./iterations/neb0_image07_iter283_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 09:42:55
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 0.481 0.204 0.503- 6 1.64 5 1.65
2 0.571 0.450 0.434- 6 1.64 8 1.64
3 0.317 0.357 0.655- 5 1.64 7 1.64
4 0.351 0.584 0.510- 7 1.64 8 1.65
5 0.340 0.210 0.586- 9 1.48 10 1.48 3 1.64 1 1.65
6 0.611 0.292 0.455- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.289 0.519 0.648- 14 1.48 13 1.48 3 1.64 4 1.64
8 0.496 0.596 0.433- 17 1.49 16 1.49 2 1.64 4 1.65
9 0.341 0.112 0.697- 5 1.48
10 0.232 0.183 0.488- 5 1.48
11 0.662 0.242 0.325- 6 1.48
12 0.714 0.283 0.562- 6 1.49
13 0.142 0.541 0.652- 7 1.48
14 0.357 0.584 0.762- 7 1.48
15 0.340 0.913 0.486- 18 0.75
16 0.471 0.636 0.292- 8 1.49
17 0.587 0.692 0.500- 8 1.49
18 0.309 0.873 0.543- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.481237330 0.203652360 0.502734090
0.571213120 0.449726800 0.433560340
0.317093130 0.357281490 0.654842610
0.351048990 0.584163120 0.509985480
0.339705150 0.210091960 0.586469710
0.610912480 0.292474590 0.455301090
0.288900150 0.518977650 0.647545570
0.496154280 0.595581050 0.432775440
0.341427450 0.111946100 0.696996660
0.231931440 0.183258480 0.488169960
0.661550560 0.242374860 0.325181690
0.713606300 0.283499320 0.562303320
0.142343780 0.541317170 0.651865870
0.356811340 0.584363830 0.761942510
0.339718150 0.912545390 0.486327160
0.470969390 0.636267720 0.291907400
0.586954800 0.691795990 0.500484570
0.308507920 0.873200020 0.542664230
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)
0.48123733 0.20365236 0.50273409
0.57121312 0.44972680 0.43356034
0.31709313 0.35728149 0.65484261
0.35104899 0.58416312 0.50998548
0.33970515 0.21009196 0.58646971
0.61091248 0.29247459 0.45530109
0.28890015 0.51897765 0.64754557
0.49615428 0.59558105 0.43277544
0.34142745 0.11194610 0.69699666
0.23193144 0.18325848 0.48816996
0.66155056 0.24237486 0.32518169
0.71360630 0.28349932 0.56230332
0.14234378 0.54131717 0.65186587
0.35681134 0.58436383 0.76194251
0.33971815 0.91254539 0.48632716
0.47096939 0.63626772 0.29190740
0.58695480 0.69179599 0.50048457
0.30850792 0.87320002 0.54266423
position of ions in cartesian coordinates (Angst):
4.81237330 2.03652360 5.02734090
5.71213120 4.49726800 4.33560340
3.17093130 3.57281490 6.54842610
3.51048990 5.84163120 5.09985480
3.39705150 2.10091960 5.86469710
6.10912480 2.92474590 4.55301090
2.88900150 5.18977650 6.47545570
4.96154280 5.95581050 4.32775440
3.41427450 1.11946100 6.96996660
2.31931440 1.83258480 4.88169960
6.61550560 2.42374860 3.25181690
7.13606300 2.83499320 5.62303320
1.42343780 5.41317170 6.51865870
3.56811340 5.84363830 7.61942510
3.39718150 9.12545390 4.86327160
4.70969390 6.36267720 2.91907400
5.86954800 6.91795990 5.00484570
3.08507920 8.73200020 5.42664230
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3756254E+03 (-0.1428807E+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 = 1092.71556109
-Hartree energ DENC = -2883.14245072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14155342
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01043163
eigenvalues EBANDS = -266.82451894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.62539447 eV
energy without entropy = 375.61496284 energy(sigma->0) = 375.62191726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3710296E+03 (-0.3597143E+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 = 1092.71556109
-Hartree energ DENC = -2883.14245072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14155342
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00406275
eigenvalues EBANDS = -637.84777092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.59577361 eV
energy without entropy = 4.59171086 energy(sigma->0) = 4.59441936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1008859E+03 (-0.1005713E+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 = 1092.71556109
-Hartree energ DENC = -2883.14245072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14155342
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01334022
eigenvalues EBANDS = -738.74297685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.29015485 eV
energy without entropy = -96.30349507 energy(sigma->0) = -96.29460159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4936286E+01 (-0.4924402E+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 = 1092.71556109
-Hartree energ DENC = -2883.14245072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14155342
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01559713
eigenvalues EBANDS = -743.68152013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22644122 eV
energy without entropy = -101.24203834 energy(sigma->0) = -101.23164026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9871603E-01 (-0.9867250E-01)
number of electron 49.9999998 magnetization
augmentation part 2.7058019 magnetization
Broyden mixing:
rms(total) = 0.22775E+01 rms(broyden)= 0.22766E+01
rms(prec ) = 0.27801E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -2883.14245072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14155342
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01539731
eigenvalues EBANDS = -743.78003634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32515725 eV
energy without entropy = -101.34055456 energy(sigma->0) = -101.33028968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8691772E+01 (-0.3095245E+01)
number of electron 49.9999999 magnetization
augmentation part 2.1401230 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11910E+01
rms(prec ) = 0.13242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
1.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -2985.32125543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97779742
PAW double counting = 3167.00224819 -3105.40630385
entropy T*S EENTRO = 0.01678782
eigenvalues EBANDS = -638.25337165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63338522 eV
energy without entropy = -92.65017304 energy(sigma->0) = -92.63898116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8771440E+00 (-0.1714977E+00)
number of electron 49.9999999 magnetization
augmentation part 2.0530882 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47945E+00
rms(prec ) = 0.58352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
1.1153 1.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3012.16287276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18261288
PAW double counting = 4902.33794743 -4840.88086902
entropy T*S EENTRO = 0.01472431
eigenvalues EBANDS = -612.59849630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75624117 eV
energy without entropy = -91.77096548 energy(sigma->0) = -91.76114928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3789530E+00 (-0.5474405E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0721528 magnetization
Broyden mixing:
rms(total) = 0.16131E+00 rms(broyden)= 0.16130E+00
rms(prec ) = 0.22105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1901 1.1137 1.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3027.94404963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49048005
PAW double counting = 5680.90375903 -5619.46267053
entropy T*S EENTRO = 0.01337268
eigenvalues EBANDS = -597.72889208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37728819 eV
energy without entropy = -91.39066088 energy(sigma->0) = -91.38174576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8361405E-01 (-0.1272400E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0736674 magnetization
Broyden mixing:
rms(total) = 0.42254E-01 rms(broyden)= 0.42234E-01
rms(prec ) = 0.86159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
2.4534 1.0948 1.0948 1.6866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3043.76956478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48968045
PAW double counting = 5978.17640193 -5916.79196363
entropy T*S EENTRO = 0.01325227
eigenvalues EBANDS = -582.76219267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29367415 eV
energy without entropy = -91.30692642 energy(sigma->0) = -91.29809157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9691426E-02 (-0.4337512E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0638750 magnetization
Broyden mixing:
rms(total) = 0.29552E-01 rms(broyden)= 0.29542E-01
rms(prec ) = 0.52954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
2.5029 2.5029 0.9554 1.1613 1.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3053.86753736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88233931
PAW double counting = 5992.93624483 -5931.56430619
entropy T*S EENTRO = 0.01349042
eigenvalues EBANDS = -573.03492602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28398272 eV
energy without entropy = -91.29747314 energy(sigma->0) = -91.28847953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4925564E-02 (-0.1269044E-02)
number of electron 49.9999999 magnetization
augmentation part 2.0709925 magnetization
Broyden mixing:
rms(total) = 0.15296E-01 rms(broyden)= 0.15289E-01
rms(prec ) = 0.30367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
2.8743 2.0318 2.0318 0.9438 1.1450 1.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3055.23107835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78352898
PAW double counting = 5906.13549806 -5844.71558201
entropy T*S EENTRO = 0.01349418
eigenvalues EBANDS = -571.62548143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28890829 eV
energy without entropy = -91.30240246 energy(sigma->0) = -91.29340635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3176621E-02 (-0.2974894E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0709256 magnetization
Broyden mixing:
rms(total) = 0.10639E-01 rms(broyden)= 0.10638E-01
rms(prec ) = 0.18619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8429
3.8844 2.5374 2.1594 1.1653 1.1653 0.9389 1.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3058.40998821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89273704
PAW double counting = 5931.64802534 -5870.22610929
entropy T*S EENTRO = 0.01346023
eigenvalues EBANDS = -568.56092229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29208491 eV
energy without entropy = -91.30554514 energy(sigma->0) = -91.29657165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.3944627E-02 (-0.2186825E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0676435 magnetization
Broyden mixing:
rms(total) = 0.52180E-02 rms(broyden)= 0.52131E-02
rms(prec ) = 0.91228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8330
4.2186 2.3536 2.3536 0.9514 1.3289 1.1295 1.1640 1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3060.19590488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91624527
PAW double counting = 5933.76219025 -5872.34319247
entropy T*S EENTRO = 0.01350862
eigenvalues EBANDS = -566.79958861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29602953 eV
energy without entropy = -91.30953815 energy(sigma->0) = -91.30053241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3483008E-02 (-0.9134726E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0694602 magnetization
Broyden mixing:
rms(total) = 0.32156E-02 rms(broyden)= 0.32131E-02
rms(prec ) = 0.53941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9797
5.7686 2.6957 2.3943 1.8240 1.1239 1.1239 0.9119 0.9873 0.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3060.35092801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90011366
PAW double counting = 5932.27977382 -5870.85785004
entropy T*S EENTRO = 0.01356891
eigenvalues EBANDS = -566.63490316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29951254 eV
energy without entropy = -91.31308145 energy(sigma->0) = -91.30403551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1377900E-02 (-0.2044653E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0688190 magnetization
Broyden mixing:
rms(total) = 0.23558E-02 rms(broyden)= 0.23551E-02
rms(prec ) = 0.36962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9160
6.0709 2.7549 2.1052 2.1052 1.1417 1.1417 0.9393 0.9393 0.9810 0.9810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3060.61104480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90643135
PAW double counting = 5935.77800887 -5874.35895113
entropy T*S EENTRO = 0.01356792
eigenvalues EBANDS = -566.37961494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30089044 eV
energy without entropy = -91.31445836 energy(sigma->0) = -91.30541308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7245459E-03 (-0.1371762E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0688139 magnetization
Broyden mixing:
rms(total) = 0.10454E-02 rms(broyden)= 0.10438E-02
rms(prec ) = 0.20618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0098
6.8649 3.2233 2.5175 2.0477 1.1671 1.1671 1.1895 0.9380 0.9380 1.0273
1.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3060.53049749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89960687
PAW double counting = 5932.70313766 -5871.28259616
entropy T*S EENTRO = 0.01353418
eigenvalues EBANDS = -566.45551232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30161499 eV
energy without entropy = -91.31514916 energy(sigma->0) = -91.30612638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.7214291E-03 (-0.6990020E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0687219 magnetization
Broyden mixing:
rms(total) = 0.12484E-02 rms(broyden)= 0.12482E-02
rms(prec ) = 0.16600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9999
7.1568 3.5258 2.5821 1.9273 1.9273 1.1489 1.1489 0.9344 0.9344 0.9481
0.9481 0.8167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3060.55311201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90063904
PAW double counting = 5933.96558484 -5872.54531267
entropy T*S EENTRO = 0.01353377
eigenvalues EBANDS = -566.43438166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30233642 eV
energy without entropy = -91.31587018 energy(sigma->0) = -91.30684767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1756445E-03 (-0.1101114E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0687000 magnetization
Broyden mixing:
rms(total) = 0.80074E-03 rms(broyden)= 0.80071E-03
rms(prec ) = 0.10689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1205
7.5741 4.3946 2.6213 2.6213 1.8992 1.0659 1.0659 1.1662 1.1662 1.1401
0.9545 0.9486 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3060.53542672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89998544
PAW double counting = 5932.85065651 -5871.43018768
entropy T*S EENTRO = 0.01353986
eigenvalues EBANDS = -566.45179174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30251206 eV
energy without entropy = -91.31605192 energy(sigma->0) = -91.30702535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1487595E-03 (-0.4177262E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0686266 magnetization
Broyden mixing:
rms(total) = 0.54827E-03 rms(broyden)= 0.54738E-03
rms(prec ) = 0.71088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0263
7.5691 4.4977 2.6110 2.6110 1.8653 1.0614 1.0614 1.1605 1.1605 1.3094
0.9592 0.9592 0.9316 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3060.51018834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89886238
PAW double counting = 5931.73407816 -5870.31363361
entropy T*S EENTRO = 0.01355456
eigenvalues EBANDS = -566.47604626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30266082 eV
energy without entropy = -91.31621538 energy(sigma->0) = -91.30717901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1186256E-04 (-0.3211671E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0686476 magnetization
Broyden mixing:
rms(total) = 0.37346E-03 rms(broyden)= 0.37342E-03
rms(prec ) = 0.47536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
7.6904 4.5715 2.6648 2.5060 1.8341 1.1559 1.1559 1.5476 1.1455 1.1455
1.0104 1.0104 0.9670 0.9670 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3060.51199147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89888602
PAW double counting = 5931.93825179 -5870.51783143
entropy T*S EENTRO = 0.01354797
eigenvalues EBANDS = -566.47424785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30267268 eV
energy without entropy = -91.31622065 energy(sigma->0) = -91.30718867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.1396610E-04 (-0.5311719E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0686791 magnetization
Broyden mixing:
rms(total) = 0.15089E-03 rms(broyden)= 0.15022E-03
rms(prec ) = 0.20036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0274
7.9067 4.8945 2.9064 2.5392 2.0436 1.8902 1.1577 1.1577 1.1324 1.1324
1.0125 1.0125 1.0016 0.9479 0.9177 0.7847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3060.51821957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89919212
PAW double counting = 5932.15246604 -5870.73207830
entropy T*S EENTRO = 0.01354206
eigenvalues EBANDS = -566.46830128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30268665 eV
energy without entropy = -91.31622871 energy(sigma->0) = -91.30720067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.6484543E-05 (-0.1028593E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0686791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.71556109
-Hartree energ DENC = -3060.52027912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89936030
PAW double counting = 5932.16435559 -5870.74406592
entropy T*S EENTRO = 0.01354451
eigenvalues EBANDS = -566.46632077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30269313 eV
energy without entropy = -91.31623765 energy(sigma->0) = -91.30720797
--------------------------------------------------------------------------------------------------------
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 -79.6771 2 -79.6855 3 -79.7320 4 -79.7302 5 -93.1081
6 -93.1088 7 -93.1554 8 -93.1589 9 -39.6931 10 -39.6167
11 -39.6615 12 -39.5900 13 -39.7534 14 -39.6656 15 -40.4546
16 -39.6684 17 -39.6676 18 -40.4581
E-fermi : -5.6503 XC(G=0): -2.5831 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3161 2.00000
2 -23.8088 2.00000
3 -23.7530 2.00000
4 -23.2352 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.678 -16.759 -0.045 -0.017 0.005 0.056 0.022 -0.006
-16.759 20.564 0.057 0.022 -0.006 -0.072 -0.027 0.008
-0.045 0.057 -10.249 0.012 -0.036 12.660 -0.016 0.048
-0.017 0.022 0.012 -10.248 0.063 -0.016 12.658 -0.084
0.005 -0.006 -0.036 0.063 -10.342 0.048 -0.084 12.785
0.056 -0.072 12.660 -0.016 0.048 -15.558 0.022 -0.064
0.022 -0.027 -0.016 12.658 -0.084 0.022 -15.555 0.114
-0.006 0.008 0.048 -0.084 12.785 -0.064 0.114 -15.726
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.158 0.058 -0.017 0.064 0.024 -0.007
0.573 0.140 0.146 0.055 -0.016 0.029 0.011 -0.003
0.158 0.146 2.266 -0.026 0.072 0.282 -0.017 0.049
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-0.017 -0.016 0.072 -0.115 2.467 0.049 -0.085 0.413
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0.024 0.011 -0.017 0.285 -0.085 -0.005 0.041 -0.024
-0.007 -0.003 0.049 -0.085 0.413 0.014 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 233.79576 1332.25793 -473.34018 -131.89516 -140.28136 -685.48269
Hartree 909.99018 1759.92265 390.60755 -88.45162 -85.84699 -443.14738
E(xc) -204.64467 -203.99244 -205.00731 -0.11092 -0.17592 -0.61258
Local -1721.22223 -3648.61459 -509.11338 217.08476 218.78472 1104.98294
n-local 15.03319 13.20638 15.50492 0.70822 0.06345 0.43303
augment 7.58889 7.02766 8.10899 0.07008 0.21755 0.76585
Kinetic 749.21496 730.11268 762.96710 2.51530 7.53567 23.37607
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7108724 -2.5466794 -2.7392585 -0.0793425 0.2971135 0.3152407
in kB -4.3432983 -4.0802320 -4.3887779 -0.1271208 0.4760286 0.5050715
external PRESSURE = -4.2707694 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
-----------------------------------------------------------------------------------------------
-.478E+02 0.190E+03 0.481E+02 0.497E+02 -.208E+03 -.551E+02 -.196E+01 0.183E+02 0.702E+01 -.745E-04 -.623E-04 0.602E-06
-.154E+03 -.487E+02 0.981E+02 0.161E+03 0.512E+02 -.102E+03 -.723E+01 -.245E+01 0.437E+01 -.328E-04 0.192E-03 -.103E-03
0.954E+02 0.425E+02 -.171E+03 -.945E+02 -.453E+02 0.186E+03 -.892E+00 0.302E+01 -.152E+02 -.157E-03 0.126E-03 -.262E-03
0.120E+03 -.151E+03 0.606E+02 -.135E+03 0.161E+03 -.725E+02 0.158E+02 -.102E+02 0.118E+02 0.367E-03 0.138E-03 0.178E-03
0.105E+03 0.141E+03 -.345E+02 -.108E+03 -.143E+03 0.346E+02 0.269E+01 0.255E+01 -.237E+00 0.471E-04 -.356E-03 -.131E-03
-.168E+03 0.765E+02 0.458E+02 0.171E+03 -.777E+02 -.460E+02 -.335E+01 0.130E+01 0.212E+00 -.124E-03 0.149E-03 -.476E-04
0.109E+03 -.901E+02 -.127E+03 -.111E+03 0.924E+02 0.130E+03 0.117E+01 -.235E+01 -.252E+01 0.121E-04 0.398E-03 0.767E-04
-.673E+02 -.148E+03 0.891E+02 0.690E+02 0.151E+03 -.904E+02 -.152E+01 -.304E+01 0.123E+01 0.235E-04 -.643E-04 0.452E-05
0.805E+01 0.362E+02 -.385E+02 -.796E+01 -.385E+02 0.410E+02 -.279E-01 0.215E+01 -.244E+01 -.180E-04 -.417E-04 -.247E-04
0.431E+02 0.207E+02 0.269E+02 -.456E+02 -.214E+02 -.290E+02 0.231E+01 0.582E+00 0.213E+01 0.403E-04 -.160E-04 0.376E-04
-.286E+02 0.214E+02 0.429E+02 0.297E+02 -.226E+02 -.457E+02 -.111E+01 0.105E+01 0.283E+01 -.831E-05 -.691E-05 -.178E-04
-.453E+02 0.104E+02 -.275E+02 0.476E+02 -.105E+02 0.298E+02 -.219E+01 0.197E+00 -.230E+01 -.241E-04 0.131E-04 -.377E-05
0.504E+02 -.146E+02 -.127E+02 -.536E+02 0.151E+02 0.127E+02 0.318E+01 -.472E+00 -.120E+00 0.492E-04 0.551E-05 0.566E-04
-.849E+01 -.265E+02 -.482E+02 0.999E+01 0.279E+02 0.508E+02 -.147E+01 -.143E+01 -.246E+01 -.260E-04 0.350E-04 0.200E-05
-.368E+00 -.840E+01 0.203E+02 0.238E+01 0.109E+02 -.239E+02 -.206E+01 -.258E+01 0.374E+01 0.287E-04 -.206E-04 0.401E-04
0.136E+01 -.233E+02 0.497E+02 -.195E+01 0.241E+02 -.527E+02 0.526E+00 -.870E+00 0.303E+01 0.251E-04 0.187E-04 0.206E-04
-.348E+02 -.378E+02 -.116E+02 0.367E+02 0.399E+02 0.131E+02 -.197E+01 -.206E+01 -.143E+01 -.837E-04 -.126E-04 -.401E-04
0.181E+02 0.431E+01 -.159E+02 -.201E+02 -.686E+01 0.195E+02 0.207E+01 0.263E+01 -.372E+01 0.577E-04 0.144E-04 0.314E-05
-----------------------------------------------------------------------------------------------
-.401E+01 -.631E+01 -.594E+01 0.782E-13 0.400E-13 -.711E-14 0.400E+01 0.630E+01 0.590E+01 0.103E-03 0.510E-03 -.211E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81237 2.03652 5.02734 -0.029663 0.009548 0.018684
5.71213 4.49727 4.33560 -0.030485 0.099553 -0.011264
3.17093 3.57281 6.54843 0.016263 0.198746 0.071282
3.51049 5.84163 5.09985 0.000160 0.023686 -0.133588
3.39705 2.10092 5.86470 -0.000531 0.035939 -0.147291
6.10912 2.92475 4.55301 0.050337 0.141531 0.032685
2.88900 5.18978 6.47546 0.038154 -0.113056 0.081133
4.96154 5.95581 4.32775 0.116187 -0.218556 -0.129020
3.41427 1.11946 6.96997 0.058550 -0.096872 0.055629
2.31931 1.83258 4.88170 -0.129046 -0.038597 -0.007392
6.61551 2.42375 3.25182 -0.034643 -0.138540 -0.009541
7.13606 2.83499 5.62303 0.081512 0.017398 0.011984
1.42344 5.41317 6.51866 -0.041837 0.054459 -0.112983
3.56811 5.84364 7.61943 0.032444 -0.035121 0.165346
3.39718 9.12545 4.86327 -0.054795 -0.062074 0.080593
4.70969 6.36268 2.91907 -0.066495 -0.009998 0.049891
5.86955 6.91796 5.00485 -0.066568 0.060777 0.098424
3.08508 8.73200 5.42664 0.060456 0.071177 -0.114573
-----------------------------------------------------------------------------------
total drift: -0.018421 -0.004004 -0.032650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3026931338 eV
energy without entropy= -91.3162376483 energy(sigma->0) = -91.30720797
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.230 2.988 0.004 4.222
3 1.234 2.981 0.004 4.219
4 1.238 2.968 0.005 4.212
5 0.674 0.958 0.309 1.941
6 0.671 0.957 0.312 1.940
7 0.673 0.960 0.307 1.940
8 0.671 0.954 0.306 1.931
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.75 1.25 26.16
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 158.934
User time (sec): 158.030
System time (sec): 0.904
Elapsed time (sec): 159.201
Maximum memory used (kb): 889188.
Average memory used (kb): N/A
Minor page faults: 135658
Major page faults: 0
Voluntary context switches: 5188