./iterations/neb0_image07_iter20_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 2024.09.29 21:23:44
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 0.470 0.224 0.485- 5 1.65 6 1.65
2 0.554 0.463 0.392- 6 1.66 8 1.67
3 0.331 0.362 0.672- 7 1.64 5 1.65
4 0.361 0.602 0.549- 7 1.69 8 1.73
5 0.333 0.228 0.577- 9 1.49 10 1.50 3 1.65 1 1.65
6 0.602 0.311 0.440- 11 1.50 12 1.50 1 1.65 2 1.66
7 0.291 0.521 0.680- 14 1.54 13 1.55 3 1.64 4 1.69
8 0.497 0.611 0.442- 17 1.49 16 1.55 2 1.67 4 1.73
9 0.333 0.109 0.667- 5 1.49
10 0.215 0.228 0.482- 5 1.50
11 0.665 0.236 0.327- 6 1.50
12 0.697 0.323 0.556- 6 1.50
13 0.137 0.519 0.695- 7 1.55
14 0.343 0.559 0.820- 7 1.54
15 0.338 0.814 0.418- 18 0.74
16 0.521 0.683 0.307- 8 1.55
17 0.596 0.677 0.532- 8 1.49
18 0.327 0.803 0.491- 15 0.74
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)
0.469727310 0.224015610 0.485247670
0.554279460 0.462522940 0.391868130
0.330620160 0.361806930 0.672157180
0.360616140 0.602213440 0.548834100
0.332503390 0.227891400 0.576510650
0.602405560 0.310795590 0.439767830
0.291416340 0.520948460 0.679865430
0.496819020 0.611353220 0.442381180
0.333136160 0.109460200 0.667331040
0.215337560 0.228001820 0.482268210
0.665477550 0.235545790 0.326513980
0.697226650 0.323349130 0.555522440
0.136692950 0.518931960 0.694944960
0.342732030 0.558563520 0.820136260
0.337888300 0.814400670 0.417938080
0.520561800 0.682613100 0.306664240
0.596112650 0.676737760 0.532397250
0.326533110 0.803366430 0.490709390
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)
0.46972731 0.22401561 0.48524767
0.55427946 0.46252294 0.39186813
0.33062016 0.36180693 0.67215718
0.36061614 0.60221344 0.54883410
0.33250339 0.22789140 0.57651065
0.60240556 0.31079559 0.43976783
0.29141634 0.52094846 0.67986543
0.49681902 0.61135322 0.44238118
0.33313616 0.10946020 0.66733104
0.21533756 0.22800182 0.48226821
0.66547755 0.23554579 0.32651398
0.69722665 0.32334913 0.55552244
0.13669295 0.51893196 0.69494496
0.34273203 0.55856352 0.82013626
0.33788830 0.81440067 0.41793808
0.52056180 0.68261310 0.30666424
0.59611265 0.67673776 0.53239725
0.32653311 0.80336643 0.49070939
position of ions in cartesian coordinates (Angst):
4.69727310 2.24015610 4.85247670
5.54279460 4.62522940 3.91868130
3.30620160 3.61806930 6.72157180
3.60616140 6.02213440 5.48834100
3.32503390 2.27891400 5.76510650
6.02405560 3.10795590 4.39767830
2.91416340 5.20948460 6.79865430
4.96819020 6.11353220 4.42381180
3.33136160 1.09460200 6.67331040
2.15337560 2.28001820 4.82268210
6.65477550 2.35545790 3.26513980
6.97226650 3.23349130 5.55522440
1.36692950 5.18931960 6.94944960
3.42732030 5.58563520 8.20136260
3.37888300 8.14400670 4.17938080
5.20561800 6.82613100 3.06664240
5.96112650 6.76737760 5.32397250
3.26533110 8.03366430 4.90709390
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1339
Maximum index for augmentation-charges 4058 (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) : 0.3661281E+03 (-0.1426782E+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 = 1040.48956291
-Hartree energ DENC = -2841.72587077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75264030
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00679464
eigenvalues EBANDS = -265.10628865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.12806714 eV
energy without entropy = 366.13486178 energy(sigma->0) = 366.13033202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3640535E+03 (-0.3521811E+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 = 1040.48956291
-Hartree energ DENC = -2841.72587077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75264030
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00155616
eigenvalues EBANDS = -629.16816576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.07454083 eV
energy without entropy = 2.07298467 energy(sigma->0) = 2.07402211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9777865E+02 (-0.9742879E+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 = 1040.48956291
-Hartree energ DENC = -2841.72587077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75264030
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01345511
eigenvalues EBANDS = -726.95871604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70411050 eV
energy without entropy = -95.71756561 energy(sigma->0) = -95.70859554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4198774E+01 (-0.4185603E+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 = 1040.48956291
-Hartree energ DENC = -2841.72587077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75264030
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01485819
eigenvalues EBANDS = -731.15889340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90288478 eV
energy without entropy = -99.91774296 energy(sigma->0) = -99.90783751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8292087E-01 (-0.8288722E-01)
number of electron 50.0000048 magnetization
augmentation part 2.6886464 magnetization
Broyden mixing:
rms(total) = 0.21924E+01 rms(broyden)= 0.21915E+01
rms(prec ) = 0.27050E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -2841.72587077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75264030
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01470291
eigenvalues EBANDS = -731.24165899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98580565 eV
energy without entropy = -100.00050856 energy(sigma->0) = -99.99070662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8520363E+01 (-0.3094022E+01)
number of electron 50.0000039 magnetization
augmentation part 2.1063541 magnetization
Broyden mixing:
rms(total) = 0.11427E+01 rms(broyden)= 0.11423E+01
rms(prec ) = 0.12746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -2941.73708538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.42998545
PAW double counting = 3034.89746541 -2973.19705376
entropy T*S EENTRO = 0.01403049
eigenvalues EBANDS = -627.99749934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.46544301 eV
energy without entropy = -91.47947350 energy(sigma->0) = -91.47011984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7980522E+00 (-0.1659323E+00)
number of electron 50.0000038 magnetization
augmentation part 2.0234680 magnetization
Broyden mixing:
rms(total) = 0.47499E+00 rms(broyden)= 0.47493E+00
rms(prec ) = 0.58074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
1.1132 1.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -2964.92998707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.35954612
PAW double counting = 4529.11729035 -4467.47640556
entropy T*S EENTRO = 0.01473756
eigenvalues EBANDS = -605.87728632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66739082 eV
energy without entropy = -90.68212838 energy(sigma->0) = -90.67230334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3640659E+00 (-0.6058374E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0449613 magnetization
Broyden mixing:
rms(total) = 0.16737E+00 rms(broyden)= 0.16735E+00
rms(prec ) = 0.22755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
2.1368 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -2979.86283003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.59279129
PAW double counting = 5190.89847279 -5129.24388442
entropy T*S EENTRO = 0.01409586
eigenvalues EBANDS = -591.82668448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30332488 eV
energy without entropy = -90.31742074 energy(sigma->0) = -90.30802350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8410464E-01 (-0.1278128E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0427829 magnetization
Broyden mixing:
rms(total) = 0.46165E-01 rms(broyden)= 0.46143E-01
rms(prec ) = 0.87788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.3858 1.0613 1.0613 1.4915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -2995.68743243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57814632
PAW double counting = 5437.79681927 -5376.19888279
entropy T*S EENTRO = 0.01392080
eigenvalues EBANDS = -576.84650550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21922023 eV
energy without entropy = -90.23314103 energy(sigma->0) = -90.22386050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9863112E-02 (-0.2965656E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0364298 magnetization
Broyden mixing:
rms(total) = 0.27729E-01 rms(broyden)= 0.27720E-01
rms(prec ) = 0.54595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
2.4917 2.4917 0.9836 1.1498 1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3003.53220730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90321049
PAW double counting = 5455.96784276 -5394.37898311
entropy T*S EENTRO = 0.01431737
eigenvalues EBANDS = -569.30825144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20935712 eV
energy without entropy = -90.22367449 energy(sigma->0) = -90.21412958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4604231E-02 (-0.1363834E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0440881 magnetization
Broyden mixing:
rms(total) = 0.20360E-01 rms(broyden)= 0.20350E-01
rms(prec ) = 0.34952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.4123 2.3930 0.9871 0.9871 1.1028 1.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3006.62627240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88576566
PAW double counting = 5375.17994869 -5313.55163804
entropy T*S EENTRO = 0.01492452
eigenvalues EBANDS = -566.24140389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21396135 eV
energy without entropy = -90.22888587 energy(sigma->0) = -90.21893619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.6036316E-03 (-0.3380504E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0397190 magnetization
Broyden mixing:
rms(total) = 0.11086E-01 rms(broyden)= 0.11082E-01
rms(prec ) = 0.24192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
2.7131 2.5300 0.9225 1.3329 1.3329 1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3008.37610264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96991576
PAW double counting = 5400.52421011 -5338.90447790
entropy T*S EENTRO = 0.01471243
eigenvalues EBANDS = -564.56753686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21456499 eV
energy without entropy = -90.22927742 energy(sigma->0) = -90.21946913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 670
total energy-change (2. order) :-0.4836085E-02 (-0.4999580E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0400728 magnetization
Broyden mixing:
rms(total) = 0.10796E-01 rms(broyden)= 0.10787E-01
rms(prec ) = 0.16883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6092
3.3444 2.2430 2.2430 1.1114 1.1114 0.9406 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3010.40868745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99035914
PAW double counting = 5393.81381456 -5332.17897513
entropy T*S EENTRO = 0.01438501
eigenvalues EBANDS = -562.57501130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21940107 eV
energy without entropy = -90.23378608 energy(sigma->0) = -90.22419607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1316412E-02 (-0.8428987E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0390683 magnetization
Broyden mixing:
rms(total) = 0.62573E-02 rms(broyden)= 0.62563E-02
rms(prec ) = 0.10350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6266
3.8582 2.6099 2.1363 1.0127 1.0127 1.1023 1.1023 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3011.28256430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01272963
PAW double counting = 5399.10666694 -5337.47427750
entropy T*S EENTRO = 0.01460990
eigenvalues EBANDS = -561.72259627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22071748 eV
energy without entropy = -90.23532738 energy(sigma->0) = -90.22558745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.2447003E-02 (-0.1113771E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0392200 magnetization
Broyden mixing:
rms(total) = 0.35122E-02 rms(broyden)= 0.35046E-02
rms(prec ) = 0.61013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8012
5.5006 2.7154 2.2112 1.5612 1.0247 1.0247 1.0812 1.0812 0.9059 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3011.64930694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00741405
PAW double counting = 5395.65217224 -5334.02006039
entropy T*S EENTRO = 0.01478437
eigenvalues EBANDS = -561.35288193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22316449 eV
energy without entropy = -90.23794885 energy(sigma->0) = -90.22809261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1908152E-02 (-0.2040285E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0389639 magnetization
Broyden mixing:
rms(total) = 0.26587E-02 rms(broyden)= 0.26584E-02
rms(prec ) = 0.39426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8286
6.0895 2.7285 2.3033 1.9008 1.0238 1.0238 1.0911 1.0911 0.9228 0.9701
0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3011.92799383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00991308
PAW double counting = 5397.91792764 -5336.28677024
entropy T*S EENTRO = 0.01474446
eigenvalues EBANDS = -561.07760785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22507264 eV
energy without entropy = -90.23981710 energy(sigma->0) = -90.22998746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1057923E-02 (-0.1513243E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0391621 magnetization
Broyden mixing:
rms(total) = 0.79750E-03 rms(broyden)= 0.79549E-03
rms(prec ) = 0.16245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9641
6.9483 3.2301 2.6678 1.8173 1.8173 1.0401 1.0401 1.0967 1.0967 0.9459
0.9343 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3011.94451671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00608512
PAW double counting = 5397.17412150 -5335.54309159
entropy T*S EENTRO = 0.01470652
eigenvalues EBANDS = -561.05814951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22613056 eV
energy without entropy = -90.24083709 energy(sigma->0) = -90.23103274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.5742129E-03 (-0.6229229E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0391944 magnetization
Broyden mixing:
rms(total) = 0.92923E-03 rms(broyden)= 0.92888E-03
rms(prec ) = 0.12176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9652
7.2082 3.6805 2.6135 2.1872 1.6460 1.0404 1.0404 1.1134 1.1134 1.0382
1.0382 0.9143 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3011.88749224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00326013
PAW double counting = 5397.83766849 -5336.20669662
entropy T*S EENTRO = 0.01469216
eigenvalues EBANDS = -561.11285079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22670477 eV
energy without entropy = -90.24139693 energy(sigma->0) = -90.23160216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1137275E-03 (-0.6686236E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0392185 magnetization
Broyden mixing:
rms(total) = 0.55898E-03 rms(broyden)= 0.55894E-03
rms(prec ) = 0.72937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0255
7.6332 4.2237 2.6735 2.3491 1.0462 1.0462 1.6232 1.4023 1.4023 1.0913
1.0913 0.9295 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3011.86850268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00191569
PAW double counting = 5397.32003302 -5335.68881484
entropy T*S EENTRO = 0.01470541
eigenvalues EBANDS = -561.13086921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22681850 eV
energy without entropy = -90.24152391 energy(sigma->0) = -90.23172030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.6611912E-04 (-0.1412404E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0391807 magnetization
Broyden mixing:
rms(total) = 0.24948E-03 rms(broyden)= 0.24884E-03
rms(prec ) = 0.33936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9147
7.6315 4.2311 2.6507 2.3345 1.7085 1.0487 1.0487 1.3290 1.3290 1.0854
1.0854 0.9264 0.9247 0.9247 0.4620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3011.86521856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00196958
PAW double counting = 5397.38490211 -5335.75360890
entropy T*S EENTRO = 0.01471971
eigenvalues EBANDS = -561.13436267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22688462 eV
energy without entropy = -90.24160433 energy(sigma->0) = -90.23179119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4802622E-05 (-0.1743467E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0391807 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1040.48956291
-Hartree energ DENC = -3011.86212743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00185813
PAW double counting = 5397.37603940 -5335.74471944
entropy T*S EENTRO = 0.01471449
eigenvalues EBANDS = -561.13736868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22688942 eV
energy without entropy = -90.24160391 energy(sigma->0) = -90.23179425
--------------------------------------------------------------------------------------------------------
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 -79.5694 2 -79.6454 3 -79.6384 4 -79.7834 5 -93.1066
6 -93.1648 7 -93.4229 8 -93.6009 9 -39.6116 10 -39.6005
11 -39.6930 12 -39.5921 13 -39.5635 14 -39.4894 15 -40.5599
16 -39.8038 17 -39.4436 18 -40.6740
E-fermi : -5.6104 XC(G=0): -2.6082 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1426 2.00000
2 -23.6707 2.00000
3 -23.5630 2.00000
4 -23.0991 2.00000
5 -14.1478 2.00000
6 -12.9821 2.00000
7 -12.9117 2.00000
8 -10.9839 2.00000
9 -10.3265 2.00000
10 -9.8847 2.00000
11 -9.4949 2.00000
12 -9.1550 2.00000
13 -9.0664 2.00000
14 -8.8535 2.00000
15 -8.4897 2.00000
16 -8.3227 2.00000
17 -7.9847 2.00000
18 -7.5758 2.00000
19 -7.4627 2.00000
20 -7.0993 2.00000
21 -6.7786 2.00000
22 -6.6267 2.00000
23 -6.0905 2.00357
24 -6.0695 2.00549
25 -5.7712 1.98232
26 -0.4668 -0.00000
27 0.1489 0.00000
28 0.3733 0.00000
29 0.5836 0.00000
30 0.6072 0.00000
31 1.0709 0.00000
32 1.3167 0.00000
33 1.4141 0.00000
34 1.4976 0.00000
35 1.7163 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1430 2.00000
2 -23.6712 2.00000
3 -23.5635 2.00000
4 -23.0996 2.00000
5 -14.1480 2.00000
6 -12.9823 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.661 -16.737 -0.042 -0.022 0.002 0.053 0.028 -0.003
-16.737 20.536 0.054 0.028 -0.003 -0.068 -0.036 0.003
-0.042 0.054 -10.224 0.011 -0.037 12.626 -0.015 0.049
-0.022 0.028 0.011 -10.230 0.062 -0.015 12.633 -0.084
0.002 -0.003 -0.037 0.062 -10.320 0.049 -0.084 12.754
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0.028 -0.036 -0.015 12.633 -0.084 0.021 -15.520 0.112
-0.003 0.003 0.049 -0.084 12.754 -0.066 0.112 -15.683
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.147 0.074 -0.008 0.060 0.030 -0.003
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0.147 0.138 2.262 -0.025 0.071 0.277 -0.016 0.050
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-0.008 -0.007 0.071 -0.121 2.449 0.050 -0.086 0.409
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-0.003 -0.001 0.050 -0.086 0.409 0.014 -0.024 0.076
------------------------ 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 16.29915 1207.42658 -183.23825 -90.84731 -50.23687 -729.77371
Hartree 743.85265 1663.40728 604.61119 -59.92425 -40.14833 -474.16152
E(xc) -203.49470 -202.88006 -203.54635 -0.15589 -0.12056 -0.63686
Local -1340.34909 -3431.43395 -1004.12312 147.28712 89.17350 1182.20300
n-local 12.64234 12.68070 14.82360 0.77883 1.00384 -1.24499
augment 7.73613 7.14442 7.59129 0.08669 -0.12310 0.93453
Kinetic 747.75580 733.25853 746.42135 1.78943 0.85769 27.05503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0246689 -2.8634509 -9.9272342 -0.9853656 0.4061618 4.3754848
in kB -12.8569426 -4.5877562 -15.9051895 -1.5787305 0.6507433 7.0103026
external PRESSURE = -11.1166294 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
-----------------------------------------------------------------------------------------------
-.327E+02 0.189E+03 0.643E+02 0.335E+02 -.206E+03 -.734E+02 -.782E+00 0.173E+02 0.910E+01 -.571E-04 -.455E-03 0.146E-03
-.106E+03 -.409E+02 0.165E+03 0.108E+03 0.429E+02 -.185E+03 -.251E+01 -.202E+01 0.199E+02 0.191E-03 -.190E-03 -.318E-03
0.574E+02 0.605E+02 -.181E+03 -.502E+02 -.658E+02 0.198E+03 -.709E+01 0.490E+01 -.181E+02 0.312E-03 -.364E-03 0.766E-03
0.866E+02 -.148E+03 0.197E+01 -.953E+02 0.161E+03 -.664E+01 0.899E+01 -.142E+02 0.438E+01 -.366E-03 0.783E-04 0.306E-03
0.117E+03 0.140E+03 -.156E+02 -.120E+03 -.142E+03 0.157E+02 0.226E+01 0.188E+01 -.211E+00 -.462E-04 0.415E-03 0.630E-03
-.171E+03 0.707E+02 0.377E+02 0.174E+03 -.721E+02 -.367E+02 -.306E+01 0.151E+01 -.934E+00 0.110E-03 -.269E-03 0.818E-04
0.108E+03 -.936E+02 -.126E+03 -.109E+03 0.905E+02 0.131E+03 0.159E+01 0.297E+01 -.457E+01 -.820E-04 -.811E-03 0.571E-03
-.478E+02 -.140E+03 0.643E+02 0.573E+02 0.142E+03 -.641E+02 -.880E+01 -.298E+01 0.327E+00 0.310E-03 0.492E-03 -.248E-03
0.960E+01 0.411E+02 -.300E+02 -.961E+01 -.435E+02 0.318E+02 -.299E-01 0.250E+01 -.194E+01 -.393E-04 -.801E-04 0.420E-04
0.453E+02 0.153E+02 0.264E+02 -.476E+02 -.153E+02 -.281E+02 0.238E+01 0.129E-01 0.195E+01 -.421E-04 -.197E-04 0.317E-04
-.313E+02 0.260E+02 0.362E+02 0.325E+02 -.273E+02 -.385E+02 -.132E+01 0.162E+01 0.235E+01 0.884E-04 -.109E-03 -.139E-03
-.447E+02 0.560E+01 -.290E+02 0.465E+02 -.533E+01 0.313E+02 -.195E+01 -.247E+00 -.238E+01 0.581E-04 0.353E-04 0.110E-03
0.484E+02 -.868E+01 -.154E+02 -.503E+02 0.904E+01 0.151E+02 0.278E+01 0.153E+00 -.403E+00 -.852E-04 -.239E-04 0.122E-03
-.408E+01 -.185E+02 -.483E+02 0.500E+01 0.194E+02 0.500E+02 -.906E+00 -.579E+00 -.269E+01 -.135E-04 0.314E-04 0.530E-04
0.918E+01 -.230E+02 0.330E+02 -.853E+01 0.243E+02 -.384E+02 -.695E+00 -.800E+00 0.502E+01 0.856E-04 0.128E-03 -.480E-04
-.110E+02 -.296E+02 0.411E+02 0.105E+02 0.307E+02 -.428E+02 -.695E+00 -.121E+01 0.246E+01 0.701E-04 0.140E-03 -.120E-03
-.396E+02 -.319E+02 -.199E+02 0.417E+02 0.332E+02 0.219E+02 -.209E+01 -.139E+01 -.188E+01 0.690E-04 0.103E-03 0.590E-04
0.171E+02 -.248E+02 -.129E+02 -.181E+02 0.242E+02 0.180E+02 0.873E+00 0.797E+00 -.510E+01 0.447E-04 0.148E-03 0.893E-04
-----------------------------------------------------------------------------------------------
0.110E+02 -.102E+02 -.733E+01 -.533E-13 0.924E-13 0.124E-12 -.110E+02 0.102E+02 0.732E+01 0.607E-03 -.752E-03 0.213E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69727 2.24016 4.85248 0.048513 0.008051 0.055772
5.54279 4.62523 3.91868 -0.323052 -0.020127 0.473127
3.30620 3.61807 6.72157 0.096466 -0.355651 -0.273941
3.60616 6.02213 5.48834 0.249876 -0.848330 -0.285196
3.32503 2.27891 5.76511 0.093773 -0.086605 -0.097324
6.02406 3.10796 4.39768 -0.270972 0.095338 0.110672
2.91416 5.20948 6.79865 -0.089209 -0.090161 0.426757
4.96819 6.11353 4.42381 0.761502 -0.394011 0.613288
3.33136 1.09460 6.67331 -0.036364 0.073919 -0.110634
2.15338 2.28002 4.82268 0.140978 0.007772 0.184328
6.65478 2.35546 3.26514 -0.121855 0.291712 0.096651
6.97227 3.23349 5.55522 -0.108068 0.015738 -0.141582
1.36693 5.18932 6.94945 0.879441 0.509619 -0.649171
3.42732 5.58564 8.20136 0.011087 0.305452 -0.952062
3.37888 8.14401 4.17938 -0.041607 0.450301 -0.351541
5.20562 6.82613 3.06664 -1.220547 -0.149990 0.776529
5.96113 6.76738 5.32397 0.019287 -0.052619 0.054344
3.26533 8.03366 4.90709 -0.089249 0.239595 0.069982
-----------------------------------------------------------------------------------
total drift: -0.001710 -0.002320 -0.008064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2268894230 eV
energy without entropy= -90.2416039084 energy(sigma->0) = -90.23179425
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.969 0.005 4.210
2 1.238 2.949 0.005 4.192
3 1.238 2.972 0.005 4.215
4 1.236 2.924 0.004 4.164
5 0.671 0.949 0.301 1.921
6 0.670 0.940 0.292 1.902
7 0.662 0.905 0.278 1.846
8 0.662 0.883 0.255 1.801
9 0.151 0.001 0.000 0.152
10 0.150 0.001 0.000 0.151
11 0.150 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.144 0.001 0.000 0.144
14 0.146 0.001 0.000 0.146
15 0.161 0.001 0.000 0.162
16 0.142 0.001 0.000 0.143
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.12 15.50 1.15 25.76
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 155.183
User time (sec): 154.407
System time (sec): 0.776
Elapsed time (sec): 155.558
Maximum memory used (kb): 883904.
Average memory used (kb): N/A
Minor page faults: 155369
Major page faults: 0
Voluntary context switches: 4221