 1.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2933.17579196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37667607
PAW double counting = 5714.87997892 -5653.45469156
entropy T*S EENTRO = 0.02541840
eigenvalues EBANDS = -567.09795618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30295416 eV
energy without entropy = -90.32837257 energy(sigma->0) = -90.31142697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2487153E-02 (-0.4549364E-03)
number of electron 49.9999876 magnetization
augmentation part 2.0482396 magnetization
Broyden mixing:
rms(total) = 0.11828E-01 rms(broyden)= 0.11826E-01
rms(prec ) = 0.24298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
2.9178 2.6733 1.2066 1.2066 0.9562 1.0977 1.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2936.45586711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46862169
PAW double counting = 5710.15444908 -5648.71689996
entropy T*S EENTRO = 0.02531978
eigenvalues EBANDS = -563.92447693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30544132 eV
energy without entropy = -90.33076110 energy(sigma->0) = -90.31388124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4992355E-02 (-0.3000861E-03)
number of electron 49.9999876 magnetization
augmentation part 2.0469013 magnetization
Broyden mixing:
rms(total) = 0.95300E-02 rms(broyden)= 0.95252E-02
rms(prec ) = 0.15472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6666
3.6553 2.5990 2.0620 0.8816 1.0538 1.0538 1.0136 1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2938.28571818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47675288
PAW double counting = 5694.09941831 -5632.65514753
entropy T*S EENTRO = 0.02460612
eigenvalues EBANDS = -562.11375743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31043367 eV
energy without entropy = -90.33503980 energy(sigma->0) = -90.31863571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2624894E-02 (-0.7785290E-04)
number of electron 49.9999876 magnetization
augmentation part 2.0465842 magnetization
Broyden mixing:
rms(total) = 0.66733E-02 rms(broyden)= 0.66725E-02
rms(prec ) = 0.10239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7210
4.3770 2.5659 2.2824 1.1777 1.1777 0.9813 0.9409 0.9931 0.9931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2939.16352993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49996737
PAW double counting = 5702.91331080 -5641.46812828
entropy T*S EENTRO = 0.02475369
eigenvalues EBANDS = -561.26284436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31305857 eV
energy without entropy = -90.33781226 energy(sigma->0) = -90.32130980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2524588E-02 (-0.1085653E-03)
number of electron 49.9999876 magnetization
augmentation part 2.0469586 magnetization
Broyden mixing:
rms(total) = 0.32005E-02 rms(broyden)= 0.31943E-02
rms(prec ) = 0.55325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7876
5.2900 2.6052 2.2935 1.3017 0.9481 1.0194 1.1770 1.1770 1.0323 1.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2939.51869028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50272523
PAW double counting = 5701.55210849 -5640.10755036
entropy T*S EENTRO = 0.02503367
eigenvalues EBANDS = -560.91262206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31558316 eV
energy without entropy = -90.34061683 energy(sigma->0) = -90.32392771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1484176E-02 (-0.1696972E-04)
number of electron 49.9999876 magnetization
augmentation part 2.0472501 magnetization
Broyden mixing:
rms(total) = 0.19961E-02 rms(broyden)= 0.19957E-02
rms(prec ) = 0.33703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9085
5.9868 3.1276 2.5801 1.9010 1.1693 1.1693 0.9203 1.0439 1.0439 1.0258
1.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2939.49633264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49397532
PAW double counting = 5701.84241999 -5640.39728118
entropy T*S EENTRO = 0.02500963
eigenvalues EBANDS = -560.92827060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31706733 eV
energy without entropy = -90.34207696 energy(sigma->0) = -90.32540387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1038583E-02 (-0.1355341E-04)
number of electron 49.9999876 magnetization
augmentation part 2.0472712 magnetization
Broyden mixing:
rms(total) = 0.11205E-02 rms(broyden)= 0.11200E-02
rms(prec ) = 0.16550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8995
6.4141 3.1678 2.4562 2.1509 1.0338 1.0338 1.1826 1.1826 1.2895 1.0420
0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2939.56260448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49164988
PAW double counting = 5702.93917664 -5641.49457015
entropy T*S EENTRO = 0.02503233
eigenvalues EBANDS = -560.86020229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31810591 eV
energy without entropy = -90.34313825 energy(sigma->0) = -90.32645003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2874236E-03 (-0.2924921E-05)
number of electron 49.9999876 magnetization
augmentation part 2.0470776 magnetization
Broyden mixing:
rms(total) = 0.47334E-03 rms(broyden)= 0.47285E-03
rms(prec ) = 0.80065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9776
7.1542 3.7193 2.4392 2.4392 1.0278 1.0278 1.3528 1.3528 1.1650 1.1650
0.9523 0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2939.55488934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49062591
PAW double counting = 5702.63801237 -5641.19372616
entropy T*S EENTRO = 0.02499892
eigenvalues EBANDS = -560.86682718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31839334 eV
energy without entropy = -90.34339225 energy(sigma->0) = -90.32672631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1444245E-03 (-0.1275678E-05)
number of electron 49.9999876 magnetization
augmentation part 2.0470765 magnetization
Broyden mixing:
rms(total) = 0.36329E-03 rms(broyden)= 0.36308E-03
rms(prec ) = 0.53898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9592
7.2712 3.9277 2.5443 2.2489 1.4644 1.4644 1.0272 1.0272 1.1753 1.1753
1.2196 0.9396 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2939.52598861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48926917
PAW double counting = 5702.66543544 -5641.22090403
entropy T*S EENTRO = 0.02498579
eigenvalues EBANDS = -560.89474767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31853776 eV
energy without entropy = -90.34352356 energy(sigma->0) = -90.32686636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5347463E-04 (-0.5388406E-06)
number of electron 49.9999876 magnetization
augmentation part 2.0470960 magnetization
Broyden mixing:
rms(total) = 0.20568E-03 rms(broyden)= 0.20559E-03
rms(prec ) = 0.31373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0281
7.7196 4.4468 2.6395 2.6395 2.0147 1.0240 1.0240 1.1673 1.1673 1.2858
1.2858 1.1292 0.9337 0.9722 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2939.52605312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48961969
PAW double counting = 5702.64482969 -5641.20024347
entropy T*S EENTRO = 0.02499976
eigenvalues EBANDS = -560.89515593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31859124 eV
energy without entropy = -90.34359100 energy(sigma->0) = -90.32692449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3920164E-04 (-0.5393919E-06)
number of electron 49.9999876 magnetization
augmentation part 2.0470957 magnetization
Broyden mixing:
rms(total) = 0.15163E-03 rms(broyden)= 0.15153E-03
rms(prec ) = 0.20671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0076
7.7543 4.6297 2.7091 2.5591 2.0517 1.3692 1.3692 1.0265 1.0265 1.3787
1.1651 1.1651 1.0116 1.0116 0.9470 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2939.52345327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48966289
PAW double counting = 5702.41228289 -5640.96767542
entropy T*S EENTRO = 0.02500638
eigenvalues EBANDS = -560.89786605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31863044 eV
energy without entropy = -90.34363681 energy(sigma->0) = -90.32696590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5158221E-05 (-0.1194647E-06)
number of electron 49.9999876 magnetization
augmentation part 2.0470957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.50826095
-Hartree energ DENC = -2939.52259847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48960546
PAW double counting = 5702.43178113 -5640.98716927
entropy T*S EENTRO = 0.02499763
eigenvalues EBANDS = -560.89866422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31863560 eV
energy without entropy = -90.34363323 energy(sigma->0) = -90.32696814
--------------------------------------------------------------------------------------------------------
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 -79.6484 2 -79.5467 3 -79.7201 4 -79.6573 5 -93.1461
6 -93.0346 7 -93.0359 8 -92.5664 9 -39.7095 10 -39.6770
11 -39.6124 12 -39.5999 13 -39.5467 14 -39.5527 15 -39.5069
16 -39.3489 17 -39.5006 18 -44.1902
E-fermi : -5.7016 XC(G=0): -2.6391 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2846 2.00000
2 -23.9837 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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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
13.672 -16.752 -0.047 -0.019 0.009 0.060 0.024 -0.011
-16.752 20.554 0.060 0.024 -0.011 -0.076 -0.031 0.014
-0.047 0.060 -10.248 0.016 -0.040 12.659 -0.022 0.054
-0.019 0.024 0.016 -10.247 0.063 -0.022 12.658 -0.084
0.009 -0.011 -0.040 0.063 -10.327 0.054 -0.084 12.765
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0.024 -0.031 -0.022 12.658 -0.084 0.029 -15.554 0.113
-0.011 0.014 0.054 -0.084 12.765 -0.072 0.113 -15.698
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.165 0.066 -0.030 0.067 0.027 -0.012
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0.165 0.154 2.282 -0.033 0.080 0.290 -0.022 0.055
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-0.012 -0.006 0.055 -0.087 0.398 0.016 -0.024 0.073
------------------------ 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 -91.92057 1154.44867 -95.02192 -56.30633 -84.28483 -657.50663
Hartree 697.87861 1521.20427 720.44819 -39.19588 -53.54853 -471.44098
E(xc) -204.48370 -203.30136 -204.48624 -0.04514 -0.07772 -0.41990
Local -1200.08106 -3210.18610 -1222.05420 90.84842 136.00737 1115.35575
n-local 16.35001 15.93610 16.04328 -0.36698 -0.17490 0.34467
augment 8.15645 5.53663 8.19783 0.30147 0.10236 0.51718
Kinetic 763.73787 706.00539 766.39266 4.74245 2.13610 12.70998
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8293318 -2.8233600 -2.9473566 -0.0220030 0.1598440 -0.4399457
in kB -4.5330912 -4.5235234 -4.7221879 -0.0352528 0.2560984 -0.7048710
external PRESSURE = -4.5929342 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
-----------------------------------------------------------------------------------------------
-.452E+02 0.192E+03 0.605E+02 0.487E+02 -.212E+03 -.683E+02 -.354E+01 0.194E+02 0.787E+01 0.572E-03 -.725E-03 -.345E-03
-.377E+02 -.394E+02 0.135E+03 0.240E+02 0.357E+02 -.144E+03 0.138E+02 0.363E+01 0.901E+01 0.396E-03 -.431E-04 0.291E-04
0.374E+02 0.665E+02 -.159E+03 -.269E+02 -.709E+02 0.172E+03 -.105E+02 0.432E+01 -.126E+02 0.577E-04 -.213E-03 -.133E-04
0.486E+02 -.131E+03 0.280E+02 -.328E+02 0.109E+03 -.531E+02 -.158E+02 0.211E+02 0.253E+02 0.240E-03 0.452E-03 -.334E-04
0.112E+03 0.141E+03 -.855E+01 -.115E+03 -.143E+03 0.807E+01 0.251E+01 0.225E+01 0.494E+00 0.258E-03 -.419E-03 -.201E-03
-.167E+03 0.605E+02 0.361E+02 0.171E+03 -.610E+02 -.360E+02 -.378E+01 0.556E+00 -.642E-01 0.361E-03 -.834E-03 0.864E-04
0.100E+03 -.577E+02 -.147E+03 -.102E+03 0.595E+02 0.150E+03 0.189E+01 -.167E+01 -.283E+01 -.736E-04 0.107E-03 0.992E-04
-.471E+02 -.145E+03 0.550E+02 0.478E+02 0.149E+03 -.556E+02 -.542E+00 -.392E+01 0.570E+00 0.123E-03 0.660E-03 -.646E-04
0.938E+01 0.429E+02 -.267E+02 -.938E+01 -.454E+02 0.285E+02 0.651E-02 0.260E+01 -.180E+01 0.164E-04 -.106E-03 -.230E-04
0.451E+02 0.156E+02 0.272E+02 -.475E+02 -.155E+02 -.291E+02 0.245E+01 -.466E-01 0.198E+01 -.498E-04 -.606E-04 -.329E-04
-.326E+02 0.240E+02 0.373E+02 0.341E+02 -.254E+02 -.399E+02 -.145E+01 0.139E+01 0.251E+01 0.430E-04 -.118E-03 0.238E-04
-.453E+02 0.252E+01 -.286E+02 0.474E+02 -.207E+01 0.310E+02 -.200E+01 -.381E+00 -.240E+01 0.541E-04 -.837E-04 -.229E-04
0.495E+02 -.548E+01 -.167E+02 -.526E+02 0.542E+01 0.169E+02 0.313E+01 0.416E-01 -.231E+00 -.850E-04 -.236E-04 0.242E-04
-.864E+01 -.173E+02 -.475E+02 0.100E+02 0.182E+02 0.503E+02 -.141E+01 -.889E+00 -.272E+01 0.288E-04 0.401E-04 0.655E-04
0.256E+02 -.306E+02 0.248E+02 -.284E+02 0.318E+02 -.254E+02 0.286E+01 -.119E+01 0.461E+00 0.689E-04 0.101E-03 0.119E-04
-.257E+02 -.222E+02 0.331E+02 0.274E+02 0.230E+02 -.353E+02 -.174E+01 -.866E+00 0.233E+01 0.263E-04 0.106E-03 -.145E-04
-.289E+02 -.289E+02 -.234E+02 0.300E+02 0.300E+02 0.259E+02 -.121E+01 -.104E+01 -.260E+01 -.202E-04 0.878E-04 -.307E-04
0.247E+02 -.105E+03 -.437E+01 -.262E+02 0.114E+03 0.448E+01 0.138E+01 -.852E+01 -.375E-01 0.382E-04 0.128E-03 0.854E-05
-----------------------------------------------------------------------------------------------
0.140E+02 -.368E+02 -.252E+02 -.142E-13 -.284E-13 -.302E-13 -.140E+02 0.367E+02 0.252E+02 0.206E-02 -.944E-03 -.432E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67205 2.35423 4.83974 -0.016452 0.012816 0.004047
5.26218 4.79401 3.86562 0.047521 -0.032794 -0.027927
3.25854 3.66322 6.73964 -0.034562 -0.020971 -0.009295
3.18243 6.14988 5.86593 0.005304 -0.684912 0.172073
3.29576 2.36553 5.73538 -0.002874 -0.010862 0.007524
5.87908 3.35490 4.34212 -0.037721 0.060384 -0.022889
2.70655 5.15973 7.11435 0.050863 0.127490 -0.122655
5.33616 6.44205 3.83811 0.132678 0.106879 -0.042455
3.28908 1.13810 6.57829 0.010058 0.012939 -0.021517
2.13159 2.38948 4.80489 -0.022630 0.023647 0.029558
6.54733 2.71030 3.18559 -0.001881 -0.058209 -0.044416
6.82631 3.54382 5.47549 0.037577 0.067780 0.027189
1.22006 5.14107 7.22733 0.004674 -0.010646 0.018939
3.35345 5.57841 8.38516 -0.027228 -0.020137 0.058153
3.98606 7.02340 3.61481 0.033050 -0.001351 -0.076510
6.20404 6.86455 2.68872 0.008015 -0.064788 0.088849
5.93472 6.95867 5.11236 -0.040304 -0.009693 -0.112779
3.01547 7.09384 5.89706 -0.146088 0.502430 0.074110
-----------------------------------------------------------------------------------
total drift: 0.033469 -0.017161 0.015301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3186355967 eV
energy without entropy= -90.3436332276 energy(sigma->0) = -90.32696814
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.213
2 1.233 2.977 0.005 4.214
3 1.233 2.980 0.005 4.218
4 1.243 2.958 0.010 4.211
5 0.671 0.956 0.307 1.934
6 0.671 0.960 0.309 1.940
7 0.673 0.958 0.298 1.930
8 0.685 0.969 0.203 1.858
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.485
User time (sec): 156.185
System time (sec): 1.300
Elapsed time (sec): 157.636
Maximum memory used (kb): 887456.
Average memory used (kb): N/A
Minor page faults: 171120
Major page faults: 0
Voluntary context switches: 3509