./iterations/neb0_image07_iter197_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:41:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.234 0.496- 6 1.64 5 1.64
2 0.599 0.463 0.422- 6 1.64 8 1.65
3 0.306 0.349 0.679- 7 1.64 5 1.65
4 0.352 0.546 0.504- 8 1.64 7 1.66
5 0.333 0.219 0.580- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.302 0.451- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.291 0.510 0.653- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.495 0.590 0.436- 16 1.49 17 1.49 4 1.64 2 1.65
9 0.345 0.099 0.667- 5 1.48
10 0.222 0.209 0.482- 5 1.49
11 0.662 0.235 0.327- 6 1.49
12 0.713 0.288 0.563- 6 1.49
13 0.147 0.550 0.652- 7 1.49
14 0.368 0.581 0.760- 7 1.49
15 0.345 0.912 0.500- 18 0.76
16 0.468 0.640 0.298- 8 1.49
17 0.559 0.692 0.524- 8 1.49
18 0.315 0.854 0.538- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473265430 0.233637870 0.495533890
0.598515860 0.462900450 0.421840810
0.306444770 0.348916440 0.678579950
0.352469820 0.546138190 0.503996050
0.333318860 0.218583170 0.580353080
0.615538070 0.301959800 0.451248820
0.290836140 0.510363200 0.653376170
0.495351280 0.590338650 0.435646270
0.344831660 0.098734430 0.666715960
0.221539930 0.209277680 0.482109580
0.662171490 0.235155690 0.326830090
0.713104070 0.287593360 0.562550040
0.147338350 0.549795660 0.652400520
0.368360380 0.581110610 0.759636700
0.344671280 0.912197300 0.500107890
0.468390290 0.639784790 0.297738710
0.558502890 0.692377510 0.524250840
0.315435370 0.853653020 0.538142420
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)
0.47326543 0.23363787 0.49553389
0.59851586 0.46290045 0.42184081
0.30644477 0.34891644 0.67857995
0.35246982 0.54613819 0.50399605
0.33331886 0.21858317 0.58035308
0.61553807 0.30195980 0.45124882
0.29083614 0.51036320 0.65337617
0.49535128 0.59033865 0.43564627
0.34483166 0.09873443 0.66671596
0.22153993 0.20927768 0.48210958
0.66217149 0.23515569 0.32683009
0.71310407 0.28759336 0.56255004
0.14733835 0.54979566 0.65240052
0.36836038 0.58111061 0.75963670
0.34467128 0.91219730 0.50010789
0.46839029 0.63978479 0.29773871
0.55850289 0.69237751 0.52425084
0.31543537 0.85365302 0.53814242
position of ions in cartesian coordinates (Angst):
4.73265430 2.33637870 4.95533890
5.98515860 4.62900450 4.21840810
3.06444770 3.48916440 6.78579950
3.52469820 5.46138190 5.03996050
3.33318860 2.18583170 5.80353080
6.15538070 3.01959800 4.51248820
2.90836140 5.10363200 6.53376170
4.95351280 5.90338650 4.35646270
3.44831660 0.98734430 6.66715960
2.21539930 2.09277680 4.82109580
6.62171490 2.35155690 3.26830090
7.13104070 2.87593360 5.62550040
1.47338350 5.49795660 6.52400520
3.68360380 5.81110610 7.59636700
3.44671280 9.12197300 5.00107890
4.68390290 6.39784790 2.97738710
5.58502890 6.92377510 5.24250840
3.15435370 8.53653020 5.38142420
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3709943E+03 (-0.1432109E+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 = 1101.42303762
-Hartree energ DENC = -2893.29491862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14097968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00142375
eigenvalues EBANDS = -269.99820911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.99428382 eV
energy without entropy = 370.99570757 energy(sigma->0) = 370.99475841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3675254E+03 (-0.3551675E+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 = 1101.42303762
-Hartree energ DENC = -2893.29491862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14097968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00932291
eigenvalues EBANDS = -637.53438480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46885479 eV
energy without entropy = 3.45953188 energy(sigma->0) = 3.46574715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9988674E+02 (-0.9957763E+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 = 1101.42303762
-Hartree energ DENC = -2893.29491862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14097968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01526094
eigenvalues EBANDS = -737.42706140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.41788378 eV
energy without entropy = -96.43314472 energy(sigma->0) = -96.42297076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4640994E+01 (-0.4628351E+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 = 1101.42303762
-Hartree energ DENC = -2893.29491862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14097968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01904528
eigenvalues EBANDS = -742.07183944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05887748 eV
energy without entropy = -101.07792276 energy(sigma->0) = -101.06522591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9429058E-01 (-0.9423657E-01)
number of electron 49.9999964 magnetization
augmentation part 2.6911981 magnetization
Broyden mixing:
rms(total) = 0.22607E+01 rms(broyden)= 0.22598E+01
rms(prec ) = 0.27621E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -2893.29491862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14097968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01872243
eigenvalues EBANDS = -742.16580717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15316806 eV
energy without entropy = -101.17189049 energy(sigma->0) = -101.15940887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8589517E+01 (-0.3066137E+01)
number of electron 49.9999971 magnetization
augmentation part 2.1235918 magnetization
Broyden mixing:
rms(total) = 0.11834E+01 rms(broyden)= 0.11831E+01
rms(prec ) = 0.13150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -2994.61555939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93630741
PAW double counting = 3147.87986952 -3086.25410840
entropy T*S EENTRO = 0.01886533
eigenvalues EBANDS = -637.58721420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56365093 eV
energy without entropy = -92.58251625 energy(sigma->0) = -92.56993937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8413575E+00 (-0.1730919E+00)
number of electron 49.9999972 magnetization
augmentation part 2.0375002 magnetization
Broyden mixing:
rms(total) = 0.47919E+00 rms(broyden)= 0.47913E+00
rms(prec ) = 0.58253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1172 1.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3020.94174627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09143926
PAW double counting = 4849.12444663 -4787.61876715
entropy T*S EENTRO = 0.01672647
eigenvalues EBANDS = -612.45258120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72229344 eV
energy without entropy = -91.73901991 energy(sigma->0) = -91.72786893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3701633E+00 (-0.5347061E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0575040 magnetization
Broyden mixing:
rms(total) = 0.16226E+00 rms(broyden)= 0.16225E+00
rms(prec ) = 0.22119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1950 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3036.38681759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37200633
PAW double counting = 5612.82105202 -5551.32310520
entropy T*S EENTRO = 0.01464026
eigenvalues EBANDS = -597.90809475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35213010 eV
energy without entropy = -91.36677036 energy(sigma->0) = -91.35701019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8112286E-01 (-0.1295953E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0592579 magnetization
Broyden mixing:
rms(total) = 0.41904E-01 rms(broyden)= 0.41884E-01
rms(prec ) = 0.84633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
2.4325 1.0968 1.0968 1.6465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3052.12412151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36893728
PAW double counting = 5911.16657469 -5849.72333562
entropy T*S EENTRO = 0.01407094
eigenvalues EBANDS = -583.03132184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27100724 eV
energy without entropy = -91.28507819 energy(sigma->0) = -91.27569756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8602303E-02 (-0.4136777E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0491797 magnetization
Broyden mixing:
rms(total) = 0.29248E-01 rms(broyden)= 0.29237E-01
rms(prec ) = 0.52584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
2.4940 2.4940 0.9570 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3061.71840272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74481966
PAW double counting = 5925.83881711 -5864.40919443
entropy T*S EENTRO = 0.01435321
eigenvalues EBANDS = -573.79098659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26240494 eV
energy without entropy = -91.27675815 energy(sigma->0) = -91.26718935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4351084E-02 (-0.1191505E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0559158 magnetization
Broyden mixing:
rms(total) = 0.14386E-01 rms(broyden)= 0.14378E-01
rms(prec ) = 0.29748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6188
2.7394 1.9924 1.6797 0.9638 1.1687 1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3063.30626626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66523964
PAW double counting = 5844.68797031 -5783.21319262
entropy T*S EENTRO = 0.01453857
eigenvalues EBANDS = -572.17323449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26675603 eV
energy without entropy = -91.28129459 energy(sigma->0) = -91.27160222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2709780E-02 (-0.2413928E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0551684 magnetization
Broyden mixing:
rms(total) = 0.90311E-02 rms(broyden)= 0.90304E-02
rms(prec ) = 0.18715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7912
3.6421 2.5412 2.0728 1.1519 1.1519 0.9602 1.0187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3066.07630362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76623216
PAW double counting = 5867.54851120 -5806.07427281
entropy T*S EENTRO = 0.01437042
eigenvalues EBANDS = -569.50619198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26946581 eV
energy without entropy = -91.28383622 energy(sigma->0) = -91.27425595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3966420E-02 (-0.1689011E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0542395 magnetization
Broyden mixing:
rms(total) = 0.54611E-02 rms(broyden)= 0.54587E-02
rms(prec ) = 0.98351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7221
3.6715 2.3026 2.3026 0.9383 1.1336 1.1336 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3067.89466440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77869133
PAW double counting = 5861.53757863 -5800.05812905
entropy T*S EENTRO = 0.01433585
eigenvalues EBANDS = -567.70943340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27343223 eV
energy without entropy = -91.28776808 energy(sigma->0) = -91.27821084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.2603716E-02 (-0.6704160E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0549270 magnetization
Broyden mixing:
rms(total) = 0.40221E-02 rms(broyden)= 0.40202E-02
rms(prec ) = 0.69041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8377
4.9877 2.4556 2.4556 0.9149 1.0295 1.2096 1.2096 1.1383 1.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3068.21363268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77741207
PAW double counting = 5863.87329867 -5802.39469180
entropy T*S EENTRO = 0.01458543
eigenvalues EBANDS = -567.39119646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27603594 eV
energy without entropy = -91.29062137 energy(sigma->0) = -91.28089775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1940832E-02 (-0.4184454E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0537015 magnetization
Broyden mixing:
rms(total) = 0.33333E-02 rms(broyden)= 0.33316E-02
rms(prec ) = 0.49640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8704
5.8050 2.7427 2.1491 1.9617 1.1273 1.1273 0.9327 0.9327 0.9630 0.9630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3068.67285004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78838866
PAW double counting = 5870.40968944 -5808.93509905
entropy T*S EENTRO = 0.01458275
eigenvalues EBANDS = -566.94087735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27797677 eV
energy without entropy = -91.29255953 energy(sigma->0) = -91.28283769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1057035E-02 (-0.1337860E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0537783 magnetization
Broyden mixing:
rms(total) = 0.15628E-02 rms(broyden)= 0.15621E-02
rms(prec ) = 0.26207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9979
6.8057 3.1276 2.5261 1.9923 1.1715 1.1715 1.1683 0.9633 0.9633 1.0438
1.0438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3068.63178995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77956922
PAW double counting = 5867.31089806 -5805.83534503
entropy T*S EENTRO = 0.01453264
eigenvalues EBANDS = -566.97508756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27903381 eV
energy without entropy = -91.29356645 energy(sigma->0) = -91.28387802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8705949E-03 (-0.1533224E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0542577 magnetization
Broyden mixing:
rms(total) = 0.15506E-02 rms(broyden)= 0.15497E-02
rms(prec ) = 0.20617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
7.0642 3.4614 2.5769 2.1173 1.6446 1.0464 1.0464 1.1473 1.1473 0.9546
0.9546 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3068.57724876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77543606
PAW double counting = 5866.03415082 -5804.55711435
entropy T*S EENTRO = 0.01448767
eigenvalues EBANDS = -567.02780466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27990441 eV
energy without entropy = -91.29439208 energy(sigma->0) = -91.28473363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2451334E-03 (-0.3637029E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0540599 magnetization
Broyden mixing:
rms(total) = 0.65009E-03 rms(broyden)= 0.64970E-03
rms(prec ) = 0.83737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9487
7.1225 3.5848 2.4488 2.4488 1.6445 1.0837 1.0837 1.1303 1.1303 1.0307
1.0307 0.9276 0.6671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3068.57577703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77534520
PAW double counting = 5865.51563806 -5804.03868319
entropy T*S EENTRO = 0.01454042
eigenvalues EBANDS = -567.02940182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28014954 eV
energy without entropy = -91.29468996 energy(sigma->0) = -91.28499634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6787957E-04 (-0.1921409E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0540371 magnetization
Broyden mixing:
rms(total) = 0.57336E-03 rms(broyden)= 0.57301E-03
rms(prec ) = 0.75079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9535
7.4567 3.9867 2.5572 2.3280 1.7040 1.0573 1.0573 0.9285 0.9656 0.9656
1.1128 1.1128 1.0583 1.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3068.56111071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77450932
PAW double counting = 5865.18911159 -5803.71199159
entropy T*S EENTRO = 0.01455420
eigenvalues EBANDS = -567.04347904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28021742 eV
energy without entropy = -91.29477161 energy(sigma->0) = -91.28506882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.4363536E-04 (-0.3992117E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0540204 magnetization
Broyden mixing:
rms(total) = 0.28597E-03 rms(broyden)= 0.28589E-03
rms(prec ) = 0.39739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9892
7.6847 4.5544 2.6579 2.5244 1.9868 1.1152 1.1152 1.1468 1.1468 1.0177
1.0177 1.0384 1.0384 0.9548 0.8388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3068.55891833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77473446
PAW double counting = 5865.66115826 -5804.18414901
entropy T*S EENTRO = 0.01453763
eigenvalues EBANDS = -567.04581289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28026105 eV
energy without entropy = -91.29479868 energy(sigma->0) = -91.28510693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.3170661E-04 (-0.7465985E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0540397 magnetization
Broyden mixing:
rms(total) = 0.27443E-03 rms(broyden)= 0.27407E-03
rms(prec ) = 0.35704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9506
7.7526 4.6767 2.7551 2.5157 1.9288 1.0702 1.0702 1.1449 1.1449 1.1583
1.1583 1.1995 0.9767 0.9767 0.9225 0.7590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3068.55671010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77483267
PAW double counting = 5865.71734716 -5804.24030649
entropy T*S EENTRO = 0.01452271
eigenvalues EBANDS = -567.04816754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28029276 eV
energy without entropy = -91.29481547 energy(sigma->0) = -91.28513366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8085897E-05 (-0.1654850E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0540397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.42303762
-Hartree energ DENC = -3068.56053305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77506238
PAW double counting = 5865.83434981 -5804.35745921
entropy T*S EENTRO = 0.01453638
eigenvalues EBANDS = -567.04444597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28030085 eV
energy without entropy = -91.29483722 energy(sigma->0) = -91.28514630
--------------------------------------------------------------------------------------------------------
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 -79.7261 2 -79.6753 3 -79.7074 4 -79.7622 5 -93.1608
6 -93.1403 7 -93.2005 8 -93.1387 9 -39.7161 10 -39.6503
11 -39.6830 12 -39.6165 13 -39.7744 14 -39.7630 15 -40.5384
16 -39.6847 17 -39.6434 18 -40.5315
E-fermi : -5.7017 XC(G=0): -2.5770 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.689 -16.773 -0.026 -0.020 -0.002 0.033 0.025 0.002
-16.773 20.582 0.033 0.025 0.002 -0.042 -0.031 -0.003
-0.026 0.033 -10.247 0.013 -0.040 12.657 -0.018 0.053
-0.020 0.025 0.013 -10.256 0.063 -0.018 12.669 -0.084
-0.002 0.002 -0.040 0.063 -10.361 0.053 -0.084 12.810
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0.025 -0.031 -0.018 12.669 -0.084 0.023 -15.570 0.112
0.002 -0.003 0.053 -0.084 12.810 -0.072 0.112 -15.760
total augmentation occupancy for first ion, spin component: 1
3.023 0.581 0.092 0.066 0.006 0.037 0.027 0.002
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0.092 0.085 2.253 -0.033 0.080 0.269 -0.019 0.055
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0.006 0.005 0.080 -0.120 2.492 0.055 -0.085 0.427
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0.002 0.001 0.055 -0.085 0.427 0.016 -0.024 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 334.75388 1129.20525 -362.53819 -65.50196 -134.18348 -700.29666
Hartree 987.68751 1606.08906 474.78364 -49.90504 -88.19410 -454.13911
E(xc) -204.39711 -204.00152 -204.77540 0.05575 -0.16815 -0.62734
Local -1897.11450 -3296.42824 -702.64783 117.13299 215.79322 1130.58952
n-local 14.91500 14.90100 15.53966 -1.01430 0.77714 0.86344
augment 7.39326 6.99159 7.89515 0.08023 0.09025 0.75963
Kinetic 746.12167 733.62446 760.55489 -0.82209 5.68713 22.85943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1072417 -2.0853485 -3.6550161 0.0255849 -0.1979864 0.0089045
in kB -4.9783522 -3.3410981 -5.8559840 0.0409915 -0.3172094 0.0142666
external PRESSURE = -4.7251448 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.174E+03 0.593E+02 0.347E+02 -.185E+03 -.673E+02 0.662E+00 0.107E+02 0.800E+01 -.163E-03 -.690E-03 -.252E-03
-.187E+03 -.684E+02 0.105E+03 0.204E+03 0.749E+02 -.113E+03 -.167E+02 -.657E+01 0.842E+01 0.422E-03 0.989E-04 -.361E-03
0.978E+02 0.599E+02 -.210E+03 -.995E+02 -.668E+02 0.233E+03 0.173E+01 0.676E+01 -.232E+02 0.404E-04 0.241E-04 -.881E-04
0.128E+03 -.120E+03 0.815E+02 -.144E+03 0.119E+03 -.966E+02 0.160E+02 0.155E+01 0.152E+02 -.411E-03 0.939E-04 -.684E-04
0.102E+03 0.149E+03 -.161E+02 -.105E+03 -.152E+03 0.159E+02 0.248E+01 0.286E+01 0.972E-01 0.274E-03 -.227E-03 -.192E-03
-.163E+03 0.915E+02 0.394E+02 0.167E+03 -.930E+02 -.393E+02 -.312E+01 0.156E+01 -.129E+00 -.239E-03 -.220E-04 -.793E-04
0.999E+02 -.113E+03 -.127E+03 -.101E+03 0.114E+03 0.129E+03 0.913E+00 -.160E+01 -.192E+01 0.235E-04 0.292E-03 -.781E-04
-.504E+02 -.162E+03 0.761E+02 0.511E+02 0.165E+03 -.766E+02 -.477E+00 -.302E+01 0.347E+00 -.662E-04 -.190E-04 -.208E-04
0.556E+01 0.415E+02 -.306E+02 -.534E+01 -.441E+02 0.325E+02 -.263E+00 0.263E+01 -.188E+01 0.104E-04 -.131E-03 0.252E-04
0.438E+02 0.192E+02 0.285E+02 -.461E+02 -.194E+02 -.306E+02 0.236E+01 0.185E+00 0.208E+01 -.365E-04 -.303E-04 -.422E-04
-.272E+02 0.265E+02 0.407E+02 0.282E+02 -.279E+02 -.434E+02 -.100E+01 0.143E+01 0.268E+01 0.404E-04 -.904E-04 -.131E-03
-.435E+02 0.132E+02 -.291E+02 0.456E+02 -.136E+02 0.315E+02 -.208E+01 0.292E+00 -.238E+01 0.745E-04 -.140E-04 0.867E-04
0.490E+02 -.200E+02 -.117E+02 -.521E+02 0.209E+02 0.117E+02 0.308E+01 -.848E+00 0.314E-01 -.539E-04 0.375E-04 0.512E-04
-.114E+02 -.291E+02 -.456E+02 0.130E+02 0.306E+02 0.478E+02 -.163E+01 -.148E+01 -.225E+01 0.242E-04 0.103E-03 0.794E-04
-.108E+01 -.127E+02 0.139E+02 0.292E+01 0.163E+02 -.163E+02 -.192E+01 -.384E+01 0.249E+01 0.779E-04 0.244E-04 0.840E-05
0.330E+01 -.270E+02 0.481E+02 -.391E+01 0.281E+02 -.510E+02 0.564E+00 -.104E+01 0.296E+01 0.594E-05 0.892E-04 -.124E-03
-.277E+02 -.410E+02 -.183E+02 0.290E+02 0.432E+02 0.201E+02 -.133E+01 -.215E+01 -.188E+01 -.195E-04 0.131E-03 0.423E-04
0.167E+02 0.651E+01 -.106E+02 -.186E+02 -.102E+02 0.129E+02 0.193E+01 0.382E+01 -.250E+01 0.569E-04 -.685E-05 0.482E-04
-----------------------------------------------------------------------------------------------
-.122E+01 -.112E+02 -.616E+01 -.711E-14 -.156E-12 0.817E-13 0.122E+01 0.112E+02 0.614E+01 0.609E-04 -.336E-03 -.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73265 2.33638 4.95534 -0.074111 -0.044536 0.019931
5.98516 4.62900 4.21841 -0.137621 -0.055793 0.035834
3.06445 3.48916 6.78580 0.047053 -0.213022 -0.019954
3.52470 5.46138 5.03996 -0.138953 0.054116 0.144749
3.33319 2.18583 5.80353 0.053835 0.087630 -0.027865
6.15538 3.01960 4.51249 0.021725 0.043758 0.043843
2.90836 5.10363 6.53376 0.036591 0.172691 -0.133426
4.95351 5.90339 4.35646 0.206261 0.095558 -0.129883
3.44832 0.98734 6.66716 -0.045792 0.030168 0.060909
2.21540 2.09278 4.82110 0.036566 -0.070728 0.023975
6.62171 2.35156 3.26830 -0.019658 0.017715 0.020744
7.13104 2.87593 5.62550 0.045934 -0.054821 0.011762
1.47338 5.49796 6.52401 0.035995 -0.038667 0.026908
3.68360 5.81111 7.59637 -0.056484 -0.013328 -0.051999
3.44671 9.12197 5.00108 -0.080047 -0.202204 0.083599
4.68390 6.39785 2.97739 -0.041470 0.043288 0.116367
5.58503 6.92378 5.24251 0.047130 -0.004990 -0.095033
3.15435 8.53653 5.38142 0.063046 0.153166 -0.130463
-----------------------------------------------------------------------------------
total drift: -0.003311 0.005547 -0.020576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2803008461 eV
energy without entropy= -91.2948372227 energy(sigma->0) = -91.28514630
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.982 0.004 4.219
2 1.237 2.972 0.005 4.214
3 1.240 2.964 0.006 4.210
4 1.239 2.965 0.005 4.210
5 0.673 0.952 0.302 1.927
6 0.671 0.954 0.308 1.934
7 0.675 0.957 0.301 1.933
8 0.674 0.955 0.305 1.934
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.71 1.24 26.11
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.838
User time (sec): 159.018
System time (sec): 0.820
Elapsed time (sec): 160.016
Maximum memory used (kb): 887276.
Average memory used (kb): N/A
Minor page faults: 177578
Major page faults: 0
Voluntary context switches: 2648