./iterations/neb0_image08_iter176_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:41:52
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 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.589 0.458 0.411- 8 1.64 6 1.65
3 0.314 0.348 0.680- 7 1.65 5 1.65
4 0.377 0.569 0.539- 7 1.64 8 1.65
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.301 0.512 0.673- 14 1.48 13 1.48 4 1.64 3 1.65
8 0.512 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.331 0.097 0.659- 5 1.49
10 0.218 0.222 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.290 0.564- 6 1.49
13 0.157 0.549 0.661- 7 1.48
14 0.363 0.568 0.795- 7 1.48
15 0.316 0.895 0.467- 18 0.75
16 0.469 0.665 0.325- 8 1.48
17 0.606 0.684 0.528- 8 1.49
18 0.273 0.836 0.452- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471053590 0.228092460 0.493011760
0.588936910 0.458324820 0.411382410
0.314091130 0.347926200 0.680481960
0.376966280 0.569195940 0.538858870
0.329988720 0.220914970 0.576812790
0.612160110 0.300074010 0.450087420
0.300587740 0.511803950 0.672675570
0.512237970 0.598361930 0.449706380
0.330625550 0.097071010 0.658841570
0.218259250 0.221886130 0.478038650
0.663129350 0.230826560 0.329316550
0.708220640 0.290467480 0.563788740
0.157441880 0.549301810 0.661283970
0.363453160 0.567895420 0.794852960
0.315508480 0.895227920 0.467240090
0.468903070 0.665161410 0.324790210
0.605975450 0.683908990 0.527695690
0.272546990 0.836076860 0.452192200
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)
0.47105359 0.22809246 0.49301176
0.58893691 0.45832482 0.41138241
0.31409113 0.34792620 0.68048196
0.37696628 0.56919594 0.53885887
0.32998872 0.22091497 0.57681279
0.61216011 0.30007401 0.45008742
0.30058774 0.51180395 0.67267557
0.51223797 0.59836193 0.44970638
0.33062555 0.09707101 0.65884157
0.21825925 0.22188613 0.47803865
0.66312935 0.23082656 0.32931655
0.70822064 0.29046748 0.56378874
0.15744188 0.54930181 0.66128397
0.36345316 0.56789542 0.79485296
0.31550848 0.89522792 0.46724009
0.46890307 0.66516141 0.32479021
0.60597545 0.68390899 0.52769569
0.27254699 0.83607686 0.45219220
position of ions in cartesian coordinates (Angst):
4.71053590 2.28092460 4.93011760
5.88936910 4.58324820 4.11382410
3.14091130 3.47926200 6.80481960
3.76966280 5.69195940 5.38858870
3.29988720 2.20914970 5.76812790
6.12160110 3.00074010 4.50087420
3.00587740 5.11803950 6.72675570
5.12237970 5.98361930 4.49706380
3.30625550 0.97071010 6.58841570
2.18259250 2.21886130 4.78038650
6.63129350 2.30826560 3.29316550
7.08220640 2.90467480 5.63788740
1.57441880 5.49301810 6.61283970
3.63453160 5.67895420 7.94852960
3.15508480 8.95227920 4.67240090
4.68903070 6.65161410 3.24790210
6.05975450 6.83908990 5.27695690
2.72546990 8.36076860 4.52192200
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4053 (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) : 0.3738944E+03 (-0.1428126E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -2860.88760568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06283618
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00761162
eigenvalues EBANDS = -267.53666547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.89442057 eV
energy without entropy = 373.88680896 energy(sigma->0) = 373.89188337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3703292E+03 (-0.3581784E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -2860.88760568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06283618
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00163229
eigenvalues EBANDS = -637.85988795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.56521877 eV
energy without entropy = 3.56358649 energy(sigma->0) = 3.56467468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003116E+03 (-0.1000060E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -2860.88760568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06283618
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01486070
eigenvalues EBANDS = -738.18469264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74635751 eV
energy without entropy = -96.76121821 energy(sigma->0) = -96.75131108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4505613E+01 (-0.4492880E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -2860.88760568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06283618
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01784353
eigenvalues EBANDS = -742.69328829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25197033 eV
energy without entropy = -101.26981386 energy(sigma->0) = -101.25791817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8843361E-01 (-0.8837662E-01)
number of electron 50.0000152 magnetization
augmentation part 2.7016324 magnetization
Broyden mixing:
rms(total) = 0.22707E+01 rms(broyden)= 0.22698E+01
rms(prec ) = 0.27742E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -2860.88760568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06283618
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01751190
eigenvalues EBANDS = -742.78139027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34040393 eV
energy without entropy = -101.35791583 energy(sigma->0) = -101.34624123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8679394E+01 (-0.3094237E+01)
number of electron 50.0000129 magnetization
augmentation part 2.1326406 magnetization
Broyden mixing:
rms(total) = 0.11882E+01 rms(broyden)= 0.11878E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
1.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -2962.80707383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90868261
PAW double counting = 3156.12691510 -3094.51968004
entropy T*S EENTRO = 0.02055281
eigenvalues EBANDS = -637.54898360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66100981 eV
energy without entropy = -92.68156263 energy(sigma->0) = -92.66786075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8725773E+00 (-0.1727169E+00)
number of electron 50.0000128 magnetization
augmentation part 2.0470923 magnetization
Broyden mixing:
rms(total) = 0.47917E+00 rms(broyden)= 0.47911E+00
rms(prec ) = 0.58277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.1151 1.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -2989.24715471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09815243
PAW double counting = 4869.47892342 -4807.99765920
entropy T*S EENTRO = 0.01732578
eigenvalues EBANDS = -612.29659741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78843254 eV
energy without entropy = -91.80575832 energy(sigma->0) = -91.79420780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3761071E+00 (-0.5477975E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0659338 magnetization
Broyden mixing:
rms(total) = 0.16108E+00 rms(broyden)= 0.16107E+00
rms(prec ) = 0.21956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1927 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3004.87809763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40885409
PAW double counting = 5641.11061957 -5579.64234770
entropy T*S EENTRO = 0.01499911
eigenvalues EBANDS = -597.58492997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41232540 eV
energy without entropy = -91.42732451 energy(sigma->0) = -91.41732511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7973945E-01 (-0.1298484E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0681881 magnetization
Broyden mixing:
rms(total) = 0.42108E-01 rms(broyden)= 0.42087E-01
rms(prec ) = 0.84376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
2.4335 1.0981 1.0981 1.6856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3020.46126242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40572528
PAW double counting = 5938.50843639 -5877.09347381
entropy T*S EENTRO = 0.01487964
eigenvalues EBANDS = -582.86546818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33258595 eV
energy without entropy = -91.34746560 energy(sigma->0) = -91.33754583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8082813E-02 (-0.4388913E-02)
number of electron 50.0000128 magnetization
augmentation part 2.0576537 magnetization
Broyden mixing:
rms(total) = 0.29863E-01 rms(broyden)= 0.29851E-01
rms(prec ) = 0.52290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
2.4898 2.4898 0.9545 1.1667 1.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3030.26373235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79346021
PAW double counting = 5951.96141378 -5890.56156756
entropy T*S EENTRO = 0.01542168
eigenvalues EBANDS = -573.42807603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32450314 eV
energy without entropy = -91.33992482 energy(sigma->0) = -91.32964370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4662045E-02 (-0.1251953E-02)
number of electron 50.0000128 magnetization
augmentation part 2.0646212 magnetization
Broyden mixing:
rms(total) = 0.13856E-01 rms(broyden)= 0.13848E-01
rms(prec ) = 0.29109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6618
2.8107 1.9336 1.9336 0.9566 1.1680 1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3031.46032121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70235809
PAW double counting = 5872.50112071 -5811.05475340
entropy T*S EENTRO = 0.01536888
eigenvalues EBANDS = -572.19151540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32916519 eV
energy without entropy = -91.34453407 energy(sigma->0) = -91.33428815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3003019E-02 (-0.2794904E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0646789 magnetization
Broyden mixing:
rms(total) = 0.99323E-02 rms(broyden)= 0.99314E-02
rms(prec ) = 0.18342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7589
3.4925 2.4732 2.0915 1.1562 1.1562 0.9712 0.9712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3034.42830820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80646044
PAW double counting = 5892.66519659 -5831.21746542
entropy T*S EENTRO = 0.01533755
eigenvalues EBANDS = -569.33196631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33216821 eV
energy without entropy = -91.34750575 energy(sigma->0) = -91.33728072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3344702E-02 (-0.1266834E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0629638 magnetization
Broyden mixing:
rms(total) = 0.45578E-02 rms(broyden)= 0.45556E-02
rms(prec ) = 0.91179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7988
3.9287 2.4094 2.2354 0.9430 1.2514 1.2247 1.1987 1.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3035.95451820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81716285
PAW double counting = 5889.32605691 -5827.87757821
entropy T*S EENTRO = 0.01541495
eigenvalues EBANDS = -567.82062834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33551291 eV
energy without entropy = -91.35092785 energy(sigma->0) = -91.34065122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3439682E-02 (-0.8751051E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0631247 magnetization
Broyden mixing:
rms(total) = 0.40422E-02 rms(broyden)= 0.40397E-02
rms(prec ) = 0.63262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8656
5.2210 2.6338 2.2856 1.3548 0.9274 1.1223 1.1223 1.0616 1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3036.47152985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81568946
PAW double counting = 5893.32960042 -5831.88162212
entropy T*S EENTRO = 0.01549547
eigenvalues EBANDS = -567.30516311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33895259 eV
energy without entropy = -91.35444806 energy(sigma->0) = -91.34411775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9467162E-03 (-0.2305804E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0621561 magnetization
Broyden mixing:
rms(total) = 0.34787E-02 rms(broyden)= 0.34779E-02
rms(prec ) = 0.50241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8780
5.7655 2.7356 2.1140 1.9534 1.1381 1.1381 0.9473 0.9473 1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3036.73636743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82544490
PAW double counting = 5897.41134576 -5835.96598181
entropy T*S EENTRO = 0.01547884
eigenvalues EBANDS = -567.04839670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33989931 eV
energy without entropy = -91.35537815 energy(sigma->0) = -91.34505892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1174276E-02 (-0.2577369E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0628361 magnetization
Broyden mixing:
rms(total) = 0.11697E-02 rms(broyden)= 0.11671E-02
rms(prec ) = 0.22442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
6.8199 3.1709 2.5571 1.9615 1.1650 1.1650 1.2421 0.9496 0.9496 0.9928
0.9928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3036.66179385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81498246
PAW double counting = 5892.30810048 -5830.86081116
entropy T*S EENTRO = 0.01544399
eigenvalues EBANDS = -567.11557264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34107358 eV
energy without entropy = -91.35651757 energy(sigma->0) = -91.34622158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7478850E-03 (-0.6965331E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0629557 magnetization
Broyden mixing:
rms(total) = 0.13383E-02 rms(broyden)= 0.13382E-02
rms(prec ) = 0.17834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0367
7.0733 3.6040 2.5860 2.1670 1.8078 1.0288 1.0288 1.1479 1.1479 0.9578
0.9578 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3036.66309496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81429091
PAW double counting = 5892.89566182 -5831.44823299
entropy T*S EENTRO = 0.01544111
eigenvalues EBANDS = -567.11446450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34182147 eV
energy without entropy = -91.35726257 energy(sigma->0) = -91.34696850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2862200E-03 (-0.4159935E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0630121 magnetization
Broyden mixing:
rms(total) = 0.76633E-03 rms(broyden)= 0.76589E-03
rms(prec ) = 0.97474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0404
7.2280 4.0542 2.5468 2.5468 1.8003 1.0307 1.0307 1.1651 1.1651 1.0658
1.0658 0.9130 0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3036.60851941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81148976
PAW double counting = 5891.80027634 -5830.35227841
entropy T*S EENTRO = 0.01545505
eigenvalues EBANDS = -567.16710815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34210769 eV
energy without entropy = -91.35756273 energy(sigma->0) = -91.34725937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7621500E-04 (-0.1589708E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0628411 magnetization
Broyden mixing:
rms(total) = 0.58561E-03 rms(broyden)= 0.58535E-03
rms(prec ) = 0.73437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0672
7.7243 4.4811 2.7561 2.5184 1.7016 1.7016 1.0246 1.0246 1.1695 1.1695
0.9641 0.9641 0.8707 0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3036.62431858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81240421
PAW double counting = 5892.43811751 -5830.99057974
entropy T*S EENTRO = 0.01546139
eigenvalues EBANDS = -567.15184582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34218390 eV
energy without entropy = -91.35764529 energy(sigma->0) = -91.34733770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2901175E-04 (-0.5419899E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0627383 magnetization
Broyden mixing:
rms(total) = 0.44213E-03 rms(broyden)= 0.44202E-03
rms(prec ) = 0.55837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0102
7.7360 4.6188 2.6411 2.6142 1.9167 1.4622 1.0483 1.0483 1.1571 1.1571
0.9491 0.9688 0.9688 0.9332 0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3036.63642988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81319170
PAW double counting = 5893.00924314 -5831.56192514
entropy T*S EENTRO = 0.01545876
eigenvalues EBANDS = -567.14032864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34221291 eV
energy without entropy = -91.35767167 energy(sigma->0) = -91.34736583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9737852E-05 (-0.2226638E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0627383 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.52342594
-Hartree energ DENC = -3036.63135514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81307635
PAW double counting = 5892.82346630 -5831.37606956
entropy T*S EENTRO = 0.01545338
eigenvalues EBANDS = -567.14537111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34222265 eV
energy without entropy = -91.35767603 energy(sigma->0) = -91.34737378
--------------------------------------------------------------------------------------------------------
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 -79.7148 2 -79.7200 3 -79.7267 4 -79.7492 5 -93.1528
6 -93.1578 7 -93.1672 8 -93.1603 9 -39.6844 10 -39.6532
11 -39.6814 12 -39.6537 13 -39.7144 14 -39.7285 15 -40.4693
16 -39.6961 17 -39.6575 18 -40.4726
E-fermi : -5.7187 XC(G=0): -2.5998 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3275 2.00000
2 -23.8190 2.00000
3 -23.7765 2.00000
4 -23.2541 2.00000
5 -14.3056 2.00000
6 -13.1654 2.00000
7 -12.9928 2.00000
8 -11.0939 2.00000
9 -10.2729 2.00000
10 -9.6146 2.00000
11 -9.3942 2.00000
12 -9.1904 2.00000
13 -9.1728 2.00000
14 -9.0735 2.00000
15 -8.7686 2.00000
16 -8.5796 2.00000
17 -8.1504 2.00000
18 -7.6758 2.00000
19 -7.5774 2.00000
20 -7.2295 2.00000
21 -7.0068 2.00000
22 -6.8867 2.00000
23 -6.1776 2.00552
24 -6.1714 2.00623
25 -5.8809 1.98565
26 0.1751 0.00000
27 0.4016 0.00000
28 0.5108 0.00000
29 0.5617 0.00000
30 0.7281 0.00000
31 1.2959 0.00000
32 1.3877 0.00000
33 1.4956 0.00000
34 1.6367 0.00000
35 1.6616 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3280 2.00000
2 -23.8195 2.00000
3 -23.7769 2.00000
4 -23.2546 2.00000
5 -14.3059 2.00000
6 -13.1658 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.686 -16.770 -0.031 -0.020 -0.000 0.040 0.025 0.000
-16.770 20.578 0.040 0.026 0.000 -0.051 -0.032 -0.000
-0.031 0.040 -10.246 0.011 -0.038 12.656 -0.015 0.051
-0.020 0.026 0.011 -10.252 0.061 -0.015 12.665 -0.082
-0.000 0.000 -0.038 0.061 -10.360 0.051 -0.082 12.808
0.040 -0.051 12.656 -0.015 0.051 -15.553 0.020 -0.068
0.025 -0.032 -0.015 12.665 -0.082 0.020 -15.564 0.110
0.000 -0.000 0.051 -0.082 12.808 -0.068 0.110 -15.757
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.110 0.068 0.000 0.044 0.028 0.000
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0.068 0.065 -0.028 2.289 -0.119 -0.016 0.284 -0.083
0.000 0.000 0.075 -0.119 2.489 0.052 -0.084 0.427
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0.000 0.000 0.052 -0.083 0.427 0.015 -0.023 0.082
------------------------ 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 228.06551 1160.96207 -319.50621 -20.89524 -45.97944 -729.06627
Hartree 901.89968 1626.02254 508.68929 -24.45840 -34.61883 -474.50534
E(xc) -204.48112 -204.02230 -204.86352 0.11096 -0.00896 -0.61580
Local -1705.92454 -3345.90656 -780.04478 49.47486 80.55866 1180.27351
n-local 14.50152 14.28423 15.22920 -0.84609 0.06932 0.97969
augment 7.57277 7.02427 7.97266 -0.01200 0.01506 0.75589
Kinetic 747.58021 731.56395 761.89254 -3.43543 0.19151 22.21159
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2529161 -2.5387480 -3.0977528 -0.0613388 0.2273283 0.0332577
in kB -5.2117485 -4.0675245 -4.9631494 -0.0982756 0.3642203 0.0532847
external PRESSURE = -4.7474741 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
-----------------------------------------------------------------------------------------------
-.291E+02 0.176E+03 0.633E+02 0.290E+02 -.189E+03 -.715E+02 0.785E-01 0.129E+02 0.825E+01 -.169E-04 -.103E-02 -.572E-03
-.157E+03 -.514E+02 0.142E+03 0.167E+03 0.546E+02 -.157E+03 -.104E+02 -.326E+01 0.153E+02 0.769E-05 0.130E-03 -.482E-03
0.931E+02 0.648E+02 -.195E+03 -.934E+02 -.721E+02 0.217E+03 0.291E+00 0.730E+01 -.216E+02 0.135E-03 -.364E-04 0.694E-03
0.886E+02 -.146E+03 0.235E+02 -.100E+03 0.152E+03 -.326E+02 0.117E+02 -.584E+01 0.902E+01 -.103E-03 0.250E-03 0.537E-04
0.113E+03 0.141E+03 -.664E+01 -.115E+03 -.144E+03 0.639E+01 0.261E+01 0.233E+01 0.218E+00 0.908E-03 0.899E-04 -.226E-03
-.163E+03 0.879E+02 0.355E+02 0.166E+03 -.897E+02 -.356E+02 -.320E+01 0.177E+01 0.433E-01 -.103E-02 -.113E-03 0.684E-04
0.101E+03 -.981E+02 -.132E+03 -.102E+03 0.999E+02 0.134E+03 0.161E+01 -.173E+01 -.235E+01 0.292E-03 0.376E-05 -.154E-03
-.642E+02 -.158E+03 0.647E+02 0.654E+02 0.161E+03 -.655E+02 -.130E+01 -.329E+01 0.970E+00 -.245E-03 -.309E-03 0.128E-03
0.943E+01 0.424E+02 -.279E+02 -.942E+01 -.451E+02 0.296E+02 -.160E-01 0.267E+01 -.178E+01 0.306E-04 -.119E-03 0.296E-04
0.442E+02 0.149E+02 0.291E+02 -.465E+02 -.149E+02 -.312E+02 0.236E+01 -.877E-02 0.209E+01 0.615E-05 -.301E-04 -.359E-04
-.283E+02 0.269E+02 0.396E+02 0.295E+02 -.284E+02 -.422E+02 -.110E+01 0.151E+01 0.263E+01 -.297E-04 -.838E-04 -.105E-03
-.436E+02 0.121E+02 -.294E+02 0.456E+02 -.123E+02 0.318E+02 -.203E+01 0.214E+00 -.239E+01 0.130E-05 0.501E-05 0.926E-04
0.498E+02 -.191E+02 -.955E+01 -.529E+02 0.199E+02 0.930E+01 0.309E+01 -.811E+00 0.248E+00 -.384E-04 0.299E-04 0.822E-04
-.816E+01 -.244E+02 -.483E+02 0.953E+01 0.257E+02 0.510E+02 -.136E+01 -.121E+01 -.264E+01 0.351E-04 0.727E-04 0.728E-04
-.228E+01 -.175E+02 0.243E+01 0.530E+01 0.216E+02 -.137E+01 -.294E+01 -.404E+01 -.103E+01 0.968E-04 0.198E-04 0.440E-04
0.561E+01 -.302E+02 0.445E+02 -.656E+01 0.317E+02 -.473E+02 0.955E+00 -.147E+01 0.272E+01 0.149E-04 0.602E-04 -.628E-04
-.353E+02 -.367E+02 -.169E+02 0.373E+02 0.385E+02 0.186E+02 -.199E+01 -.182E+01 -.164E+01 -.631E-04 0.398E-04 0.238E-04
0.248E+02 0.563E+01 0.119E+02 -.278E+02 -.981E+01 -.129E+02 0.295E+01 0.406E+01 0.103E+01 0.939E-04 0.898E-05 0.419E-04
-----------------------------------------------------------------------------------------------
-.136E+01 -.927E+01 -.911E+01 -.675E-13 -.391E-13 -.165E-12 0.139E+01 0.929E+01 0.912E+01 0.893E-04 -.101E-02 -.308E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71054 2.28092 4.93012 -0.026413 0.014777 0.033391
5.88937 4.58325 4.11382 -0.018181 -0.075656 0.028600
3.14091 3.47926 6.80482 0.033160 0.006671 -0.052675
3.76966 5.69196 5.38859 0.044785 -0.001509 -0.001198
3.29989 2.20915 5.76813 0.033654 -0.103409 -0.037368
6.12160 3.00074 4.50087 -0.035806 0.004127 -0.009079
3.00588 5.11804 6.72676 0.047523 0.075222 -0.071129
5.12238 5.98362 4.49706 -0.043890 0.021193 0.119976
3.30626 0.97071 6.58842 -0.010573 0.010442 0.001605
2.18259 2.21886 4.78039 0.018114 0.003158 0.027214
6.63129 2.30827 3.29317 0.016567 -0.002810 -0.030421
7.08221 2.90467 5.63789 -0.021887 0.031425 -0.011891
1.57442 5.49302 6.61284 -0.045170 0.010798 -0.003557
3.63453 5.67895 7.94853 0.020033 0.010312 0.055784
3.15508 8.95228 4.67240 0.083662 0.143503 0.030806
4.68903 6.65161 3.24790 0.009007 -0.024160 -0.071028
6.05975 6.83909 5.27696 -0.006555 -0.004141 0.025598
2.72547 8.36077 4.52192 -0.098029 -0.119941 -0.034629
-----------------------------------------------------------------------------------
total drift: 0.025345 0.016270 0.006611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3422226515 eV
energy without entropy= -91.3576760293 energy(sigma->0) = -91.34737378
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.980 0.004 4.217
2 1.236 2.974 0.005 4.214
3 1.239 2.966 0.006 4.211
4 1.234 2.977 0.005 4.215
5 0.672 0.955 0.305 1.932
6 0.671 0.954 0.307 1.931
7 0.674 0.958 0.305 1.937
8 0.672 0.955 0.306 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
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): 154.624
User time (sec): 153.784
System time (sec): 0.840
Elapsed time (sec): 154.953
Maximum memory used (kb): 888644.
Average memory used (kb): N/A
Minor page faults: 151724
Major page faults: 0
Voluntary context switches: 4470