./iterations/neb0_image09_iter164_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 04:08:23
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 0.217 0.494- 6 1.64 5 1.65
2 0.567 0.453 0.400- 8 1.64 6 1.65
3 0.324 0.349 0.678- 5 1.64 7 1.65
4 0.374 0.579 0.542- 8 1.64 7 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.605 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.510 0.598 0.452- 16 1.49 17 1.49 4 1.64 2 1.64
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.489- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.303 0.556- 6 1.49
13 0.154 0.540 0.658- 7 1.49
14 0.355 0.569 0.799- 7 1.49
15 0.320 0.901 0.423- 18 0.76
16 0.474 0.678 0.332- 8 1.49
17 0.614 0.665 0.534- 8 1.49
18 0.291 0.855 0.476- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472077000 0.217215610 0.493882190
0.566871680 0.452615000 0.400376430
0.323705340 0.349468350 0.677942760
0.374071330 0.578897730 0.542145900
0.333789230 0.215676650 0.583076960
0.605389320 0.298487720 0.444664720
0.298944970 0.512346050 0.672966450
0.509619330 0.597763260 0.451848690
0.336061460 0.096790620 0.671967390
0.218487600 0.213001280 0.488957640
0.659477780 0.229050310 0.325152780
0.704366460 0.302699200 0.556285210
0.153805740 0.540478810 0.658268360
0.355018670 0.568827340 0.798565030
0.319862140 0.901496640 0.423387580
0.473534570 0.677556720 0.331573600
0.614462120 0.665030340 0.534150160
0.290541360 0.855116290 0.475845910
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)
0.47207700 0.21721561 0.49388219
0.56687168 0.45261500 0.40037643
0.32370534 0.34946835 0.67794276
0.37407133 0.57889773 0.54214590
0.33378923 0.21567665 0.58307696
0.60538932 0.29848772 0.44466472
0.29894497 0.51234605 0.67296645
0.50961933 0.59776326 0.45184869
0.33606146 0.09679062 0.67196739
0.21848760 0.21300128 0.48895764
0.65947778 0.22905031 0.32515278
0.70436646 0.30269920 0.55628521
0.15380574 0.54047881 0.65826836
0.35501867 0.56882734 0.79856503
0.31986214 0.90149664 0.42338758
0.47353457 0.67755672 0.33157360
0.61446212 0.66503034 0.53415016
0.29054136 0.85511629 0.47584591
position of ions in cartesian coordinates (Angst):
4.72077000 2.17215610 4.93882190
5.66871680 4.52615000 4.00376430
3.23705340 3.49468350 6.77942760
3.74071330 5.78897730 5.42145900
3.33789230 2.15676650 5.83076960
6.05389320 2.98487720 4.44664720
2.98944970 5.12346050 6.72966450
5.09619330 5.97763260 4.51848690
3.36061460 0.96790620 6.71967390
2.18487600 2.13001280 4.88957640
6.59477780 2.29050310 3.25152780
7.04366460 3.02699200 5.56285210
1.53805740 5.40478810 6.58268360
3.55018670 5.68827340 7.98565030
3.19862140 9.01496640 4.23387580
4.73534570 6.77556720 3.31573600
6.14462120 6.65030340 5.34150160
2.90541360 8.55116290 4.75845910
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4061 (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) : 0.3740447E+03 (-0.1427925E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -2860.97688444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04382982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01897572
eigenvalues EBANDS = -266.94357732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.04474137 eV
energy without entropy = 374.02576566 energy(sigma->0) = 374.03841613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707587E+03 (-0.3579588E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -2860.97688444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04382982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145727
eigenvalues EBANDS = -637.68479458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.28600566 eV
energy without entropy = 3.28454840 energy(sigma->0) = 3.28551991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9978407E+02 (-0.9945296E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -2860.97688444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04382982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01436018
eigenvalues EBANDS = -737.48176395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.49806080 eV
energy without entropy = -96.51242097 energy(sigma->0) = -96.50284752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4727299E+01 (-0.4716200E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -2860.97688444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04382982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01802545
eigenvalues EBANDS = -742.21272839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22535997 eV
energy without entropy = -101.24338542 energy(sigma->0) = -101.23136845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9436663E-01 (-0.9432508E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6995757 magnetization
Broyden mixing:
rms(total) = 0.22665E+01 rms(broyden)= 0.22656E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -2860.97688444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04382982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768585
eigenvalues EBANDS = -742.30675542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31972660 eV
energy without entropy = -101.33741244 energy(sigma->0) = -101.32562188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8653656E+01 (-0.3091738E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1312443 magnetization
Broyden mixing:
rms(total) = 0.11889E+01 rms(broyden)= 0.11885E+01
rms(prec ) = 0.13209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -2962.91349088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87494131
PAW double counting = 3153.71337820 -3092.10328054
entropy T*S EENTRO = 0.01740676
eigenvalues EBANDS = -637.06775631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66607066 eV
energy without entropy = -92.68347742 energy(sigma->0) = -92.67187291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8611125E+00 (-0.1721480E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0450776 magnetization
Broyden mixing:
rms(total) = 0.47908E+00 rms(broyden)= 0.47902E+00
rms(prec ) = 0.58277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.1149 1.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -2989.23674736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04938835
PAW double counting = 4865.81392355 -4804.32811088
entropy T*S EENTRO = 0.01530164
eigenvalues EBANDS = -611.93144423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80495814 eV
energy without entropy = -91.82025977 energy(sigma->0) = -91.81005868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3745372E+00 (-0.5405684E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0640194 magnetization
Broyden mixing:
rms(total) = 0.16318E+00 rms(broyden)= 0.16317E+00
rms(prec ) = 0.22219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1959 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3004.79050955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34699734
PAW double counting = 5631.63635280 -5570.16146337
entropy T*S EENTRO = 0.01397255
eigenvalues EBANDS = -597.28850150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43042093 eV
energy without entropy = -91.44439348 energy(sigma->0) = -91.43507845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8194351E-01 (-0.1318069E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0662456 magnetization
Broyden mixing:
rms(total) = 0.42264E-01 rms(broyden)= 0.42243E-01
rms(prec ) = 0.85245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
2.4262 1.0967 1.0967 1.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3020.55743658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35198273
PAW double counting = 5933.93977908 -5872.51781996
entropy T*S EENTRO = 0.01390833
eigenvalues EBANDS = -582.39162181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34847742 eV
energy without entropy = -91.36238575 energy(sigma->0) = -91.35311353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8343732E-02 (-0.4350733E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0557165 magnetization
Broyden mixing:
rms(total) = 0.29842E-01 rms(broyden)= 0.29830E-01
rms(prec ) = 0.53067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
2.4733 2.4733 0.9469 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3030.25351099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73240306
PAW double counting = 5946.35652373 -5884.94959360
entropy T*S EENTRO = 0.01425523
eigenvalues EBANDS = -573.05294193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34013369 eV
energy without entropy = -91.35438892 energy(sigma->0) = -91.34488543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4244715E-02 (-0.1163310E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0624205 magnetization
Broyden mixing:
rms(total) = 0.13259E-01 rms(broyden)= 0.13252E-01
rms(prec ) = 0.29336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
2.7791 1.9074 1.9074 0.9544 1.1653 1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3031.65780623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65183938
PAW double counting = 5869.10836145 -5807.65634143
entropy T*S EENTRO = 0.01422726
eigenvalues EBANDS = -571.61738964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34437840 eV
energy without entropy = -91.35860566 energy(sigma->0) = -91.34912082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3145050E-02 (-0.2738943E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0627821 magnetization
Broyden mixing:
rms(total) = 0.10211E-01 rms(broyden)= 0.10210E-01
rms(prec ) = 0.18816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
3.5681 2.5462 1.9965 0.9905 0.9905 1.1433 1.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3034.61725094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74878886
PAW double counting = 5884.73911935 -5823.28382387
entropy T*S EENTRO = 0.01417542
eigenvalues EBANDS = -568.76126308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34752345 eV
energy without entropy = -91.36169887 energy(sigma->0) = -91.35224859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3565977E-02 (-0.1123515E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0613200 magnetization
Broyden mixing:
rms(total) = 0.47849E-02 rms(broyden)= 0.47833E-02
rms(prec ) = 0.93405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8151
4.0871 2.4837 2.1925 0.9424 1.3157 1.1388 1.1803 1.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3036.14788714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75727256
PAW double counting = 5881.20459167 -5819.74786759
entropy T*S EENTRO = 0.01421542
eigenvalues EBANDS = -567.24414514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35108943 eV
energy without entropy = -91.36530485 energy(sigma->0) = -91.35582790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3451374E-02 (-0.8212622E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0603731 magnetization
Broyden mixing:
rms(total) = 0.35992E-02 rms(broyden)= 0.35963E-02
rms(prec ) = 0.59169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8785
5.3084 2.6436 2.2957 1.4023 0.9167 1.0879 1.0879 1.0818 1.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3036.85256126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76791438
PAW double counting = 5889.49204646 -5828.03793037
entropy T*S EENTRO = 0.01428910
eigenvalues EBANDS = -566.55102992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35454080 eV
energy without entropy = -91.36882991 energy(sigma->0) = -91.35930384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1209201E-02 (-0.1559209E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0599609 magnetization
Broyden mixing:
rms(total) = 0.34444E-02 rms(broyden)= 0.34440E-02
rms(prec ) = 0.49368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9265
5.9771 2.7498 2.3297 1.8306 0.9460 0.9460 1.1104 1.1104 1.1326 1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3037.03555415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77149668
PAW double counting = 5891.12487188 -5829.67177819
entropy T*S EENTRO = 0.01426280
eigenvalues EBANDS = -566.37177983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35575000 eV
energy without entropy = -91.37001280 energy(sigma->0) = -91.36050427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1370900E-02 (-0.2819123E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0608256 magnetization
Broyden mixing:
rms(total) = 0.14309E-02 rms(broyden)= 0.14283E-02
rms(prec ) = 0.23010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
6.9039 3.2149 2.5341 2.0046 1.1600 1.1600 1.2403 0.9556 0.9556 1.0142
1.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3036.93943767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76051802
PAW double counting = 5885.97464251 -5824.51938823
entropy T*S EENTRO = 0.01423354
eigenvalues EBANDS = -566.46041988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35712090 eV
energy without entropy = -91.37135444 energy(sigma->0) = -91.36186542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5282661E-03 (-0.6587731E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0611691 magnetization
Broyden mixing:
rms(total) = 0.13417E-02 rms(broyden)= 0.13413E-02
rms(prec ) = 0.17690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0072
7.1019 3.3882 2.5630 2.2332 1.5698 1.0493 1.0493 1.1301 1.1301 0.9810
0.9810 0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3036.89733955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75723298
PAW double counting = 5885.39398670 -5823.93837872
entropy T*S EENTRO = 0.01424486
eigenvalues EBANDS = -566.50012625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35764917 eV
energy without entropy = -91.37189403 energy(sigma->0) = -91.36239746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2468789E-03 (-0.4463624E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0609896 magnetization
Broyden mixing:
rms(total) = 0.86372E-03 rms(broyden)= 0.86309E-03
rms(prec ) = 0.10902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0265
7.2735 4.0329 2.6156 2.4129 1.7191 1.0000 1.0000 1.1566 1.1566 1.0779
1.0779 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3036.87942423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75645971
PAW double counting = 5885.48775696 -5824.03241255
entropy T*S EENTRO = 0.01425659
eigenvalues EBANDS = -566.51726333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35789605 eV
energy without entropy = -91.37215264 energy(sigma->0) = -91.36264825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7836003E-04 (-0.7823569E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0608614 magnetization
Broyden mixing:
rms(total) = 0.45806E-03 rms(broyden)= 0.45794E-03
rms(prec ) = 0.59970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0488
7.6236 4.3631 2.7684 2.3340 1.9282 1.0393 1.0393 1.1927 1.1927 1.1333
1.1333 0.9522 0.9918 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3036.88719505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75716639
PAW double counting = 5886.17465742 -5824.71962071
entropy T*S EENTRO = 0.01425440
eigenvalues EBANDS = -566.50996766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35797441 eV
energy without entropy = -91.37222881 energy(sigma->0) = -91.36272588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3649282E-04 (-0.7309539E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0607544 magnetization
Broyden mixing:
rms(total) = 0.20477E-03 rms(broyden)= 0.20438E-03
rms(prec ) = 0.28549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0450
7.7996 4.5786 2.6514 2.6108 1.9320 1.7116 1.0366 1.0366 1.1678 1.1678
1.0901 1.0901 0.9141 0.9439 0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3036.89823230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75812583
PAW double counting = 5886.53870284 -5825.08387670
entropy T*S EENTRO = 0.01424984
eigenvalues EBANDS = -566.49971122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35801090 eV
energy without entropy = -91.37226074 energy(sigma->0) = -91.36276085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1736769E-04 (-0.3017304E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0607848 magnetization
Broyden mixing:
rms(total) = 0.18888E-03 rms(broyden)= 0.18879E-03
rms(prec ) = 0.24088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0449
7.9404 4.8813 2.8223 2.8223 2.1883 1.8019 1.0384 1.0384 1.1504 1.1504
1.0487 1.0487 0.9957 0.9957 0.9106 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3036.88767535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75753632
PAW double counting = 5886.33713907 -5824.88221845
entropy T*S EENTRO = 0.01424840
eigenvalues EBANDS = -566.50978905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35802827 eV
energy without entropy = -91.37227667 energy(sigma->0) = -91.36277774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4632076E-05 (-0.7909150E-07)
number of electron 49.9999978 magnetization
augmentation part 2.0607848 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17757961
-Hartree energ DENC = -3036.88620003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75745999
PAW double counting = 5886.32158905 -5824.86664011
entropy T*S EENTRO = 0.01424914
eigenvalues EBANDS = -566.51122175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35803290 eV
energy without entropy = -91.37228205 energy(sigma->0) = -91.36278262
--------------------------------------------------------------------------------------------------------
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 -79.6941 2 -79.6750 3 -79.7450 4 -79.7563 5 -93.1453
6 -93.1295 7 -93.2085 8 -93.1226 9 -39.6935 10 -39.6533
11 -39.6809 12 -39.6390 13 -39.7385 14 -39.7467 15 -40.3654
16 -39.6383 17 -39.6204 18 -40.3709
E-fermi : -5.7198 XC(G=0): -2.6016 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3196 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.038 -0.019 0.001 0.048 0.024 -0.001
-16.764 20.570 0.049 0.024 -0.001 -0.062 -0.031 0.002
-0.038 0.049 -10.246 0.013 -0.038 12.657 -0.018 0.051
-0.019 0.024 0.013 -10.254 0.065 -0.018 12.666 -0.087
0.001 -0.001 -0.038 0.065 -10.347 0.051 -0.087 12.791
0.048 -0.062 12.657 -0.018 0.051 -15.553 0.024 -0.068
0.024 -0.031 -0.018 12.666 -0.087 0.024 -15.566 0.117
-0.001 0.002 0.051 -0.087 12.791 -0.068 0.117 -15.733
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.135 0.064 -0.003 0.055 0.026 -0.001
0.577 0.140 0.124 0.062 -0.004 0.025 0.012 -0.001
0.135 0.124 2.263 -0.031 0.076 0.276 -0.019 0.052
0.064 0.062 -0.031 2.298 -0.125 -0.019 0.291 -0.088
-0.003 -0.004 0.076 -0.125 2.469 0.052 -0.088 0.415
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0.026 0.012 -0.019 0.291 -0.088 -0.006 0.043 -0.025
-0.001 -0.001 0.052 -0.088 0.415 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 105.91373 1219.91269 -256.65095 -45.23558 -48.13790 -738.07401
Hartree 808.16028 1674.29137 554.43500 -37.94205 -30.80254 -476.36871
E(xc) -204.53446 -203.95681 -204.68629 0.02329 -0.11939 -0.67341
Local -1493.58842 -3453.53211 -884.80612 84.55275 74.89161 1188.50069
n-local 15.13031 14.34466 14.98929 -0.33139 0.42966 0.98587
augment 7.62919 6.98309 7.91456 0.01731 0.06190 0.79818
Kinetic 750.81515 731.40051 757.87881 -1.07488 4.06237 24.71046
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9411683 -3.0235447 -3.3926339 0.0094502 0.3857251 -0.1209242
in kB -4.7122731 -4.8442547 -5.4356011 0.0151408 0.6180000 -0.1937421
external PRESSURE = -4.9973763 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.183E+03 0.578E+02 0.345E+02 -.199E+03 -.656E+02 -.577E+00 0.156E+02 0.786E+01 0.140E-03 0.885E-04 0.115E-03
-.124E+03 -.436E+02 0.167E+03 0.128E+03 0.449E+02 -.186E+03 -.356E+01 -.141E+01 0.190E+02 0.154E-03 0.256E-03 -.361E-03
0.795E+02 0.573E+02 -.191E+03 -.766E+02 -.627E+02 0.211E+03 -.291E+01 0.560E+01 -.196E+02 -.122E-03 0.210E-04 0.502E-03
0.901E+02 -.156E+03 0.148E+02 -.103E+03 0.165E+03 -.226E+02 0.123E+02 -.925E+01 0.798E+01 -.189E-04 0.267E-03 0.337E-04
0.112E+03 0.141E+03 -.184E+02 -.115E+03 -.143E+03 0.183E+02 0.278E+01 0.213E+01 0.176E-01 -.674E-03 0.184E-03 0.658E-03
-.168E+03 0.786E+02 0.402E+02 0.171E+03 -.799E+02 -.400E+02 -.310E+01 0.149E+01 -.221E+00 0.561E-03 0.674E-03 -.326E-03
0.107E+03 -.915E+02 -.130E+03 -.108E+03 0.931E+02 0.132E+03 0.197E+01 -.166E+01 -.244E+01 0.149E-03 -.133E-03 -.407E-04
-.767E+02 -.155E+03 0.584E+02 0.784E+02 0.158E+03 -.590E+02 -.155E+01 -.284E+01 0.449E+00 -.837E-04 -.213E-03 -.667E-05
0.879E+01 0.411E+02 -.306E+02 -.873E+01 -.437E+02 0.325E+02 -.508E-01 0.258E+01 -.192E+01 -.529E-04 -.539E-04 0.591E-04
0.455E+02 0.156E+02 0.266E+02 -.479E+02 -.157E+02 -.286E+02 0.245E+01 0.633E-01 0.201E+01 -.688E-04 -.361E-05 0.232E-04
-.294E+02 0.261E+02 0.393E+02 0.306E+02 -.276E+02 -.419E+02 -.117E+01 0.151E+01 0.260E+01 0.536E-04 0.160E-05 -.685E-04
-.454E+02 0.812E+01 -.283E+02 0.475E+02 -.803E+01 0.306E+02 -.208E+01 -.795E-01 -.234E+01 0.609E-04 0.378E-04 0.264E-04
0.509E+02 -.162E+02 -.847E+01 -.541E+02 0.168E+02 0.815E+01 0.312E+01 -.606E+00 0.324E+00 -.161E-05 -.444E-05 0.383E-04
-.583E+01 -.240E+02 -.485E+02 0.704E+01 0.252E+02 0.512E+02 -.120E+01 -.120E+01 -.270E+01 0.732E-05 0.156E-04 0.301E-04
0.166E+01 -.130E+02 0.235E+02 0.132E+00 0.158E+02 -.267E+02 -.190E+01 -.300E+01 0.342E+01 0.157E-04 -.343E-04 0.420E-04
0.269E+01 -.325E+02 0.423E+02 -.345E+01 0.341E+02 -.448E+02 0.783E+00 -.172E+01 0.259E+01 0.193E-04 0.180E-04 -.191E-04
-.393E+02 -.326E+02 -.186E+02 0.415E+02 0.340E+02 0.203E+02 -.220E+01 -.142E+01 -.172E+01 -.302E-04 -.153E-05 -.627E-05
0.200E+02 0.358E+01 -.786E+01 -.218E+02 -.644E+01 0.111E+02 0.192E+01 0.303E+01 -.340E+01 0.495E-04 0.164E-04 0.554E-05
-----------------------------------------------------------------------------------------------
-.498E+01 -.885E+01 -.119E+02 0.426E-13 -.977E-13 0.711E-14 0.496E+01 0.884E+01 0.119E+02 0.158E-03 0.114E-02 0.705E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72077 2.17216 4.93882 -0.160939 -0.096657 0.101181
5.66872 4.52615 4.00376 0.048709 -0.141315 0.033482
3.23705 3.49468 6.77943 -0.007947 0.167855 0.061295
3.74071 5.78898 5.42146 -0.187543 -0.074030 0.218124
3.33789 2.15677 5.83077 0.085115 -0.079074 -0.115812
6.05389 2.98488 4.44665 0.047173 0.146179 -0.080222
2.98945 5.12346 6.72966 0.088489 -0.023454 -0.139828
5.09619 5.97763 4.51849 0.133221 0.099479 -0.095473
3.36061 0.96791 6.71967 0.009451 0.021119 0.009874
2.18488 2.13001 4.88958 -0.016360 -0.021641 -0.009338
6.59478 2.29050 3.25153 0.000655 0.013635 0.001918
7.04366 3.02699 5.56285 -0.012824 0.010099 -0.018765
1.53806 5.40479 6.58268 -0.018277 0.006663 0.010168
3.55019 5.68827 7.98565 0.003662 0.010511 -0.012128
3.19862 9.01497 4.23388 -0.108136 -0.141175 0.175744
4.73535 6.77557 3.31574 0.029098 -0.060744 0.056506
6.14462 6.65030 5.34150 -0.027141 -0.012190 -0.012429
2.90541 8.55116 4.75846 0.093595 0.174742 -0.184296
-----------------------------------------------------------------------------------
total drift: -0.019172 -0.007628 0.016682
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3580329024 eV
energy without entropy= -91.3722820461 energy(sigma->0) = -91.36278262
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.236 2.971 0.005 4.212
3 1.237 2.970 0.005 4.213
4 1.235 2.975 0.005 4.215
5 0.673 0.956 0.305 1.934
6 0.671 0.956 0.306 1.933
7 0.673 0.953 0.302 1.927
8 0.672 0.956 0.308 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.596
User time (sec): 157.804
System time (sec): 0.792
Elapsed time (sec): 158.886
Maximum memory used (kb): 885292.
Average memory used (kb): N/A
Minor page faults: 143072
Major page faults: 0
Voluntary context switches: 4604