./iterations/neb0_image05_iter192_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:26:58
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 0.473 0.240 0.488- 6 1.65 5 1.65
2 0.552 0.497 0.493- 8 1.64 6 1.64
3 0.286 0.363 0.643- 5 1.63 7 1.64
4 0.200 0.594 0.522- 18 0.98 7 1.67
5 0.327 0.226 0.564- 10 1.49 9 1.50 3 1.63 1 1.65
6 0.601 0.343 0.466- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.249 0.521 0.665- 13 1.48 14 1.50 3 1.64 4 1.67
8 0.559 0.652 0.440- 15 1.50 17 1.50 16 1.50 2 1.64
9 0.339 0.115 0.663- 5 1.50
10 0.225 0.197 0.460- 5 1.49
11 0.645 0.333 0.324- 6 1.49
12 0.709 0.311 0.565- 6 1.50
13 0.134 0.522 0.759- 7 1.48
14 0.369 0.596 0.714- 7 1.50
15 0.467 0.727 0.531- 8 1.50
16 0.515 0.668 0.297- 8 1.50
17 0.699 0.705 0.449- 8 1.50
18 0.263 0.660 0.489- 4 0.98
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)
0.473025780 0.240127380 0.487663050
0.552338000 0.497297110 0.492941130
0.285602090 0.363240760 0.642679260
0.199571200 0.594090280 0.522361610
0.326928190 0.226386980 0.563691820
0.600542430 0.342890710 0.466197310
0.248532790 0.521400360 0.664922670
0.559027900 0.652378200 0.440195740
0.339216990 0.114985130 0.662743810
0.224596040 0.197223150 0.459791530
0.645112090 0.333091440 0.324233910
0.708837640 0.311136080 0.564657660
0.134252980 0.522057630 0.758847730
0.369090380 0.595935090 0.714269850
0.466776770 0.727370810 0.531305910
0.514781660 0.667730750 0.297432750
0.699107960 0.704930740 0.448564620
0.262745120 0.660245360 0.488557790
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)
0.47302578 0.24012738 0.48766305
0.55233800 0.49729711 0.49294113
0.28560209 0.36324076 0.64267926
0.19957120 0.59409028 0.52236161
0.32692819 0.22638698 0.56369182
0.60054243 0.34289071 0.46619731
0.24853279 0.52140036 0.66492267
0.55902790 0.65237820 0.44019574
0.33921699 0.11498513 0.66274381
0.22459604 0.19722315 0.45979153
0.64511209 0.33309144 0.32423391
0.70883764 0.31113608 0.56465766
0.13425298 0.52205763 0.75884773
0.36909038 0.59593509 0.71426985
0.46677677 0.72737081 0.53130591
0.51478166 0.66773075 0.29743275
0.69910796 0.70493074 0.44856462
0.26274512 0.66024536 0.48855779
position of ions in cartesian coordinates (Angst):
4.73025780 2.40127380 4.87663050
5.52338000 4.97297110 4.92941130
2.85602090 3.63240760 6.42679260
1.99571200 5.94090280 5.22361610
3.26928190 2.26386980 5.63691820
6.00542430 3.42890710 4.66197310
2.48532790 5.21400360 6.64922670
5.59027900 6.52378200 4.40195740
3.39216990 1.14985130 6.62743810
2.24596040 1.97223150 4.59791530
6.45112090 3.33091440 3.24233910
7.08837640 3.11136080 5.64657660
1.34252980 5.22057630 7.58847730
3.69090380 5.95935090 7.14269850
4.66776770 7.27370810 5.31305910
5.14781660 6.67730750 2.97432750
6.99107960 7.04930740 4.48564620
2.62745120 6.60245360 4.88557790
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1340
Maximum index for augmentation-charges 4067 (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) : 0.3681298E+03 (-0.1429508E+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 = 957.61986978
-Hartree energ DENC = -2753.23170601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94408815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00836503
eigenvalues EBANDS = -268.91891908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.12978581 eV
energy without entropy = 368.13815083 energy(sigma->0) = 368.13257415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3649284E+03 (-0.3520858E+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 = 957.61986978
-Hartree energ DENC = -2753.23170601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94408815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00496925
eigenvalues EBANDS = -633.86065708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20138208 eV
energy without entropy = 3.19641283 energy(sigma->0) = 3.19972566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9862225E+02 (-0.9829251E+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 = 957.61986978
-Hartree energ DENC = -2753.23170601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94408815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01712908
eigenvalues EBANDS = -732.49506606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42086707 eV
energy without entropy = -95.43799615 energy(sigma->0) = -95.42657676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4533583E+01 (-0.4522449E+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 = 957.61986978
-Hartree energ DENC = -2753.23170601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94408815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02221198
eigenvalues EBANDS = -737.03373238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95445049 eV
energy without entropy = -99.97666247 energy(sigma->0) = -99.96185448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9277103E-01 (-0.9272121E-01)
number of electron 49.9999954 magnetization
augmentation part 2.6655260 magnetization
Broyden mixing:
rms(total) = 0.22082E+01 rms(broyden)= 0.22072E+01
rms(prec ) = 0.27160E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2753.23170601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94408815
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02190917
eigenvalues EBANDS = -737.12620060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04722152 eV
energy without entropy = -100.06913069 energy(sigma->0) = -100.05452458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8505170E+01 (-0.3084351E+01)
number of electron 49.9999961 magnetization
augmentation part 2.1051446 magnetization
Broyden mixing:
rms(total) = 0.11619E+01 rms(broyden)= 0.11616E+01
rms(prec ) = 0.12933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2855.26070378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64100856
PAW double counting = 3088.89457799 -3027.28508444
entropy T*S EENTRO = 0.02244234
eigenvalues EBANDS = -631.80931336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54205171 eV
energy without entropy = -91.56449405 energy(sigma->0) = -91.54953249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7750493E+00 (-0.1842478E+00)
number of electron 49.9999962 magnetization
augmentation part 2.0167767 magnetization
Broyden mixing:
rms(total) = 0.48192E+00 rms(broyden)= 0.48185E+00
rms(prec ) = 0.58735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
1.1447 1.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2881.05554486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68354855
PAW double counting = 4688.27792871 -4626.77212489
entropy T*S EENTRO = 0.02116769
eigenvalues EBANDS = -607.17699863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76700244 eV
energy without entropy = -90.78817013 energy(sigma->0) = -90.77405834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3696324E+00 (-0.5232270E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0404327 magnetization
Broyden mixing:
rms(total) = 0.17104E+00 rms(broyden)= 0.17102E+00
rms(prec ) = 0.23225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.2102 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2895.68449069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87427513
PAW double counting = 5377.26882043 -5315.76122025
entropy T*S EENTRO = 0.01870831
eigenvalues EBANDS = -593.36848399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39737008 eV
energy without entropy = -90.41607839 energy(sigma->0) = -90.40360619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8840653E-01 (-0.1403535E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0430732 magnetization
Broyden mixing:
rms(total) = 0.43352E-01 rms(broyden)= 0.43328E-01
rms(prec ) = 0.86326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
2.3589 1.1064 1.1064 1.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2911.96700408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91071368
PAW double counting = 5689.51239990 -5628.06377272
entropy T*S EENTRO = 0.01829405
eigenvalues EBANDS = -577.97461537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30896355 eV
energy without entropy = -90.32725760 energy(sigma->0) = -90.31506157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7256912E-02 (-0.4180657E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0328321 magnetization
Broyden mixing:
rms(total) = 0.30650E-01 rms(broyden)= 0.30637E-01
rms(prec ) = 0.54251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
2.2675 2.2675 0.9197 1.1200 1.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2920.48726164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25714083
PAW double counting = 5719.18723118 -5657.75025401
entropy T*S EENTRO = 0.01894339
eigenvalues EBANDS = -569.78252737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30170664 eV
energy without entropy = -90.32065003 energy(sigma->0) = -90.30802110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3368115E-02 (-0.7207062E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0348560 magnetization
Broyden mixing:
rms(total) = 0.15233E-01 rms(broyden)= 0.15230E-01
rms(prec ) = 0.34424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.6472 1.9684 1.0740 1.0740 1.1994 1.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2921.96596036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22939008
PAW double counting = 5671.72328692 -5610.25528890
entropy T*S EENTRO = 0.01943166
eigenvalues EBANDS = -568.31095513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30507475 eV
energy without entropy = -90.32450641 energy(sigma->0) = -90.31155197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2386273E-02 (-0.5082747E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0376941 magnetization
Broyden mixing:
rms(total) = 0.10443E-01 rms(broyden)= 0.10435E-01
rms(prec ) = 0.22924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
2.6424 2.6424 0.9691 1.1433 1.1433 1.1273 1.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2924.38291174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30233857
PAW double counting = 5671.28868800 -5609.81117006
entropy T*S EENTRO = 0.01946874
eigenvalues EBANDS = -565.97889552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30746102 eV
energy without entropy = -90.32692977 energy(sigma->0) = -90.31395060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3257728E-02 (-0.1170175E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0384506 magnetization
Broyden mixing:
rms(total) = 0.87747E-02 rms(broyden)= 0.87740E-02
rms(prec ) = 0.15707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
3.5486 2.5424 2.0419 0.9271 1.0900 1.0900 1.1481 1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2925.53976028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28398494
PAW double counting = 5645.29157283 -5583.80522696
entropy T*S EENTRO = 0.01981786
eigenvalues EBANDS = -564.81612812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31071875 eV
energy without entropy = -90.33053661 energy(sigma->0) = -90.31732470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3038748E-02 (-0.1566162E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0368647 magnetization
Broyden mixing:
rms(total) = 0.50452E-02 rms(broyden)= 0.50414E-02
rms(prec ) = 0.86636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
4.9186 2.6748 2.2366 0.9359 1.0994 1.1610 1.1610 1.0884 1.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2927.06334148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32013932
PAW double counting = 5659.37177070 -5597.88735410
entropy T*S EENTRO = 0.02022264
eigenvalues EBANDS = -563.33021556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31375750 eV
energy without entropy = -90.33398014 energy(sigma->0) = -90.32049838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2790185E-02 (-0.6337504E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0354971 magnetization
Broyden mixing:
rms(total) = 0.38927E-02 rms(broyden)= 0.38902E-02
rms(prec ) = 0.57078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7870
5.3059 2.6926 2.2536 1.4618 1.1182 1.1182 1.0912 1.0912 0.9135 0.8241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2927.56631409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33021097
PAW double counting = 5662.58207419 -5601.10066233
entropy T*S EENTRO = 0.02020415
eigenvalues EBANDS = -562.83708155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31654768 eV
energy without entropy = -90.33675184 energy(sigma->0) = -90.32328240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1350519E-02 (-0.4497686E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0367393 magnetization
Broyden mixing:
rms(total) = 0.31499E-02 rms(broyden)= 0.31477E-02
rms(prec ) = 0.44753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8610
6.0551 2.9384 2.5337 1.6498 1.0467 1.0467 0.9039 1.1257 1.1257 1.0228
1.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2927.53772533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32026554
PAW double counting = 5658.63616526 -5597.15107523
entropy T*S EENTRO = 0.02019957
eigenvalues EBANDS = -562.86074900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31789820 eV
energy without entropy = -90.33809778 energy(sigma->0) = -90.32463139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.7431282E-03 (-0.1847236E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0370512 magnetization
Broyden mixing:
rms(total) = 0.15556E-02 rms(broyden)= 0.15543E-02
rms(prec ) = 0.21835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8390
6.5011 3.0424 2.5183 2.0411 1.0300 1.0300 1.1045 1.1045 0.9971 0.9120
0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2927.59064406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31949579
PAW double counting = 5660.46393930 -5598.97867431
entropy T*S EENTRO = 0.02031776
eigenvalues EBANDS = -562.80809680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31864133 eV
energy without entropy = -90.33895909 energy(sigma->0) = -90.32541392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2473736E-03 (-0.7331991E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0370258 magnetization
Broyden mixing:
rms(total) = 0.14755E-02 rms(broyden)= 0.14749E-02
rms(prec ) = 0.19201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9070
7.0996 3.5397 2.5494 2.2154 1.3612 1.1300 1.1300 1.0774 1.0774 0.8987
0.8987 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2927.54166740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31585439
PAW double counting = 5659.40896604 -5597.92326437
entropy T*S EENTRO = 0.02030269
eigenvalues EBANDS = -562.85410103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31888871 eV
energy without entropy = -90.33919139 energy(sigma->0) = -90.32565627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.1850186E-03 (-0.2813753E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0367882 magnetization
Broyden mixing:
rms(total) = 0.65137E-03 rms(broyden)= 0.65082E-03
rms(prec ) = 0.89076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9217
7.3523 3.9351 2.7246 2.3831 1.6261 0.9297 1.0191 1.0191 1.0630 1.0630
0.9809 0.9809 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2927.54841911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31648056
PAW double counting = 5660.42543054 -5598.94025376
entropy T*S EENTRO = 0.02026063
eigenvalues EBANDS = -562.84759356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31907372 eV
energy without entropy = -90.33933436 energy(sigma->0) = -90.32582727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8836498E-04 (-0.1424565E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0367117 magnetization
Broyden mixing:
rms(total) = 0.41278E-03 rms(broyden)= 0.41261E-03
rms(prec ) = 0.53962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9491
7.6018 4.3438 2.7455 2.4914 1.7191 1.1388 1.1388 0.9139 0.9139 1.1505
1.1505 1.1881 0.9805 0.9492 0.8100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2927.53693373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31638777
PAW double counting = 5660.51605623 -5599.03102891
entropy T*S EENTRO = 0.02025290
eigenvalues EBANDS = -562.85891732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31916209 eV
energy without entropy = -90.33941499 energy(sigma->0) = -90.32591305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3007900E-04 (-0.9322702E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0366873 magnetization
Broyden mixing:
rms(total) = 0.40490E-03 rms(broyden)= 0.40466E-03
rms(prec ) = 0.52090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8910
7.6935 4.3926 2.6031 2.5245 1.7877 0.9356 0.9356 1.1313 1.1313 1.3398
1.0942 1.0942 0.9408 0.9408 0.8552 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2927.53237932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31641109
PAW double counting = 5660.52148800 -5599.03670741
entropy T*S EENTRO = 0.02026266
eigenvalues EBANDS = -562.86328817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31919217 eV
energy without entropy = -90.33945482 energy(sigma->0) = -90.32594639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5199181E-05 (-0.1597239E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0366873 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 957.61986978
-Hartree energ DENC = -2927.53516489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31657329
PAW double counting = 5660.59578758 -5599.11109739
entropy T*S EENTRO = 0.02026917
eigenvalues EBANDS = -562.86058610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31919737 eV
energy without entropy = -90.33946654 energy(sigma->0) = -90.32595376
--------------------------------------------------------------------------------------------------------
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 -79.6659 2 -79.8330 3 -79.6201 4 -79.4524 5 -93.1209
6 -93.2160 7 -92.9127 8 -92.9506 9 -39.6333 10 -39.6466
11 -39.7214 12 -39.7158 13 -39.5189 14 -39.4947 15 -40.0117
16 -39.8406 17 -39.8172 18 -43.7351
E-fermi : -5.7474 XC(G=0): -2.6324 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.676 -16.757 -0.041 -0.025 0.007 0.052 0.032 -0.009
-16.757 20.561 0.053 0.032 -0.009 -0.066 -0.041 0.012
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0.007 -0.009 -0.050 0.047 -10.344 0.067 -0.062 12.787
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total augmentation occupancy for first ion, spin component: 1
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0.144 0.136 2.279 -0.024 0.098 0.291 -0.013 0.069
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-0.012 -0.005 0.069 -0.064 0.412 0.020 -0.018 0.077
------------------------ 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 517.22612 1083.97913 -643.58747 -37.50512 -103.08230 -440.57972
Hartree 1213.05012 1481.46757 233.01829 -42.98928 -60.02334 -306.81486
E(xc) -204.01903 -203.27911 -204.36737 0.11485 -0.12212 -0.31177
Local -2313.27175 -3112.88180 -184.80564 87.84649 156.04914 734.28888
n-local 16.47031 16.21344 16.75030 0.54007 -1.32958 -0.32321
augment 7.43930 6.23459 7.97961 -0.59390 0.57681 0.57282
Kinetic 751.64944 718.04660 763.61283 -7.87551 8.44418 12.73051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9224237 -2.6865167 -3.8663854 -0.4623892 0.5127855 -0.4373319
in kB -6.2844183 -4.3042762 -6.1946350 -0.7408295 0.8215733 -0.7006832
external PRESSURE = -5.5944432 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
-----------------------------------------------------------------------------------------------
-.545E+02 0.182E+03 0.812E+02 0.575E+02 -.199E+03 -.916E+02 -.287E+01 0.172E+02 0.105E+02 0.113E-03 -.186E-02 -.814E-03
-.822E+02 -.696E+02 -.132E+02 0.717E+02 0.689E+02 0.294E+02 0.105E+02 0.635E+00 -.162E+02 0.180E-03 0.265E-03 -.496E-03
0.853E+02 0.671E+02 -.141E+03 -.868E+02 -.707E+02 0.153E+03 0.157E+01 0.346E+01 -.115E+02 -.309E-03 -.441E-03 0.112E-02
0.166E+03 -.992E+02 0.952E+02 -.200E+03 0.865E+02 -.108E+03 0.349E+02 0.126E+02 0.128E+02 -.564E-03 -.753E-04 -.410E-03
0.880E+02 0.156E+03 -.703E+01 -.902E+02 -.159E+03 0.679E+01 0.234E+01 0.258E+01 0.221E+00 0.364E-03 0.249E-03 0.318E-03
-.162E+03 0.651E+02 0.526E+02 0.165E+03 -.652E+02 -.539E+02 -.335E+01 -.221E+00 0.130E+01 -.920E-04 -.180E-02 -.299E-03
0.479E+02 -.785E+02 -.146E+03 -.481E+02 0.813E+02 0.148E+03 0.229E+00 -.259E+01 -.279E+01 -.155E-03 -.588E-03 -.237E-03
-.486E+02 -.147E+03 0.619E+02 0.491E+02 0.150E+03 -.629E+02 -.308E+00 -.235E+01 0.846E+00 -.718E-04 0.141E-02 -.547E-03
0.425E+01 0.410E+02 -.315E+02 -.404E+01 -.432E+02 0.335E+02 -.269E+00 0.233E+01 -.207E+01 0.385E-04 -.115E-03 0.155E-03
0.374E+02 0.242E+02 0.312E+02 -.396E+02 -.248E+02 -.335E+02 0.219E+01 0.604E+00 0.222E+01 0.161E-04 -.262E-04 -.509E-04
-.262E+02 0.109E+02 0.472E+02 0.272E+02 -.112E+02 -.502E+02 -.925E+00 0.198E+00 0.301E+01 0.185E-04 -.162E-03 -.150E-03
-.427E+02 0.161E+02 -.243E+02 0.448E+02 -.167E+02 0.262E+02 -.226E+01 0.646E+00 -.207E+01 0.901E-04 -.111E-03 0.736E-04
0.364E+02 -.765E+01 -.400E+02 -.390E+02 0.772E+01 0.421E+02 0.250E+01 -.106E-02 -.205E+01 -.518E-04 -.728E-04 0.737E-04
-.216E+02 -.296E+02 -.383E+02 0.239E+02 0.309E+02 0.393E+02 -.249E+01 -.153E+01 -.996E+00 0.533E-05 0.902E-04 0.979E-04
0.496E+01 -.380E+02 -.151E+02 -.668E+01 0.396E+02 0.169E+02 0.181E+01 -.152E+01 -.193E+01 -.978E-04 0.233E-03 0.304E-04
0.291E+01 -.177E+02 0.439E+02 -.383E+01 0.179E+02 -.467E+02 0.864E+00 -.336E+00 0.291E+01 -.549E-05 0.121E-03 -.511E-04
-.365E+02 -.249E+02 0.381E+01 0.393E+02 0.260E+02 -.357E+01 -.289E+01 -.108E+01 -.152E+00 -.423E-04 0.666E-04 -.784E-04
-.349E+02 -.762E+02 0.420E+02 0.399E+02 0.817E+02 -.450E+02 -.510E+01 -.559E+01 0.299E+01 -.239E-03 -.214E-03 0.149E-03
-----------------------------------------------------------------------------------------------
-.364E+02 -.250E+02 0.296E+01 -.711E-13 -.142E-13 0.711E-13 0.364E+02 0.250E+02 -.295E+01 -.802E-03 -.303E-02 -.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73026 2.40127 4.87663 0.173257 0.262264 0.057783
5.52338 4.97297 4.92941 -0.033579 -0.054052 0.007754
2.85602 3.63241 6.42679 0.059160 -0.136425 0.028188
1.99571 5.94090 5.22362 0.179507 -0.073859 0.314995
3.26928 2.26387 5.63692 0.164478 -0.014228 -0.017475
6.00542 3.42891 4.66197 -0.138115 -0.295102 -0.016283
2.48533 5.21400 6.64923 0.037735 0.242130 -0.330962
5.59028 6.52378 4.40196 0.157479 0.309158 -0.114570
3.39217 1.14985 6.62744 -0.052617 0.122450 -0.057756
2.24596 1.97223 4.59792 -0.008110 -0.037806 -0.013676
6.45112 3.33091 3.24234 0.048721 -0.128725 0.059484
7.08838 3.11136 5.64658 -0.127064 -0.039510 -0.143224
1.34253 5.22058 7.58848 -0.055702 0.073814 0.057761
3.69090 5.95935 7.14270 -0.188827 -0.169796 0.081056
4.66777 7.27371 5.31306 0.084957 0.132253 -0.153170
5.14782 6.67731 2.97433 -0.051777 -0.107388 0.151935
6.99108 7.04931 4.48565 -0.133353 0.012837 0.091661
2.62745 6.60245 4.88558 -0.116151 -0.098014 -0.003500
-----------------------------------------------------------------------------------
total drift: -0.016007 -0.012097 0.005295
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3191973670 eV
energy without entropy= -90.3394665391 energy(sigma->0) = -90.32595376
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.965 0.005 4.207
2 1.235 2.979 0.005 4.219
3 1.232 2.986 0.004 4.222
4 1.247 2.932 0.011 4.190
5 0.670 0.951 0.307 1.928
6 0.671 0.952 0.303 1.926
7 0.673 0.954 0.294 1.920
8 0.687 0.978 0.206 1.871
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.71 1.13 26.01
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.454
User time (sec): 159.502
System time (sec): 0.952
Elapsed time (sec): 160.748
Maximum memory used (kb): 885008.
Average memory used (kb): N/A
Minor page faults: 174062
Major page faults: 0
Voluntary context switches: 4697