./iterations/neb0_image01_iter209_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:14:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.257 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.323 0.374 0.677- 5 1.64 7 1.65
4 0.269 0.638 0.627- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.539 0.640 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.123 0.644- 5 1.49
10 0.210 0.260 0.477- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.751- 7 1.49
14 0.324 0.542 0.862- 7 1.49
15 0.403 0.679 0.314- 8 1.49
16 0.643 0.707 0.277- 8 1.49
17 0.555 0.685 0.503- 8 1.50
18 0.357 0.676 0.611- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463701220 0.256691410 0.477937240
0.556403190 0.476868080 0.350893300
0.323414790 0.374355440 0.676514110
0.269202330 0.638201660 0.626975300
0.327325150 0.250922780 0.568580540
0.596906490 0.337002000 0.426470200
0.254766030 0.512823780 0.733377310
0.539120870 0.640321530 0.360745930
0.328824480 0.123089980 0.644213630
0.210128840 0.259501560 0.477035010
0.665598340 0.250484230 0.327699540
0.683711600 0.368761800 0.543239040
0.108417580 0.494120760 0.750655380
0.324069040 0.542142320 0.861621440
0.403283400 0.678543070 0.313548310
0.642918530 0.707309480 0.277419100
0.554912450 0.685198770 0.503269910
0.357381590 0.676179140 0.610862580
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)
0.46370122 0.25669141 0.47793724
0.55640319 0.47686808 0.35089330
0.32341479 0.37435544 0.67651411
0.26920233 0.63820166 0.62697530
0.32732515 0.25092278 0.56858054
0.59690649 0.33700200 0.42647020
0.25476603 0.51282378 0.73337731
0.53912087 0.64032153 0.36074593
0.32882448 0.12308998 0.64421363
0.21012884 0.25950156 0.47703501
0.66559834 0.25048423 0.32769954
0.68371160 0.36876180 0.54323904
0.10841758 0.49412076 0.75065538
0.32406904 0.54214232 0.86162144
0.40328340 0.67854307 0.31354831
0.64291853 0.70730948 0.27741910
0.55491245 0.68519877 0.50326991
0.35738159 0.67617914 0.61086258
position of ions in cartesian coordinates (Angst):
4.63701220 2.56691410 4.77937240
5.56403190 4.76868080 3.50893300
3.23414790 3.74355440 6.76514110
2.69202330 6.38201660 6.26975300
3.27325150 2.50922780 5.68580540
5.96906490 3.37002000 4.26470200
2.54766030 5.12823780 7.33377310
5.39120870 6.40321530 3.60745930
3.28824480 1.23089980 6.44213630
2.10128840 2.59501560 4.77035010
6.65598340 2.50484230 3.27699540
6.83711600 3.68761800 5.43239040
1.08417580 4.94120760 7.50655380
3.24069040 5.42142320 8.61621440
4.03283400 6.78543070 3.13548310
6.42918530 7.07309480 2.77419100
5.54912450 6.85198770 5.03269910
3.57381590 6.76179140 6.10862580
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4065 (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) : 0.3657307E+03 (-0.1429988E+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 = 837.62128180
-Hartree energ DENC = -2631.94253466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85922995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00134283
eigenvalues EBANDS = -272.53341092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.73072700 eV
energy without entropy = 365.72938416 energy(sigma->0) = 365.73027938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3625021E+03 (-0.3494911E+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 = 837.62128180
-Hartree energ DENC = -2631.94253466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85922995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00198333
eigenvalues EBANDS = -635.03610690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22867152 eV
energy without entropy = 3.22668819 energy(sigma->0) = 3.22801041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9866369E+02 (-0.9831928E+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 = 837.62128180
-Hartree energ DENC = -2631.94253466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85922995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02094371
eigenvalues EBANDS = -733.71875566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43501687 eV
energy without entropy = -95.45596058 energy(sigma->0) = -95.44199810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4797826E+01 (-0.4786088E+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 = 837.62128180
-Hartree energ DENC = -2631.94253466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85922995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03089106
eigenvalues EBANDS = -738.52652877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23284262 eV
energy without entropy = -100.26373368 energy(sigma->0) = -100.24313964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9571684E-01 (-0.9566693E-01)
number of electron 49.9999923 magnetization
augmentation part 2.6718572 magnetization
Broyden mixing:
rms(total) = 0.22234E+01 rms(broyden)= 0.22224E+01
rms(prec ) = 0.27331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2631.94253466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85922995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03045197
eigenvalues EBANDS = -738.62180652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32855946 eV
energy without entropy = -100.35901143 energy(sigma->0) = -100.33871012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8633478E+01 (-0.3091669E+01)
number of electron 49.9999934 magnetization
augmentation part 2.1091789 magnetization
Broyden mixing:
rms(total) = 0.11681E+01 rms(broyden)= 0.11677E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2734.88668167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63192495
PAW double counting = 3108.17735906 -3046.59216541
entropy T*S EENTRO = 0.02420830
eigenvalues EBANDS = -632.30615971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69508147 eV
energy without entropy = -91.71928978 energy(sigma->0) = -91.70315091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8078988E+00 (-0.1830675E+00)
number of electron 49.9999935 magnetization
augmentation part 2.0222733 magnetization
Broyden mixing:
rms(total) = 0.48405E+00 rms(broyden)= 0.48398E+00
rms(prec ) = 0.58904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.1411 1.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2761.05680248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72752606
PAW double counting = 4737.44446673 -4675.97092301
entropy T*S EENTRO = 0.02199476
eigenvalues EBANDS = -607.30987770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88718264 eV
energy without entropy = -90.90917740 energy(sigma->0) = -90.89451423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3760411E+00 (-0.5536418E-01)
number of electron 49.9999935 magnetization
augmentation part 2.0453544 magnetization
Broyden mixing:
rms(total) = 0.16696E+00 rms(broyden)= 0.16694E+00
rms(prec ) = 0.22608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2032 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2775.91285601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96722494
PAW double counting = 5457.45431662 -5395.98261087
entropy T*S EENTRO = 0.01968860
eigenvalues EBANDS = -593.31333778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51114151 eV
energy without entropy = -90.53083010 energy(sigma->0) = -90.51770437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8224871E-01 (-0.1328889E-01)
number of electron 49.9999935 magnetization
augmentation part 2.0487131 magnetization
Broyden mixing:
rms(total) = 0.42276E-01 rms(broyden)= 0.42254E-01
rms(prec ) = 0.83298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
2.3903 1.1095 1.1095 1.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2791.68362152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99121156
PAW double counting = 5765.05505656 -5703.63903872
entropy T*S EENTRO = 0.01867013
eigenvalues EBANDS = -578.42760381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42889280 eV
energy without entropy = -90.44756293 energy(sigma->0) = -90.43511617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4511174E-02 (-0.4715508E-02)
number of electron 49.9999935 magnetization
augmentation part 2.0375951 magnetization
Broyden mixing:
rms(total) = 0.32210E-01 rms(broyden)= 0.32196E-01
rms(prec ) = 0.53693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.2870 2.2870 0.9237 1.1288 1.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2800.40562590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36474098
PAW double counting = 5803.03106256 -5741.63019958
entropy T*S EENTRO = 0.01803246
eigenvalues EBANDS = -570.05882513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42438162 eV
energy without entropy = -90.44241408 energy(sigma->0) = -90.43039244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4063777E-02 (-0.7744227E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0410271 magnetization
Broyden mixing:
rms(total) = 0.12138E-01 rms(broyden)= 0.12135E-01
rms(prec ) = 0.30538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
2.6632 1.9577 1.0058 1.2333 1.2242 1.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2801.02394936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29380856
PAW double counting = 5745.47969103 -5684.04348559
entropy T*S EENTRO = 0.01769862
eigenvalues EBANDS = -569.40864165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42844540 eV
energy without entropy = -90.44614402 energy(sigma->0) = -90.43434494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3424648E-02 (-0.6621990E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0449433 magnetization
Broyden mixing:
rms(total) = 0.13309E-01 rms(broyden)= 0.13300E-01
rms(prec ) = 0.23131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.6030 2.6030 0.9523 1.1238 1.1238 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2803.48419796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37176458
PAW double counting = 5748.01083041 -5686.56419115
entropy T*S EENTRO = 0.01728468
eigenvalues EBANDS = -567.03979360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43187005 eV
energy without entropy = -90.44915472 energy(sigma->0) = -90.43763161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2409440E-02 (-0.1664607E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0428857 magnetization
Broyden mixing:
rms(total) = 0.74803E-02 rms(broyden)= 0.74784E-02
rms(prec ) = 0.14512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
3.2336 2.5695 1.9316 0.9271 1.0873 1.0873 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2804.43379065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36911924
PAW double counting = 5733.27347712 -5671.82598835
entropy T*S EENTRO = 0.01722049
eigenvalues EBANDS = -566.09075032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43427949 eV
energy without entropy = -90.45149997 energy(sigma->0) = -90.44001965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3168172E-02 (-0.1455793E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0415195 magnetization
Broyden mixing:
rms(total) = 0.68489E-02 rms(broyden)= 0.68457E-02
rms(prec ) = 0.10081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
4.3442 2.4189 2.4189 1.1507 1.1507 1.0566 0.8824 0.9534 0.9534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2805.84805698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40300399
PAW double counting = 5741.68656641 -5680.23905604
entropy T*S EENTRO = 0.01703173
eigenvalues EBANDS = -564.71336978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43744766 eV
energy without entropy = -90.45447939 energy(sigma->0) = -90.44312490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1633167E-02 (-0.3025434E-04)
number of electron 49.9999935 magnetization
augmentation part 2.0406614 magnetization
Broyden mixing:
rms(total) = 0.54957E-02 rms(broyden)= 0.54948E-02
rms(prec ) = 0.77863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7244
4.8783 2.5013 2.5013 1.0647 1.0647 1.1827 1.1045 1.1045 0.9208 0.9208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2806.35666321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41740159
PAW double counting = 5745.18085995 -5683.73554560
entropy T*S EENTRO = 0.01692433
eigenvalues EBANDS = -564.21849088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43908083 eV
energy without entropy = -90.45600515 energy(sigma->0) = -90.44472227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1383990E-02 (-0.1071980E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0428946 magnetization
Broyden mixing:
rms(total) = 0.37629E-02 rms(broyden)= 0.37568E-02
rms(prec ) = 0.52753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8432
5.9462 2.8664 2.5752 1.7944 1.0239 1.0239 1.1141 1.1141 0.9755 0.9755
0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2806.26037457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40178208
PAW double counting = 5738.93920038 -5677.48947216
entropy T*S EENTRO = 0.01690751
eigenvalues EBANDS = -564.30494105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44046482 eV
energy without entropy = -90.45737232 energy(sigma->0) = -90.44610065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8113036E-03 (-0.1400531E-04)
number of electron 49.9999935 magnetization
augmentation part 2.0428659 magnetization
Broyden mixing:
rms(total) = 0.33248E-02 rms(broyden)= 0.33246E-02
rms(prec ) = 0.41500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8725
6.4707 3.0793 2.3345 2.3345 1.0311 1.0311 1.1352 1.1352 1.0157 1.0157
1.0032 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2806.31032396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39972680
PAW double counting = 5739.75941996 -5678.31044511
entropy T*S EENTRO = 0.01692472
eigenvalues EBANDS = -564.25301153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44127612 eV
energy without entropy = -90.45820084 energy(sigma->0) = -90.44691769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3289920E-03 (-0.8894615E-05)
number of electron 49.9999935 magnetization
augmentation part 2.0427755 magnetization
Broyden mixing:
rms(total) = 0.17530E-02 rms(broyden)= 0.17523E-02
rms(prec ) = 0.22358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
6.9863 3.5754 2.4954 2.3383 1.7655 1.0617 1.0617 1.1338 1.1338 1.0013
1.0013 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2806.25972015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39531666
PAW double counting = 5740.43616713 -5678.98643566
entropy T*S EENTRO = 0.01690492
eigenvalues EBANDS = -564.30027101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44160511 eV
energy without entropy = -90.45851003 energy(sigma->0) = -90.44724009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1699475E-03 (-0.8924993E-05)
number of electron 49.9999935 magnetization
augmentation part 2.0419916 magnetization
Broyden mixing:
rms(total) = 0.97467E-03 rms(broyden)= 0.97286E-03
rms(prec ) = 0.12158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9291
7.2200 4.0364 2.6441 2.1389 1.8325 1.0499 1.0499 1.1118 1.1118 1.1000
1.1000 0.9831 0.8410 0.7882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2806.33129656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40051536
PAW double counting = 5744.38605470 -5682.93757128
entropy T*S EENTRO = 0.01689453
eigenvalues EBANDS = -564.23280482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44177506 eV
energy without entropy = -90.45866959 energy(sigma->0) = -90.44740657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2935369E-04 (-0.7489013E-06)
number of electron 49.9999935 magnetization
augmentation part 2.0420076 magnetization
Broyden mixing:
rms(total) = 0.96676E-03 rms(broyden)= 0.96666E-03
rms(prec ) = 0.11708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9266
7.4142 4.0506 2.6033 2.1851 2.1851 1.0866 1.0866 1.1452 1.1452 1.2121
1.2121 1.0079 0.8999 0.8329 0.8329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2806.32140655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40001168
PAW double counting = 5743.85822849 -5682.40972925
entropy T*S EENTRO = 0.01690577
eigenvalues EBANDS = -564.24224756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44180441 eV
energy without entropy = -90.45871018 energy(sigma->0) = -90.44743967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3851094E-04 (-0.7589841E-06)
number of electron 49.9999935 magnetization
augmentation part 2.0420646 magnetization
Broyden mixing:
rms(total) = 0.65375E-03 rms(broyden)= 0.65366E-03
rms(prec ) = 0.82676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9154
7.5218 4.2586 2.7027 2.7027 2.0877 1.0823 1.0823 1.3334 1.0673 1.0673
1.1354 1.1354 0.9091 0.8819 0.8819 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2806.31170268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39977401
PAW double counting = 5742.55770742 -5681.10922915
entropy T*S EENTRO = 0.01691530
eigenvalues EBANDS = -564.25174083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44184293 eV
energy without entropy = -90.45875823 energy(sigma->0) = -90.44748136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8678186E-05 (-0.5453875E-06)
number of electron 49.9999935 magnetization
augmentation part 2.0420646 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.62128180
-Hartree energ DENC = -2806.29895599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39904220
PAW double counting = 5742.09090733 -5680.64222264
entropy T*S EENTRO = 0.01690610
eigenvalues EBANDS = -564.26396159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44185160 eV
energy without entropy = -90.45875770 energy(sigma->0) = -90.44748697
--------------------------------------------------------------------------------------------------------
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 -79.7078 2 -79.7482 3 -79.6564 4 -79.6056 5 -93.1046
6 -93.1234 7 -92.9543 8 -92.9151 9 -39.6418 10 -39.6317
11 -39.6725 12 -39.6517 13 -39.6184 14 -39.5659 15 -39.8168
16 -39.8498 17 -39.9679 18 -43.8670
E-fermi : -5.8120 XC(G=0): -2.6575 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2059 2.00000
2 -24.0208 2.00000
3 -23.6865 2.00000
4 -23.3569 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.574 0.046 0.024 -0.002 -0.058 -0.031 0.002
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-0.019 0.024 0.016 -10.259 0.066 -0.021 12.674 -0.088
0.002 -0.002 -0.039 0.066 -10.348 0.052 -0.088 12.792
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.054 -0.091 0.413 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 -7.34064 863.21031 -18.25040 -44.99613 -72.04019 -603.26864
Hartree 719.53422 1317.74064 769.01608 -48.11126 -37.41644 -425.91217
E(xc) -204.12727 -203.62222 -204.41528 0.06230 -0.07242 -0.37597
Local -1285.63016 -2739.78008 -1344.42786 99.65913 104.85090 1013.00429
n-local 17.07288 16.50257 16.10236 0.38030 -0.67089 -0.29414
augment 6.83074 6.77932 8.13444 -0.49013 0.31727 0.67473
Kinetic 743.10303 728.82001 763.34038 -6.51334 4.97115 16.17361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0241618 -2.8164034 -2.9672179 -0.0091391 -0.0606321 0.0017119
in kB -4.8452435 -4.5123776 -4.7540093 -0.0146425 -0.0971434 0.0027427
external PRESSURE = -4.7038768 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.165E+03 0.560E+02 0.278E+02 -.180E+03 -.638E+02 -.592E+00 0.149E+02 0.782E+01 -.156E-03 -.485E-03 0.188E-03
-.535E+02 -.356E+02 0.142E+03 0.491E+02 0.304E+02 -.160E+03 0.442E+01 0.527E+01 0.172E+02 0.455E-03 -.218E-04 -.957E-03
0.133E+02 0.577E+02 -.133E+03 -.797E+00 -.602E+02 0.144E+03 -.124E+02 0.244E+01 -.107E+02 0.554E-04 -.206E-03 0.424E-03
0.102E+03 -.164E+03 0.252E+02 -.136E+03 0.173E+03 -.396E+02 0.338E+02 -.915E+01 0.144E+02 -.103E-02 0.760E-03 0.250E-03
0.107E+03 0.135E+03 0.814E+00 -.110E+03 -.137E+03 -.107E+01 0.280E+01 0.237E+01 0.271E+00 -.378E-03 -.286E-03 0.420E-03
-.156E+03 0.662E+02 0.153E+02 0.160E+03 -.672E+02 -.146E+02 -.373E+01 0.964E+00 -.664E+00 0.107E-03 0.855E-03 -.554E-03
0.846E+02 -.301E+02 -.142E+03 -.860E+02 0.315E+02 0.145E+03 0.142E+01 -.146E+01 -.262E+01 -.171E-03 0.828E-03 -.316E-03
-.202E+02 -.144E+03 0.393E+02 0.196E+02 0.147E+03 -.394E+02 0.570E+00 -.317E+01 0.866E-01 0.213E-03 -.754E-03 -.301E-03
0.834E+01 0.444E+02 -.231E+02 -.831E+01 -.471E+02 0.248E+02 -.312E-01 0.275E+01 -.163E+01 -.712E-04 -.143E-03 0.987E-04
0.441E+02 0.133E+02 0.276E+02 -.466E+02 -.131E+02 -.296E+02 0.248E+01 -.177E+00 0.195E+01 -.104E-03 -.447E-04 0.496E-04
-.323E+02 0.304E+02 0.309E+02 0.338E+02 -.323E+02 -.331E+02 -.150E+01 0.188E+01 0.216E+01 0.734E-04 -.689E-04 -.140E-03
-.417E+02 -.497E+00 -.307E+02 0.436E+02 0.116E+01 0.332E+02 -.184E+01 -.659E+00 -.247E+01 0.105E-03 0.347E-04 0.116E-03
0.482E+02 0.150E+01 -.185E+02 -.514E+02 -.189E+01 0.188E+02 0.315E+01 0.387E+00 -.378E+00 -.911E-04 0.473E-04 0.311E-04
-.103E+02 -.125E+02 -.462E+02 0.118E+02 0.131E+02 0.489E+02 -.147E+01 -.616E+00 -.274E+01 0.162E-04 0.824E-04 0.929E-04
0.290E+02 -.237E+02 0.234E+02 -.319E+02 0.245E+02 -.244E+02 0.289E+01 -.803E+00 0.999E+00 -.476E-04 0.388E-04 -.730E-04
-.278E+02 -.269E+02 0.244E+02 0.300E+02 0.283E+02 -.261E+02 -.218E+01 -.141E+01 0.176E+01 0.606E-04 0.518E-04 -.110E-03
-.174E+02 -.285E+02 -.248E+02 0.177E+02 0.294E+02 0.276E+02 -.398E+00 -.907E+00 -.279E+01 0.200E-04 0.797E-04 0.110E-03
-.709E+02 -.563E+02 0.964E+01 0.781E+02 0.597E+02 -.111E+02 -.731E+01 -.337E+01 0.152E+01 -.688E-03 -.163E-03 0.178E-03
-----------------------------------------------------------------------------------------------
-.200E+02 -.921E+01 -.241E+02 0.426E-13 0.497E-13 -.746E-13 0.201E+02 0.921E+01 0.241E+02 -.163E-02 0.605E-03 -.493E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63701 2.56691 4.77937 0.037225 0.006314 -0.020657
5.56403 4.76868 3.50893 -0.012465 0.071965 -0.026370
3.23415 3.74355 6.76514 0.010370 -0.023746 0.003350
2.69202 6.38202 6.26975 0.057866 0.061186 -0.047434
3.27325 2.50923 5.68581 -0.049942 -0.007293 0.014391
5.96906 3.37002 4.26470 0.020469 -0.016294 0.006283
2.54766 5.12824 7.33377 0.006031 -0.028025 0.008679
5.39121 6.40322 3.60746 -0.004100 -0.012536 -0.004923
3.28824 1.23090 6.44214 0.000520 -0.022124 0.007558
2.10129 2.59502 4.77035 -0.015603 0.001141 0.004007
6.65598 2.50484 3.27700 0.005068 -0.029132 -0.022657
6.83712 3.68762 5.43239 0.010999 0.006956 0.036924
1.08418 4.94121 7.50655 -0.000808 0.003608 -0.021262
3.24069 5.42142 8.61621 0.013892 0.015764 0.034616
4.03283 6.78543 3.13548 -0.016517 0.001015 -0.019174
6.42919 7.07309 2.77419 0.008157 -0.005075 0.018172
5.54912 6.85199 5.03270 -0.009977 0.001504 -0.005157
3.57382 6.76179 6.10863 -0.061184 -0.025230 0.033654
-----------------------------------------------------------------------------------
total drift: 0.016532 -0.003538 -0.003268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4418516035 eV
energy without entropy= -90.4587577029 energy(sigma->0) = -90.44748697
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.005 4.219
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.945 0.010 4.200
5 0.671 0.959 0.310 1.939
6 0.671 0.960 0.310 1.941
7 0.675 0.962 0.301 1.938
8 0.687 0.977 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
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 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
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): 155.974
User time (sec): 155.134
System time (sec): 0.840
Elapsed time (sec): 156.313
Maximum memory used (kb): 891256.
Average memory used (kb): N/A
Minor page faults: 150058
Major page faults: 0
Voluntary context switches: 2936