iterations/neb0_image09_iter179_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 04:50:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.494- 6 1.64 5 1.64
2 0.568 0.452 0.401- 8 1.64 6 1.65
3 0.323 0.349 0.678- 7 1.64 5 1.65
4 0.375 0.578 0.543- 8 1.64 7 1.65
5 0.334 0.216 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.510 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.336 0.097 0.671- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.660 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.356 0.568 0.798- 7 1.49
15 0.319 0.905 0.426- 18 0.75
16 0.474 0.676 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.288 0.856 0.474- 15 0.75
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)
0.472044610 0.216449280 0.494032090
0.568064610 0.452423620 0.400910630
0.323225880 0.349222840 0.678115160
0.374686720 0.578412360 0.542643930
0.333571630 0.215565640 0.582352850
0.605552140 0.298299290 0.444547510
0.299086960 0.511833760 0.673154760
0.510351130 0.597614320 0.452102910
0.335735390 0.097033520 0.671429920
0.218239340 0.212853920 0.488004710
0.659518720 0.229180850 0.324857700
0.704557340 0.302175830 0.556041210
0.154009280 0.540840130 0.659107300
0.355524140 0.568256260 0.798432730
0.319066830 0.904687180 0.425571220
0.473995060 0.676266990 0.331967570
0.614761690 0.665516680 0.533806830
0.288094640 0.855885450 0.473978680
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)
0.47204461 0.21644928 0.49403209
0.56806461 0.45242362 0.40091063
0.32322588 0.34922284 0.67811516
0.37468672 0.57841236 0.54264393
0.33357163 0.21556564 0.58235285
0.60555214 0.29829929 0.44454751
0.29908696 0.51183376 0.67315476
0.51035113 0.59761432 0.45210291
0.33573539 0.09703352 0.67142992
0.21823934 0.21285392 0.48800471
0.65951872 0.22918085 0.32485770
0.70455734 0.30217583 0.55604121
0.15400928 0.54084013 0.65910730
0.35552414 0.56825626 0.79843273
0.31906683 0.90468718 0.42557122
0.47399506 0.67626699 0.33196757
0.61476169 0.66551668 0.53380683
0.28809464 0.85588545 0.47397868
position of ions in cartesian coordinates (Angst):
4.72044610 2.16449280 4.94032090
5.68064610 4.52423620 4.00910630
3.23225880 3.49222840 6.78115160
3.74686720 5.78412360 5.42643930
3.33571630 2.15565640 5.82352850
6.05552140 2.98299290 4.44547510
2.99086960 5.11833760 6.73154760
5.10351130 5.97614320 4.52102910
3.35735390 0.97033520 6.71429920
2.18239340 2.12853920 4.88004710
6.59518720 2.29180850 3.24857700
7.04557340 3.02175830 5.56041210
1.54009280 5.40840130 6.59107300
3.55524140 5.68256260 7.98432730
3.19066830 9.04687180 4.25571220
4.73995060 6.76266990 3.31967570
6.14761690 6.65516680 5.33806830
2.88094640 8.55885450 4.73978680
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740488E+03 (-0.1428057E+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 = 1067.42262446
-Hartree energ DENC = -2859.06804020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04882286
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01926348
eigenvalues EBANDS = -267.09868051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.04880808 eV
energy without entropy = 374.02954460 energy(sigma->0) = 374.04238692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708290E+03 (-0.3580921E+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 = 1067.42262446
-Hartree energ DENC = -2859.06804020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04882286
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146666
eigenvalues EBANDS = -637.90986686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.21982491 eV
energy without entropy = 3.21835825 energy(sigma->0) = 3.21933602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9984934E+02 (-0.9951596E+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 = 1067.42262446
-Hartree energ DENC = -2859.06804020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04882286
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01450522
eigenvalues EBANDS = -737.77224111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.62951078 eV
energy without entropy = -96.64401601 energy(sigma->0) = -96.63434586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4617686E+01 (-0.4606950E+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 = 1067.42262446
-Hartree energ DENC = -2859.06804020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04882286
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01821668
eigenvalues EBANDS = -742.39363859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24719681 eV
energy without entropy = -101.26541348 energy(sigma->0) = -101.25326903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9121681E-01 (-0.9117606E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6993351 magnetization
Broyden mixing:
rms(total) = 0.22679E+01 rms(broyden)= 0.22670E+01
rms(prec ) = 0.27713E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -2859.06804020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04882286
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01785899
eigenvalues EBANDS = -742.48449772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33841362 eV
energy without entropy = -101.35627261 energy(sigma->0) = -101.34436662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8660646E+01 (-0.3092273E+01)
number of electron 49.9999976 magnetization
augmentation part 2.1304810 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11900E+01
rms(prec ) = 0.13228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -2960.99080354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88724488
PAW double counting = 3154.27757046 -3092.66811790
entropy T*S EENTRO = 0.01755110
eigenvalues EBANDS = -637.25898835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67776769 eV
energy without entropy = -92.69531879 energy(sigma->0) = -92.68361806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8686162E+00 (-0.1717670E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0448896 magnetization
Broyden mixing:
rms(total) = 0.47936E+00 rms(broyden)= 0.47930E+00
rms(prec ) = 0.58313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1130 1.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -2987.26832419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06541098
PAW double counting = 4867.75232228 -4806.26653538
entropy T*S EENTRO = 0.01537278
eigenvalues EBANDS = -612.16517363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80915151 eV
energy without entropy = -91.82452429 energy(sigma->0) = -91.81427577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3756788E+00 (-0.5460454E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0637480 magnetization
Broyden mixing:
rms(total) = 0.16260E+00 rms(broyden)= 0.16259E+00
rms(prec ) = 0.22150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1941 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3002.89950775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37148042
PAW double counting = 5637.21256148 -5575.73878522
entropy T*S EENTRO = 0.01404944
eigenvalues EBANDS = -597.45104670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43347267 eV
energy without entropy = -91.44752211 energy(sigma->0) = -91.43815582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8136431E-01 (-0.1310260E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0659020 magnetization
Broyden mixing:
rms(total) = 0.42327E-01 rms(broyden)= 0.42306E-01
rms(prec ) = 0.85174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
2.4309 1.0961 1.0961 1.6766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3018.63170471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37491673
PAW double counting = 5937.37766156 -5875.95715357
entropy T*S EENTRO = 0.01400363
eigenvalues EBANDS = -582.58760766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35210837 eV
energy without entropy = -91.36611200 energy(sigma->0) = -91.35677624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8334220E-02 (-0.4382870E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0553786 magnetization
Broyden mixing:
rms(total) = 0.29877E-01 rms(broyden)= 0.29865E-01
rms(prec ) = 0.52909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
2.4769 2.4769 0.9464 1.1564 1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3028.40088695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75866940
PAW double counting = 5949.61619237 -5888.21071630
entropy T*S EENTRO = 0.01434819
eigenvalues EBANDS = -573.17915651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34377415 eV
energy without entropy = -91.35812234 energy(sigma->0) = -91.34855688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4365286E-02 (-0.1179652E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0621514 magnetization
Broyden mixing:
rms(total) = 0.13413E-01 rms(broyden)= 0.13405E-01
rms(prec ) = 0.29291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
2.7911 1.9396 1.9396 0.9509 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3029.72571081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67345884
PAW double counting = 5871.36441939 -5809.91367713
entropy T*S EENTRO = 0.01430631
eigenvalues EBANDS = -571.81871168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34813943 eV
energy without entropy = -91.36244575 energy(sigma->0) = -91.35290821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3225155E-02 (-0.2877492E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0627371 magnetization
Broyden mixing:
rms(total) = 0.10778E-01 rms(broyden)= 0.10777E-01
rms(prec ) = 0.19027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7559
3.4983 2.5232 2.0106 1.1449 1.1449 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3032.70494957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77077123
PAW double counting = 5887.69997231 -5826.24534564
entropy T*S EENTRO = 0.01425771
eigenvalues EBANDS = -568.94384630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35136459 eV
energy without entropy = -91.36562230 energy(sigma->0) = -91.35611716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3463373E-02 (-0.1166799E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0608575 magnetization
Broyden mixing:
rms(total) = 0.44250E-02 rms(broyden)= 0.44228E-02
rms(prec ) = 0.90704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
4.1989 2.5263 2.1618 0.9411 1.2880 1.1207 1.1754 1.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3034.21686866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78195837
PAW double counting = 5886.35836351 -5824.90365873
entropy T*S EENTRO = 0.01430441
eigenvalues EBANDS = -567.44670252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35482796 eV
energy without entropy = -91.36913237 energy(sigma->0) = -91.35959610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3248764E-02 (-0.7358338E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0599175 magnetization
Broyden mixing:
rms(total) = 0.37562E-02 rms(broyden)= 0.37533E-02
rms(prec ) = 0.60439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8770
5.3039 2.6512 2.2666 1.3979 0.9230 1.1107 1.1107 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3034.89930446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79086075
PAW double counting = 5893.01479025 -5831.56192382
entropy T*S EENTRO = 0.01435576
eigenvalues EBANDS = -566.77463086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35807673 eV
energy without entropy = -91.37243248 energy(sigma->0) = -91.36286198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1343121E-02 (-0.1471416E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0596269 magnetization
Broyden mixing:
rms(total) = 0.33417E-02 rms(broyden)= 0.33414E-02
rms(prec ) = 0.48375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9856
6.2671 2.8573 2.3302 1.9647 1.1680 1.1680 0.9431 0.9431 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3035.07408874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79428426
PAW double counting = 5894.44377358 -5832.99187142
entropy T*S EENTRO = 0.01433100
eigenvalues EBANDS = -566.60362418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35941985 eV
energy without entropy = -91.37375084 energy(sigma->0) = -91.36419685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1506145E-02 (-0.3281507E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0607383 magnetization
Broyden mixing:
rms(total) = 0.16435E-02 rms(broyden)= 0.16410E-02
rms(prec ) = 0.24250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0336
6.8747 3.2463 2.5839 1.9838 1.3378 1.1572 1.1572 0.9434 0.9434 1.0711
1.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3034.95653671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78109964
PAW double counting = 5888.75587267 -5827.30163362
entropy T*S EENTRO = 0.01430801
eigenvalues EBANDS = -566.71181164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36092599 eV
energy without entropy = -91.37523400 energy(sigma->0) = -91.36569533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4522417E-03 (-0.7291872E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0608298 magnetization
Broyden mixing:
rms(total) = 0.12544E-02 rms(broyden)= 0.12539E-02
rms(prec ) = 0.16341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0377
7.0549 3.5574 2.6526 2.2979 1.7055 1.0595 1.0595 1.1126 1.1126 0.9632
0.9632 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3034.96513090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78105386
PAW double counting = 5889.11957185 -5827.66561089
entropy T*S EENTRO = 0.01432711
eigenvalues EBANDS = -566.70336492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36137823 eV
energy without entropy = -91.37570535 energy(sigma->0) = -91.36615394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2332013E-03 (-0.3553476E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0606739 magnetization
Broyden mixing:
rms(total) = 0.84980E-03 rms(broyden)= 0.84956E-03
rms(prec ) = 0.10412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0537
7.3043 4.2169 2.7297 2.4238 1.8043 1.1650 1.1650 0.9647 0.9647 1.0852
1.0852 0.9272 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3034.93712612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77983763
PAW double counting = 5888.75986026 -5827.30606331
entropy T*S EENTRO = 0.01432842
eigenvalues EBANDS = -566.73022397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36161144 eV
energy without entropy = -91.37593986 energy(sigma->0) = -91.36638758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5364914E-04 (-0.8566749E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0604938 magnetization
Broyden mixing:
rms(total) = 0.38599E-03 rms(broyden)= 0.38579E-03
rms(prec ) = 0.51576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0513
7.6139 4.3952 2.7568 2.4168 1.8892 1.0573 0.9522 0.9522 1.1457 1.1457
1.1778 1.1778 1.0188 1.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3034.94737526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78069478
PAW double counting = 5889.68274806 -5828.22929472
entropy T*S EENTRO = 0.01432692
eigenvalues EBANDS = -566.72054052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36166508 eV
energy without entropy = -91.37599201 energy(sigma->0) = -91.36644072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.3005846E-04 (-0.5959942E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0604949 magnetization
Broyden mixing:
rms(total) = 0.15976E-03 rms(broyden)= 0.15936E-03
rms(prec ) = 0.23293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0502
7.8291 4.6185 2.6587 2.6587 1.9569 1.7010 1.0065 1.0065 1.1557 1.1557
1.1116 1.1116 0.9197 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3034.94272488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78070817
PAW double counting = 5889.75750400 -5828.30403271
entropy T*S EENTRO = 0.01432220
eigenvalues EBANDS = -566.72524757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36169514 eV
energy without entropy = -91.37601734 energy(sigma->0) = -91.36646921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1570510E-04 (-0.2344670E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0604940 magnetization
Broyden mixing:
rms(total) = 0.19850E-03 rms(broyden)= 0.19847E-03
rms(prec ) = 0.25207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0308
7.9169 4.7532 2.7205 2.7205 1.9634 1.9634 1.0630 1.0630 1.1020 1.1020
1.1309 1.1309 0.9300 0.9300 1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3034.94262781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78068888
PAW double counting = 5889.86728363 -5828.41385137
entropy T*S EENTRO = 0.01432268
eigenvalues EBANDS = -566.72530252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36171085 eV
energy without entropy = -91.37603353 energy(sigma->0) = -91.36648508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3756361E-05 (-0.5842101E-07)
number of electron 49.9999978 magnetization
augmentation part 2.0604940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.42262446
-Hartree energ DENC = -3034.94269037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78067397
PAW double counting = 5889.89460946 -5828.44116494
entropy T*S EENTRO = 0.01432381
eigenvalues EBANDS = -566.72524218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36171460 eV
energy without entropy = -91.37603841 energy(sigma->0) = -91.36648921
--------------------------------------------------------------------------------------------------------
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 -79.7030 2 -79.6985 3 -79.7402 4 -79.7451 5 -93.1454
6 -93.1390 7 -93.1851 8 -93.1326 9 -39.6835 10 -39.6600
11 -39.6891 12 -39.6390 13 -39.7239 14 -39.7230 15 -40.3998
16 -39.6773 17 -39.6537 18 -40.4050
E-fermi : -5.7215 XC(G=0): -2.6009 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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
13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.065 -0.017 12.669 -0.087
0.002 -0.003 -0.037 0.065 -10.349 0.050 -0.087 12.794
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0.024 -0.030 -0.017 12.669 -0.087 0.023 -15.569 0.116
-0.003 0.004 0.050 -0.087 12.794 -0.067 0.116 -15.738
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.135 0.064 -0.009 0.055 0.026 -0.004
0.576 0.140 0.126 0.061 -0.008 0.025 0.012 -0.002
0.135 0.126 2.261 -0.030 0.074 0.276 -0.019 0.051
0.064 0.061 -0.030 2.297 -0.125 -0.019 0.290 -0.088
-0.009 -0.008 0.074 -0.125 2.468 0.051 -0.088 0.414
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0.026 0.012 -0.019 0.290 -0.088 -0.006 0.043 -0.025
-0.004 -0.002 0.051 -0.088 0.414 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 109.80407 1219.55673 -261.94029 -41.66393 -45.67703 -737.90243
Hartree 811.31860 1672.53081 551.09199 -35.59487 -28.85581 -476.33114
E(xc) -204.55482 -203.98195 -204.73586 0.03685 -0.11124 -0.67857
Local -1500.54408 -3450.92545 -876.78872 78.90229 70.46544 1188.26433
n-local 15.04002 14.36347 15.08537 -0.40294 0.37943 1.04876
augment 7.62427 6.96623 7.91479 0.01283 0.06133 0.79807
Kinetic 750.71426 731.19307 758.64099 -1.41784 3.88853 24.81672
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0646127 -2.7640262 -3.1986649 -0.1276029 0.1506539 0.0157406
in kB -4.9100529 -4.4284601 -5.1248283 -0.2044424 0.2413742 0.0252193
external PRESSURE = -4.8211138 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.578E+02 0.360E+02 -.199E+03 -.655E+02 -.961E+00 0.159E+02 0.772E+01 0.611E-04 0.427E-04 0.121E-03
-.125E+03 -.442E+02 0.166E+03 0.129E+03 0.458E+02 -.185E+03 -.386E+01 -.168E+01 0.189E+02 0.105E-03 0.199E-03 -.351E-03
0.800E+02 0.583E+02 -.191E+03 -.772E+02 -.643E+02 0.210E+03 -.280E+01 0.594E+01 -.197E+02 -.513E-04 0.276E-04 0.399E-03
0.891E+02 -.156E+03 0.147E+02 -.101E+03 0.165E+03 -.225E+02 0.121E+02 -.923E+01 0.787E+01 -.343E-04 0.242E-03 0.193E-04
0.113E+03 0.139E+03 -.176E+02 -.116E+03 -.142E+03 0.175E+02 0.255E+01 0.239E+01 0.779E-01 -.373E-03 0.125E-03 0.421E-03
-.166E+03 0.798E+02 0.401E+02 0.169E+03 -.810E+02 -.400E+02 -.335E+01 0.118E+01 -.943E-01 0.285E-03 0.428E-03 -.206E-03
0.107E+03 -.920E+02 -.129E+03 -.108E+03 0.935E+02 0.132E+03 0.186E+01 -.152E+01 -.252E+01 0.141E-03 -.419E-04 -.567E-04
-.761E+02 -.155E+03 0.579E+02 0.777E+02 0.158E+03 -.586E+02 -.162E+01 -.307E+01 0.659E+00 -.131E-03 -.142E-03 0.312E-04
0.888E+01 0.412E+02 -.307E+02 -.883E+01 -.438E+02 0.327E+02 -.523E-01 0.258E+01 -.194E+01 -.400E-04 -.460E-04 0.427E-04
0.454E+02 0.154E+02 0.267E+02 -.478E+02 -.155E+02 -.287E+02 0.244E+01 0.675E-01 0.200E+01 -.432E-04 -.391E-05 0.215E-04
-.293E+02 0.260E+02 0.394E+02 0.305E+02 -.275E+02 -.420E+02 -.117E+01 0.150E+01 0.260E+01 0.364E-04 -.465E-05 -.584E-04
-.454E+02 0.825E+01 -.283E+02 0.475E+02 -.818E+01 0.306E+02 -.209E+01 -.760E-01 -.234E+01 0.411E-04 0.286E-04 0.277E-04
0.508E+02 -.164E+02 -.860E+01 -.539E+02 0.170E+02 0.829E+01 0.312E+01 -.625E+00 0.304E+00 -.167E-05 -.131E-06 0.397E-04
-.597E+01 -.240E+02 -.486E+02 0.719E+01 0.253E+02 0.513E+02 -.122E+01 -.121E+01 -.270E+01 0.617E-05 0.235E-04 0.269E-04
0.114E+01 -.131E+02 0.225E+02 0.866E+00 0.162E+02 -.257E+02 -.205E+01 -.322E+01 0.323E+01 0.255E-04 -.286E-04 0.348E-04
0.288E+01 -.325E+02 0.424E+02 -.369E+01 0.342E+02 -.451E+02 0.802E+00 -.172E+01 0.263E+01 0.134E-04 0.217E-04 -.152E-04
-.392E+02 -.328E+02 -.185E+02 0.415E+02 0.342E+02 0.203E+02 -.221E+01 -.144E+01 -.172E+01 -.338E-04 0.268E-05 -.447E-06
0.206E+02 0.478E+01 -.680E+01 -.226E+02 -.797E+01 0.995E+01 0.207E+01 0.326E+01 -.321E+01 0.527E-04 0.828E-05 0.160E-04
-----------------------------------------------------------------------------------------------
-.357E+01 -.899E+01 -.117E+02 -.533E-13 0.533E-14 -.533E-14 0.355E+01 0.898E+01 0.117E+02 0.587E-04 0.882E-03 0.513E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72045 2.16449 4.94032 0.001809 0.011728 -0.000344
5.68065 4.52424 4.00911 -0.009064 -0.043321 0.021010
3.23226 3.49223 6.78115 0.006920 0.005301 -0.029103
3.74687 5.78412 5.42644 -0.116533 -0.062207 0.144502
3.33572 2.15566 5.82353 0.004035 -0.021678 -0.008034
6.05552 2.98299 4.44548 0.002768 0.008093 -0.012204
2.99087 5.11834 6.73155 0.078676 0.073966 -0.125016
5.10351 5.97614 4.52103 0.047728 -0.008985 -0.007835
3.35735 0.97034 6.71430 -0.005799 -0.009626 0.021639
2.18239 2.12854 4.88005 0.007609 -0.006507 0.007802
6.59519 2.29181 3.24858 -0.006449 -0.000299 -0.002823
7.04557 3.02176 5.56041 -0.008370 -0.005171 -0.004054
1.54009 5.40840 6.59107 -0.012987 0.002421 -0.006055
3.55524 5.68256 7.98433 0.011347 0.016680 0.020440
3.19067 9.04687 4.25571 -0.043706 -0.043640 0.052106
4.73995 6.76267 3.31968 -0.001456 0.007311 -0.031962
6.14762 6.65517 5.33807 0.011396 0.004953 0.021258
2.88095 8.55885 4.73979 0.032077 0.070981 -0.061326
-----------------------------------------------------------------------------------
total drift: -0.014129 -0.009493 0.011620
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3617146043 eV
energy without entropy= -91.3760384117 energy(sigma->0) = -91.36648921
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.236 2.972 0.005 4.214
3 1.238 2.969 0.005 4.212
4 1.235 2.975 0.005 4.214
5 0.673 0.955 0.305 1.933
6 0.671 0.956 0.306 1.933
7 0.673 0.955 0.304 1.931
8 0.673 0.957 0.307 1.936
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.529
User time (sec): 157.709
System time (sec): 0.820
Elapsed time (sec): 158.705
Maximum memory used (kb): 888772.
Average memory used (kb): N/A
Minor page faults: 127085
Major page faults: 0
Voluntary context switches: 4297