iterations/neb0_image04_iter150_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 03:28:59
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.247 0.486- 6 1.63 5 1.64
2 0.533 0.497 0.412- 6 1.65 8 1.66
3 0.305 0.353 0.678- 5 1.63 7 1.65
4 0.307 0.593 0.573- 18 0.97 7 1.63
5 0.326 0.230 0.573- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.588 0.344 0.443- 11 1.48 12 1.49 1 1.63 2 1.65
7 0.261 0.510 0.706- 14 1.48 13 1.50 4 1.63 3 1.65
8 0.550 0.661 0.401- 15 1.48 17 1.51 16 1.52 2 1.66
9 0.336 0.104 0.652- 5 1.48
10 0.215 0.221 0.475- 5 1.49
11 0.647 0.288 0.320- 6 1.48
12 0.691 0.348 0.550- 6 1.49
13 0.113 0.522 0.727- 7 1.50
14 0.343 0.555 0.821- 7 1.48
15 0.421 0.733 0.412- 8 1.48
16 0.605 0.691 0.263- 8 1.52
17 0.646 0.711 0.506- 8 1.51
18 0.259 0.666 0.532- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463944720 0.246823600 0.486036800
0.532855950 0.496738020 0.412134080
0.305417180 0.353019200 0.678179920
0.307401540 0.592578050 0.572736200
0.326121470 0.229508200 0.573315850
0.587630330 0.344037610 0.443008150
0.260846940 0.509605880 0.705680220
0.549701380 0.661418270 0.401060680
0.335744110 0.104354190 0.652498900
0.214843540 0.221298660 0.474661920
0.647085680 0.287563670 0.320273370
0.691450500 0.348127310 0.549501130
0.113083900 0.522213930 0.727177660
0.343040510 0.554513390 0.820715570
0.421055270 0.733450820 0.412435210
0.605019440 0.690595980 0.262944980
0.645728370 0.710766260 0.506499960
0.259115210 0.665904810 0.532197470
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)
0.46394472 0.24682360 0.48603680
0.53285595 0.49673802 0.41213408
0.30541718 0.35301920 0.67817992
0.30740154 0.59257805 0.57273620
0.32612147 0.22950820 0.57331585
0.58763033 0.34403761 0.44300815
0.26084694 0.50960588 0.70568022
0.54970138 0.66141827 0.40106068
0.33574411 0.10435419 0.65249890
0.21484354 0.22129866 0.47466192
0.64708568 0.28756367 0.32027337
0.69145050 0.34812731 0.54950113
0.11308390 0.52221393 0.72717766
0.34304051 0.55451339 0.82071557
0.42105527 0.73345082 0.41243521
0.60501944 0.69059598 0.26294498
0.64572837 0.71076626 0.50649996
0.25911521 0.66590481 0.53219747
position of ions in cartesian coordinates (Angst):
4.63944720 2.46823600 4.86036800
5.32855950 4.96738020 4.12134080
3.05417180 3.53019200 6.78179920
3.07401540 5.92578050 5.72736200
3.26121470 2.29508200 5.73315850
5.87630330 3.44037610 4.43008150
2.60846940 5.09605880 7.05680220
5.49701380 6.61418270 4.01060680
3.35744110 1.04354190 6.52498900
2.14843540 2.21298660 4.74661920
6.47085680 2.87563670 3.20273370
6.91450500 3.48127310 5.49501130
1.13083900 5.22213930 7.27177660
3.43040510 5.54513390 8.20715570
4.21055270 7.33450820 4.12435210
6.05019440 6.90595980 2.62944980
6.45728370 7.10766260 5.06499960
2.59115210 6.65904810 5.32197470
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4066 (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 : 640
total energy-change (2. order) : 0.3641437E+03 (-0.1435171E+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 = 978.98903224
-Hartree energ DENC = -2772.73621679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96903284
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01003292
eigenvalues EBANDS = -274.79296347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.14366989 eV
energy without entropy = 364.15370281 energy(sigma->0) = 364.14701420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3629610E+03 (-0.3500647E+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 = 978.98903224
-Hartree energ DENC = -2772.73621679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96903284
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00927325
eigenvalues EBANDS = -637.77331901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.18262052 eV
energy without entropy = 1.17334727 energy(sigma->0) = 1.17952944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9693336E+02 (-0.9660755E+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 = 978.98903224
-Hartree energ DENC = -2772.73621679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96903284
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02327816
eigenvalues EBANDS = -734.72068647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75074203 eV
energy without entropy = -95.77402019 energy(sigma->0) = -95.75850142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4364745E+01 (-0.4353734E+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 = 978.98903224
-Hartree energ DENC = -2772.73621679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96903284
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02939085
eigenvalues EBANDS = -739.09154370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11548657 eV
energy without entropy = -100.14487742 energy(sigma->0) = -100.12528352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8312341E-01 (-0.8309246E-01)
number of electron 49.9999887 magnetization
augmentation part 2.6831568 magnetization
Broyden mixing:
rms(total) = 0.22275E+01 rms(broyden)= 0.22264E+01
rms(prec ) = 0.27407E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2772.73621679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96903284
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02884249
eigenvalues EBANDS = -739.17411874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19860998 eV
energy without entropy = -100.22745246 energy(sigma->0) = -100.20822414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8662842E+01 (-0.3074254E+01)
number of electron 49.9999904 magnetization
augmentation part 2.1222248 magnetization
Broyden mixing:
rms(total) = 0.11621E+01 rms(broyden)= 0.11618E+01
rms(prec ) = 0.12991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
1.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2876.75460846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68140090
PAW double counting = 3107.50005309 -3045.92994659
entropy T*S EENTRO = 0.02966008
eigenvalues EBANDS = -631.68651008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53576763 eV
energy without entropy = -91.56542771 energy(sigma->0) = -91.54565432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8508417E+00 (-0.1815383E+00)
number of electron 49.9999907 magnetization
augmentation part 2.0349840 magnetization
Broyden mixing:
rms(total) = 0.48256E+00 rms(broyden)= 0.48249E+00
rms(prec ) = 0.59203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
1.1357 1.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2904.04823716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78986624
PAW double counting = 4727.91577767 -4666.47018134
entropy T*S EENTRO = 0.02907024
eigenvalues EBANDS = -605.52540502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68492593 eV
energy without entropy = -90.71399617 energy(sigma->0) = -90.69461601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4027330E+00 (-0.5578802E-01)
number of electron 49.9999906 magnetization
augmentation part 2.0563183 magnetization
Broyden mixing:
rms(total) = 0.16484E+00 rms(broyden)= 0.16482E+00
rms(prec ) = 0.23119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.1690 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2920.10781874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05580975
PAW double counting = 5458.71472334 -5397.27727849
entropy T*S EENTRO = 0.02865311
eigenvalues EBANDS = -590.32046533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28219293 eV
energy without entropy = -90.31084604 energy(sigma->0) = -90.29174396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9678806E-01 (-0.1315286E-01)
number of electron 49.9999906 magnetization
augmentation part 2.0599271 magnetization
Broyden mixing:
rms(total) = 0.43789E-01 rms(broyden)= 0.43766E-01
rms(prec ) = 0.91856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.3476 1.1200 1.1200 1.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2936.40589165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05624267
PAW double counting = 5744.90382382 -5683.51845998
entropy T*S EENTRO = 0.02818000
eigenvalues EBANDS = -574.87348316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18540487 eV
energy without entropy = -90.21358487 energy(sigma->0) = -90.19479820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8776855E-02 (-0.4083181E-02)
number of electron 49.9999906 magnetization
augmentation part 2.0504030 magnetization
Broyden mixing:
rms(total) = 0.33630E-01 rms(broyden)= 0.33618E-01
rms(prec ) = 0.62373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
2.2467 2.2467 0.9692 1.1918 1.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2944.33413698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38810760
PAW double counting = 5780.14299159 -5718.77082530
entropy T*S EENTRO = 0.02841751
eigenvalues EBANDS = -567.25536586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17662801 eV
energy without entropy = -90.20504552 energy(sigma->0) = -90.18610052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.6580954E-02 (-0.2137167E-02)
number of electron 49.9999906 magnetization
augmentation part 2.0591495 magnetization
Broyden mixing:
rms(total) = 0.27944E-01 rms(broyden)= 0.27918E-01
rms(prec ) = 0.46761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.3924 2.3924 1.1191 1.1191 0.8926 0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2946.80139172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34996477
PAW double counting = 5710.01554557 -5648.59490717
entropy T*S EENTRO = 0.02823193
eigenvalues EBANDS = -564.80483577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18320897 eV
energy without entropy = -90.21144090 energy(sigma->0) = -90.19261961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9108941E-03 (-0.6632412E-03)
number of electron 49.9999906 magnetization
augmentation part 2.0545557 magnetization
Broyden mixing:
rms(total) = 0.15052E-01 rms(broyden)= 0.15045E-01
rms(prec ) = 0.28702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
2.6453 2.6453 1.1769 1.1769 0.9389 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2949.34530391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45948971
PAW double counting = 5732.35544565 -5670.94364334
entropy T*S EENTRO = 0.02852489
eigenvalues EBANDS = -562.36099451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18229807 eV
energy without entropy = -90.21082296 energy(sigma->0) = -90.19180637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3534233E-02 (-0.4643325E-03)
number of electron 49.9999906 magnetization
augmentation part 2.0537011 magnetization
Broyden mixing:
rms(total) = 0.92629E-02 rms(broyden)= 0.92493E-02
rms(prec ) = 0.18342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
3.0848 2.1591 2.1591 1.1683 1.1683 0.9460 0.8493 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2950.55932378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46241832
PAW double counting = 5718.45024426 -5657.02585123
entropy T*S EENTRO = 0.02850572
eigenvalues EBANDS = -561.16600903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18583231 eV
energy without entropy = -90.21433803 energy(sigma->0) = -90.19533421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3655198E-02 (-0.1049369E-03)
number of electron 49.9999906 magnetization
augmentation part 2.0528597 magnetization
Broyden mixing:
rms(total) = 0.64775E-02 rms(broyden)= 0.64757E-02
rms(prec ) = 0.11477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
4.2752 2.5210 2.3039 1.1835 1.1835 1.0485 0.9064 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2952.27851489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51003879
PAW double counting = 5726.50411432 -5665.07890755
entropy T*S EENTRO = 0.02845092
eigenvalues EBANDS = -559.49885253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18948751 eV
energy without entropy = -90.21793843 energy(sigma->0) = -90.19897115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3076898E-02 (-0.6193503E-04)
number of electron 49.9999906 magnetization
augmentation part 2.0520698 magnetization
Broyden mixing:
rms(total) = 0.33876E-02 rms(broyden)= 0.33857E-02
rms(prec ) = 0.60008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7321
5.0104 2.6652 2.2524 1.3179 1.1378 1.1378 1.0364 0.9462 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2952.90418931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50769163
PAW double counting = 5720.79021729 -5659.36595056
entropy T*S EENTRO = 0.02844693
eigenvalues EBANDS = -558.87296381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19256440 eV
energy without entropy = -90.22101133 energy(sigma->0) = -90.20204671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1727444E-02 (-0.3960601E-04)
number of electron 49.9999906 magnetization
augmentation part 2.0531480 magnetization
Broyden mixing:
rms(total) = 0.25104E-02 rms(broyden)= 0.25079E-02
rms(prec ) = 0.41258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7773
5.7245 2.7901 2.3312 0.9207 0.9207 1.3926 1.1352 1.1352 1.1871 0.9459
1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2952.85067305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49476200
PAW double counting = 5718.39278540 -5656.96622568
entropy T*S EENTRO = 0.02846829
eigenvalues EBANDS = -558.91759225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19429185 eV
energy without entropy = -90.22276014 energy(sigma->0) = -90.20378128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1044197E-02 (-0.1117903E-04)
number of electron 49.9999906 magnetization
augmentation part 2.0531064 magnetization
Broyden mixing:
rms(total) = 0.17113E-02 rms(broyden)= 0.17110E-02
rms(prec ) = 0.25496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
5.9878 2.8011 2.0538 2.0538 1.2028 1.2028 1.0065 0.9071 1.0177 1.0177
0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2952.93719952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49472847
PAW double counting = 5719.07125151 -5657.64549418
entropy T*S EENTRO = 0.02847465
eigenvalues EBANDS = -558.83128041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19533604 eV
energy without entropy = -90.22381070 energy(sigma->0) = -90.20482759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4584909E-03 (-0.4509463E-05)
number of electron 49.9999906 magnetization
augmentation part 2.0530808 magnetization
Broyden mixing:
rms(total) = 0.76304E-03 rms(broyden)= 0.76265E-03
rms(prec ) = 0.13424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9272
7.0365 3.6840 2.6237 2.1208 0.9169 0.9169 1.1280 1.1280 1.2932 1.1656
1.1656 0.9370 0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2952.89990242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49178611
PAW double counting = 5719.84608996 -5658.42013827
entropy T*S EENTRO = 0.02846778
eigenvalues EBANDS = -558.86628114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19579453 eV
energy without entropy = -90.22426232 energy(sigma->0) = -90.20528380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.3076524E-03 (-0.4562182E-05)
number of electron 49.9999906 magnetization
augmentation part 2.0528170 magnetization
Broyden mixing:
rms(total) = 0.62034E-03 rms(broyden)= 0.61964E-03
rms(prec ) = 0.86095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
7.1714 3.8392 2.6102 2.3052 1.5019 1.0945 1.0945 0.9093 0.9093 1.1603
1.1603 1.0330 0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2952.94432944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49384225
PAW double counting = 5721.78907936 -5660.36390065
entropy T*S EENTRO = 0.02846210
eigenvalues EBANDS = -558.82343925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19610219 eV
energy without entropy = -90.22456429 energy(sigma->0) = -90.20558955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8254747E-04 (-0.7798477E-06)
number of electron 49.9999906 magnetization
augmentation part 2.0527993 magnetization
Broyden mixing:
rms(total) = 0.49897E-03 rms(broyden)= 0.49884E-03
rms(prec ) = 0.65956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9710
7.6696 4.2651 2.5483 2.5483 1.6119 1.6119 1.1820 1.1820 0.9149 0.9149
1.1756 1.1756 0.9727 0.9511 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2952.92818693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49294159
PAW double counting = 5720.96077441 -5659.53550182
entropy T*S EENTRO = 0.02846932
eigenvalues EBANDS = -558.83886474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19618473 eV
energy without entropy = -90.22465406 energy(sigma->0) = -90.20567451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.5701107E-04 (-0.1533285E-05)
number of electron 49.9999906 magnetization
augmentation part 2.0528380 magnetization
Broyden mixing:
rms(total) = 0.59446E-03 rms(broyden)= 0.59418E-03
rms(prec ) = 0.75343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9143
7.6882 4.3754 2.4979 2.4979 1.8310 1.8310 1.0392 1.0392 1.1397 1.1397
0.9120 0.9120 0.9634 0.9634 0.8991 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2952.91708977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49258573
PAW double counting = 5720.47576541 -5659.05040621
entropy T*S EENTRO = 0.02847287
eigenvalues EBANDS = -558.84975321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19624175 eV
energy without entropy = -90.22471462 energy(sigma->0) = -90.20573270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5552622E-05 (-0.3728384E-06)
number of electron 49.9999906 magnetization
augmentation part 2.0528380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.98903224
-Hartree energ DENC = -2952.91808115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49266342
PAW double counting = 5720.52678335 -5659.10144621
entropy T*S EENTRO = 0.02846855
eigenvalues EBANDS = -558.84881869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19624730 eV
energy without entropy = -90.22471585 energy(sigma->0) = -90.20573682
--------------------------------------------------------------------------------------------------------
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 -79.6997 2 -79.5039 3 -79.5228 4 -79.5664 5 -93.0349
6 -93.0729 7 -92.9013 8 -92.7097 9 -39.6285 10 -39.5550
11 -39.6572 12 -39.6905 13 -39.5157 14 -39.3553 15 -39.7643
16 -39.3867 17 -39.5889 18 -44.0179
E-fermi : -5.6973 XC(G=0): -2.6415 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2094 2.00000
2 -23.9415 2.00000
3 -23.4874 2.00000
4 -23.2214 2.00000
5 -14.0743 2.00000
6 -13.3624 2.00000
7 -12.6328 2.00000
8 -11.4934 2.00000
9 -10.4377 2.00000
10 -9.8455 2.00000
11 -9.3598 2.00000
12 -9.2447 2.00000
13 -8.7821 2.00000
14 -8.7774 2.00000
15 -8.3253 2.00000
16 -8.0709 2.00000
17 -7.8211 2.00000
18 -7.2299 2.00000
19 -7.1538 2.00000
20 -6.9571 2.00000
21 -6.6975 2.00000
22 -6.3764 2.00002
23 -6.1354 2.00825
24 -5.9350 2.07048
25 -5.8376 1.92073
26 -0.0489 0.00000
27 0.1862 0.00000
28 0.5202 0.00000
29 0.6475 0.00000
30 0.9566 0.00000
31 1.1684 0.00000
32 1.4117 0.00000
33 1.5177 0.00000
34 1.5933 0.00000
35 1.7471 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2100 2.00000
2 -23.9419 2.00000
3 -23.4879 2.00000
4 -23.2218 2.00000
5 -14.0745 2.00000
6 -13.3628 2.00000
7 -12.6332 2.00000
8 -11.4941 2.00000
9 -10.4365 2.00000
10 -9.8464 2.00000
11 -9.3629 2.00000
12 -9.2446 2.00000
13 -8.7826 2.00000
14 -8.7756 2.00000
15 -8.3257 2.00000
16 -8.0723 2.00000
17 -7.8218 2.00000
18 -7.2303 2.00000
19 -7.1545 2.00000
20 -6.9592 2.00000
21 -6.6978 2.00000
22 -6.3783 2.00002
23 -6.1366 2.00806
24 -5.9324 2.07010
25 -5.8417 1.93462
26 0.1283 0.00000
27 0.2565 0.00000
28 0.5063 0.00000
29 0.5862 0.00000
30 0.8463 0.00000
31 1.0175 0.00000
32 1.2684 0.00000
33 1.4359 0.00000
34 1.6030 0.00000
35 1.7245 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2099 2.00000
2 -23.9419 2.00000
3 -23.4878 2.00000
4 -23.2220 2.00000
5 -14.0739 2.00000
6 -13.3627 2.00000
7 -12.6350 2.00000
8 -11.4940 2.00000
9 -10.4325 2.00000
10 -9.8486 2.00000
11 -9.3632 2.00000
12 -9.2486 2.00000
13 -8.7794 2.00000
14 -8.7745 2.00000
15 -8.3272 2.00000
16 -8.0731 2.00000
17 -7.8246 2.00000
18 -7.2298 2.00000
19 -7.1540 2.00000
20 -6.9572 2.00000
21 -6.6970 2.00000
22 -6.3728 2.00002
23 -6.1402 2.00753
24 -5.9365 2.07065
25 -5.8341 1.90816
26 0.0047 0.00000
27 0.2553 0.00000
28 0.4616 0.00000
29 0.7009 0.00000
30 0.9568 0.00000
31 1.0505 0.00000
32 1.1552 0.00000
33 1.5634 0.00000
34 1.6781 0.00000
35 1.7089 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2100 2.00000
2 -23.9419 2.00000
3 -23.4879 2.00000
4 -23.2219 2.00000
5 -14.0745 2.00000
6 -13.3627 2.00000
7 -12.6332 2.00000
8 -11.4941 2.00000
9 -10.4377 2.00000
10 -9.8461 2.00000
11 -9.3602 2.00000
12 -9.2455 2.00000
13 -8.7830 2.00000
14 -8.7772 2.00000
15 -8.3250 2.00000
16 -8.0729 2.00000
17 -7.8215 2.00000
18 -7.2302 2.00000
19 -7.1549 2.00000
20 -6.9580 2.00000
21 -6.6979 2.00000
22 -6.3764 2.00002
23 -6.1367 2.00805
24 -5.9355 2.07054
25 -5.8390 1.92553
26 0.0154 0.00000
27 0.2040 0.00000
28 0.5479 0.00000
29 0.6902 0.00000
30 0.7572 0.00000
31 1.2715 0.00000
32 1.3331 0.00000
33 1.4467 0.00000
34 1.5711 0.00000
35 1.6751 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2098 2.00000
2 -23.9419 2.00000
3 -23.4878 2.00000
4 -23.2219 2.00000
5 -14.0738 2.00000
6 -13.3628 2.00000
7 -12.6349 2.00000
8 -11.4942 2.00000
9 -10.4309 2.00000
10 -9.8490 2.00000
11 -9.3658 2.00000
12 -9.2479 2.00000
13 -8.7792 2.00000
14 -8.7725 2.00000
15 -8.3271 2.00000
16 -8.0736 2.00000
17 -7.8246 2.00000
18 -7.2296 2.00000
19 -7.1539 2.00000
20 -6.9585 2.00000
21 -6.6966 2.00000
22 -6.3741 2.00002
23 -6.1407 2.00746
24 -5.9333 2.07026
25 -5.8372 1.91916
26 0.1864 0.00000
27 0.2898 0.00000
28 0.5355 0.00000
29 0.5889 0.00000
30 0.8053 0.00000
31 1.0780 0.00000
32 1.1865 0.00000
33 1.3775 0.00000
34 1.4687 0.00000
35 1.6732 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2099 2.00000
2 -23.9418 2.00000
3 -23.4878 2.00000
4 -23.2220 2.00000
5 -14.0739 2.00000
6 -13.3627 2.00000
7 -12.6350 2.00000
8 -11.4940 2.00000
9 -10.4321 2.00000
10 -9.8487 2.00000
11 -9.3631 2.00000
12 -9.2490 2.00000
13 -8.7796 2.00000
14 -8.7740 2.00000
15 -8.3264 2.00000
16 -8.0744 2.00000
17 -7.8244 2.00000
18 -7.2297 2.00000
19 -7.1539 2.00000
20 -6.9572 2.00000
21 -6.6966 2.00000
22 -6.3721 2.00002
23 -6.1410 2.00742
24 -5.9363 2.07063
25 -5.8348 1.91063
26 0.0312 0.00000
27 0.2643 0.00000
28 0.5457 0.00000
29 0.7083 0.00000
30 0.8965 0.00000
31 1.0043 0.00000
32 1.3236 0.00000
33 1.4538 0.00000
34 1.5312 0.00000
35 1.5679 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2100 2.00000
2 -23.9419 2.00000
3 -23.4878 2.00000
4 -23.2218 2.00000
5 -14.0745 2.00000
6 -13.3628 2.00000
7 -12.6332 2.00000
8 -11.4943 2.00000
9 -10.4361 2.00000
10 -9.8465 2.00000
11 -9.3627 2.00000
12 -9.2448 2.00000
13 -8.7830 2.00000
14 -8.7750 2.00000
15 -8.3251 2.00000
16 -8.0734 2.00000
17 -7.8215 2.00000
18 -7.2298 2.00000
19 -7.1549 2.00000
20 -6.9594 2.00000
21 -6.6974 2.00000
22 -6.3774 2.00002
23 -6.1369 2.00801
24 -5.9324 2.07011
25 -5.8423 1.93634
26 0.1230 0.00000
27 0.3001 0.00000
28 0.5578 0.00000
29 0.6892 0.00000
30 0.8348 0.00000
31 1.0088 0.00000
32 1.2562 0.00000
33 1.3854 0.00000
34 1.5016 0.00000
35 1.6470 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2095 2.00000
2 -23.9414 2.00000
3 -23.4875 2.00000
4 -23.2215 2.00000
5 -14.0737 2.00000
6 -13.3625 2.00000
7 -12.6347 2.00000
8 -11.4938 2.00000
9 -10.4304 2.00000
10 -9.8489 2.00000
11 -9.3654 2.00000
12 -9.2479 2.00000
13 -8.7792 2.00000
14 -8.7716 2.00000
15 -8.3260 2.00000
16 -8.0745 2.00000
17 -7.8240 2.00000
18 -7.2285 2.00000
19 -7.1533 2.00000
20 -6.9581 2.00000
21 -6.6957 2.00000
22 -6.3728 2.00002
23 -6.1409 2.00743
24 -5.9328 2.07017
25 -5.8373 1.91954
26 0.1778 0.00000
27 0.3093 0.00000
28 0.5763 0.00000
29 0.6220 0.00000
30 0.8757 0.00000
31 1.1170 0.00000
32 1.2265 0.00000
33 1.3569 0.00000
34 1.4618 0.00000
35 1.6437 0.00000
--------------------------------------------------------------------------------------------------------
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
13.681 -16.764 -0.039 -0.021 0.005 0.049 0.027 -0.006
-16.764 20.570 0.050 0.027 -0.006 -0.063 -0.034 0.008
-0.039 0.050 -10.257 0.020 -0.051 12.671 -0.026 0.068
-0.021 0.027 0.020 -10.253 0.060 -0.026 12.665 -0.080
0.005 -0.006 -0.051 0.060 -10.339 0.068 -0.080 12.781
0.049 -0.063 12.671 -0.026 0.068 -15.573 0.035 -0.091
0.027 -0.034 -0.026 12.665 -0.080 0.035 -15.565 0.107
-0.006 0.008 0.068 -0.080 12.781 -0.091 0.107 -15.720
total augmentation occupancy for first ion, spin component: 1
3.023 0.579 0.138 0.071 -0.017 0.055 0.029 -0.007
0.579 0.141 0.127 0.069 -0.015 0.025 0.013 -0.003
0.138 0.127 2.290 -0.040 0.101 0.292 -0.027 0.069
0.071 0.069 -0.040 2.287 -0.123 -0.027 0.287 -0.082
-0.017 -0.015 0.101 -0.123 2.460 0.069 -0.082 0.404
0.055 0.025 0.292 -0.027 0.069 0.042 -0.008 0.020
0.029 0.013 -0.027 0.287 -0.082 -0.008 0.042 -0.023
-0.007 -0.003 0.069 -0.082 0.404 0.020 -0.023 0.075
------------------------ 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 83.44511 1110.30492 -214.76312 -26.78769 -141.95719 -651.03551
Hartree 836.58105 1513.75763 602.59552 -13.81620 -79.70768 -475.76732
E(xc) -204.35605 -203.42164 -204.46859 -0.07663 -0.24792 -0.36600
Local -1507.34797 -3170.62259 -978.97470 32.98490 210.22008 1117.35073
n-local 16.04596 15.31764 16.34847 -0.56713 0.09620 0.68898
augment 7.87639 6.31348 7.90955 0.61241 0.60743 0.16756
Kinetic 757.71365 716.59656 761.82164 8.21810 10.56702 7.80780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5088083 -4.2209569 -1.9981630 0.5677564 -0.4220650 -1.1537626
in kB -4.0195557 -6.7627214 -3.2014115 0.9096465 -0.6762230 -1.8485322
external PRESSURE = -4.6612295 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.179E+03 0.694E+02 0.489E+02 -.195E+03 -.781E+02 -.186E+01 0.160E+02 0.883E+01 0.274E-03 0.479E-03 0.476E-03
-.541E+02 -.496E+02 0.108E+03 0.400E+02 0.472E+02 -.112E+03 0.143E+02 0.225E+01 0.401E+01 0.591E-03 -.254E-03 0.320E-03
0.630E+02 0.793E+02 -.170E+03 -.578E+02 -.845E+02 0.186E+03 -.536E+01 0.525E+01 -.157E+02 -.101E-03 -.849E-03 0.118E-03
0.486E+02 -.135E+03 0.259E+02 -.184E+02 0.121E+03 -.360E+02 -.302E+02 0.145E+02 0.976E+01 0.754E-03 -.261E-03 -.159E-03
0.998E+02 0.151E+03 -.167E+01 -.102E+03 -.154E+03 0.131E+01 0.236E+01 0.242E+01 0.298E+00 -.160E-02 0.159E-03 0.155E-02
-.165E+03 0.599E+02 0.403E+02 0.169E+03 -.612E+02 -.409E+02 -.405E+01 0.201E+01 0.444E+00 0.201E-02 0.243E-04 -.218E-03
0.986E+02 -.659E+02 -.154E+03 -.993E+02 0.686E+02 0.156E+03 0.718E+00 -.303E+01 -.152E+01 0.469E-03 -.582E-03 -.763E-03
-.556E+02 -.145E+03 0.490E+02 0.566E+02 0.149E+03 -.501E+02 -.494E+00 -.420E+01 0.803E+00 0.172E-03 0.102E-02 0.583E-04
0.563E+01 0.443E+02 -.252E+02 -.538E+01 -.470E+02 0.269E+02 -.203E+00 0.269E+01 -.171E+01 -.100E-03 -.285E-04 0.465E-04
0.427E+02 0.187E+02 0.293E+02 -.451E+02 -.189E+02 -.314E+02 0.233E+01 0.180E+00 0.211E+01 -.987E-04 -.387E-04 0.757E-04
-.307E+02 0.222E+02 0.403E+02 0.320E+02 -.235E+02 -.433E+02 -.131E+01 0.124E+01 0.269E+01 0.149E-03 -.812E-04 0.632E-04
-.452E+02 0.661E+01 -.267E+02 0.474E+02 -.649E+01 0.290E+02 -.222E+01 -.761E-01 -.223E+01 0.565E-04 -.490E-04 -.100E-03
0.475E+02 -.936E+01 -.195E+02 -.505E+02 0.955E+01 0.199E+02 0.305E+01 -.260E+00 -.439E+00 -.104E-03 -.717E-04 0.295E-04
-.137E+02 -.199E+02 -.472E+02 0.154E+02 0.209E+02 0.498E+02 -.182E+01 -.969E+00 -.246E+01 0.472E-04 0.510E-05 0.599E-05
0.186E+02 -.370E+02 0.147E+02 -.214E+02 0.386E+02 -.145E+02 0.271E+01 -.154E+01 -.251E+00 0.516E-04 0.107E-03 0.612E-04
-.187E+02 -.195E+02 0.383E+02 0.197E+02 0.200E+02 -.406E+02 -.106E+01 -.557E+00 0.271E+01 0.494E-04 0.129E-03 0.192E-04
-.322E+02 -.259E+02 -.201E+02 0.339E+02 0.268E+02 0.220E+02 -.191E+01 -.984E+00 -.210E+01 -.646E-04 0.625E-04 -.601E-04
0.582E+02 -.830E+02 0.402E+02 -.623E+02 0.893E+02 -.438E+02 0.400E+01 -.639E+01 0.370E+01 0.353E-03 -.368E-03 0.256E-03
-----------------------------------------------------------------------------------------------
0.210E+02 -.285E+02 -.895E+01 0.142E-13 -.568E-13 -.213E-13 -.210E+02 0.285E+02 0.896E+01 0.292E-02 -.597E-03 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63945 2.46824 4.86037 0.059539 -0.074723 0.093527
5.32856 4.96738 4.12134 0.228926 -0.104349 0.033215
3.05417 3.53019 6.78180 -0.204456 0.084259 0.155443
3.07402 5.92578 5.72736 0.021064 0.316888 -0.323137
3.26121 2.29508 5.73316 -0.130319 0.009086 -0.064338
5.87630 3.44038 4.43008 -0.053946 0.677983 -0.182192
2.60847 5.09606 7.05680 0.016531 -0.346719 0.196347
5.49701 6.61418 4.01061 0.508352 -0.336327 -0.299244
3.35744 1.04354 6.52499 0.044390 -0.044819 0.030304
2.14844 2.21299 4.74662 -0.076869 0.036990 0.037599
6.47086 2.87564 3.20273 0.029978 -0.075604 -0.226786
6.91451 3.48127 5.49501 -0.035505 0.037259 0.158127
1.13084 5.22214 7.27178 0.143203 -0.068505 0.045487
3.43041 5.54513 8.20716 -0.137135 -0.011328 0.132416
4.21055 7.33451 4.12435 -0.052584 0.066511 -0.085305
6.05019 6.90596 2.62945 -0.041513 -0.022195 0.342970
6.45728 7.10766 5.06500 -0.193943 -0.073034 -0.172494
2.59115 6.65905 5.32197 -0.125715 -0.071370 0.128061
-----------------------------------------------------------------------------------
total drift: 0.017405 0.018373 0.013404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1962472983 eV
energy without entropy= -90.2247158527 energy(sigma->0) = -90.20573682
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.980 0.005 4.221
2 1.231 2.967 0.004 4.203
3 1.234 2.979 0.005 4.217
4 1.241 2.970 0.010 4.221
5 0.671 0.961 0.313 1.944
6 0.669 0.959 0.310 1.938
7 0.674 0.962 0.305 1.940
8 0.683 0.959 0.197 1.840
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.154 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.148 0.001 0.000 0.149
17 0.148 0.001 0.000 0.149
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.060
User time (sec): 159.184
System time (sec): 0.876
Elapsed time (sec): 160.247
Maximum memory used (kb): 891896.
Average memory used (kb): N/A
Minor page faults: 177205
Major page faults: 0
Voluntary context switches: 3497