iterations/neb0_image01_iter5_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 20:40:59
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.245 0.471- 5 1.63 6 1.64
2 0.564 0.474 0.365- 6 1.64 8 1.67
3 0.331 0.378 0.657- 5 1.62 7 1.66
4 0.275 0.646 0.634- 18 0.93 7 1.65
5 0.327 0.252 0.556- 9 1.49 10 1.49 3 1.62 1 1.63
6 0.603 0.329 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.266 0.512 0.731- 14 1.47 13 1.49 4 1.65 3 1.66
8 0.524 0.636 0.370- 16 1.48 15 1.50 17 1.50 2 1.67
9 0.316 0.128 0.637- 5 1.49
10 0.214 0.266 0.461- 5 1.49
11 0.676 0.249 0.330- 6 1.48
12 0.685 0.351 0.555- 6 1.49
13 0.121 0.487 0.749- 7 1.49
14 0.341 0.530 0.856- 7 1.47
15 0.388 0.686 0.333- 8 1.50
16 0.613 0.704 0.273- 8 1.48
17 0.559 0.690 0.506- 8 1.50
18 0.340 0.711 0.616- 4 0.93
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)
0.467157510 0.244942800 0.471496990
0.564283010 0.473846060 0.365090140
0.331367650 0.378246930 0.657055890
0.275003460 0.645767760 0.633638350
0.327477700 0.251696770 0.556023140
0.602916220 0.328650390 0.431976330
0.266065610 0.512009310 0.730610190
0.524314370 0.636043420 0.369896020
0.316145030 0.127719490 0.637171510
0.213794600 0.265819510 0.460700080
0.675705480 0.249063160 0.330151080
0.684581150 0.350925450 0.554551370
0.120721450 0.486741580 0.749295870
0.341311790 0.530061200 0.855894930
0.387710760 0.685845290 0.332755110
0.612894000 0.704278520 0.272807780
0.559045320 0.690294700 0.505731110
0.339591040 0.710565600 0.616212120
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)
0.46715751 0.24494280 0.47149699
0.56428301 0.47384606 0.36509014
0.33136765 0.37824693 0.65705589
0.27500346 0.64576776 0.63363835
0.32747770 0.25169677 0.55602314
0.60291622 0.32865039 0.43197633
0.26606561 0.51200931 0.73061019
0.52431437 0.63604342 0.36989602
0.31614503 0.12771949 0.63717151
0.21379460 0.26581951 0.46070008
0.67570548 0.24906316 0.33015108
0.68458115 0.35092545 0.55455137
0.12072145 0.48674158 0.74929587
0.34131179 0.53006120 0.85589493
0.38771076 0.68584529 0.33275511
0.61289400 0.70427852 0.27280778
0.55904532 0.69029470 0.50573111
0.33959104 0.71056560 0.61621212
position of ions in cartesian coordinates (Angst):
4.67157510 2.44942800 4.71496990
5.64283010 4.73846060 3.65090140
3.31367650 3.78246930 6.57055890
2.75003460 6.45767760 6.33638350
3.27477700 2.51696770 5.56023140
6.02916220 3.28650390 4.31976330
2.66065610 5.12009310 7.30610190
5.24314370 6.36043420 3.69896020
3.16145030 1.27719490 6.37171510
2.13794600 2.65819510 4.60700080
6.75705480 2.49063160 3.30151080
6.84581150 3.50925450 5.54551370
1.20721450 4.86741580 7.49295870
3.41311790 5.30061200 8.55894930
3.87710760 6.85845290 3.32755110
6.12894000 7.04278520 2.72807780
5.59045320 6.90294700 5.05731110
3.39591040 7.10565600 6.16212120
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1345
Maximum index for augmentation-charges 4062 (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) : 0.3664024E+03 (-0.1430356E+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 = 857.09432602
-Hartree energ DENC = -2650.41273403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86378459
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00483788
eigenvalues EBANDS = -272.87263274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.40239970 eV
energy without entropy = 366.39756182 energy(sigma->0) = 366.40078707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3639033E+03 (-0.3521356E+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 = 857.09432602
-Hartree energ DENC = -2650.41273403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86378459
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00247102
eigenvalues EBANDS = -636.77355812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.49910746 eV
energy without entropy = 2.49663644 energy(sigma->0) = 2.49828378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9819545E+02 (-0.9787445E+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 = 857.09432602
-Hartree energ DENC = -2650.41273403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86378459
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02088398
eigenvalues EBANDS = -734.98742129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69634275 eV
energy without entropy = -95.71722673 energy(sigma->0) = -95.70330408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4457899E+01 (-0.4446389E+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 = 857.09432602
-Hartree energ DENC = -2650.41273403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86378459
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03162621
eigenvalues EBANDS = -739.45606276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15424199 eV
energy without entropy = -100.18586820 energy(sigma->0) = -100.16478406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8756998E-01 (-0.8752335E-01)
number of electron 49.9999870 magnetization
augmentation part 2.6975868 magnetization
Broyden mixing:
rms(total) = 0.22301E+01 rms(broyden)= 0.22291E+01
rms(prec ) = 0.27450E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2650.41273403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86378459
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03117061
eigenvalues EBANDS = -739.54317715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24181198 eV
energy without entropy = -100.27298259 energy(sigma->0) = -100.25220218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8795008E+01 (-0.3145669E+01)
number of electron 49.9999892 magnetization
augmentation part 2.1343809 magnetization
Broyden mixing:
rms(total) = 0.11702E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
1.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2754.26713027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68484043
PAW double counting = 3102.43697472 -3040.88460621
entropy T*S EENTRO = 0.01955155
eigenvalues EBANDS = -632.16591131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.44680387 eV
energy without entropy = -91.46635542 energy(sigma->0) = -91.45332105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8177964E+00 (-0.1842525E+00)
number of electron 49.9999894 magnetization
augmentation part 2.0443145 magnetization
Broyden mixing:
rms(total) = 0.48296E+00 rms(broyden)= 0.48289E+00
rms(prec ) = 0.58965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
1.1446 1.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2780.55581314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78572302
PAW double counting = 4725.46090479 -4664.04139513
entropy T*S EENTRO = 0.01744993
eigenvalues EBANDS = -607.02535416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62900747 eV
energy without entropy = -90.64645741 energy(sigma->0) = -90.63482412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3797073E+00 (-0.5479791E-01)
number of electron 49.9999893 magnetization
augmentation part 2.0659962 magnetization
Broyden mixing:
rms(total) = 0.17185E+00 rms(broyden)= 0.17184E+00
rms(prec ) = 0.23263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1944 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2795.36380009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01086178
PAW double counting = 5417.72521065 -5356.31563404
entropy T*S EENTRO = 0.01635678
eigenvalues EBANDS = -593.05177248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24930019 eV
energy without entropy = -90.26565697 energy(sigma->0) = -90.25475245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8793288E-01 (-0.1417828E-01)
number of electron 49.9999893 magnetization
augmentation part 2.0695797 magnetization
Broyden mixing:
rms(total) = 0.43091E-01 rms(broyden)= 0.43068E-01
rms(prec ) = 0.84904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
2.3915 1.1031 1.1031 1.5074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2811.49892650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05592798
PAW double counting = 5722.17151959 -5660.82091702
entropy T*S EENTRO = 0.01612404
eigenvalues EBANDS = -577.81457262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16136731 eV
energy without entropy = -90.17749135 energy(sigma->0) = -90.16674199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5439559E-02 (-0.4504129E-02)
number of electron 49.9999893 magnetization
augmentation part 2.0595805 magnetization
Broyden mixing:
rms(total) = 0.31471E-01 rms(broyden)= 0.31457E-01
rms(prec ) = 0.53513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
2.2491 2.2491 0.9156 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2820.25855473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42856391
PAW double counting = 5755.17705941 -5693.84203738
entropy T*S EENTRO = 0.01601472
eigenvalues EBANDS = -569.40645090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15592775 eV
energy without entropy = -90.17194247 energy(sigma->0) = -90.16126599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4030500E-02 (-0.6804630E-03)
number of electron 49.9999893 magnetization
augmentation part 2.0620909 magnetization
Broyden mixing:
rms(total) = 0.12418E-01 rms(broyden)= 0.12416E-01
rms(prec ) = 0.31321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
2.6257 2.0383 1.0464 1.1098 1.2140 1.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2821.07984489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37070236
PAW double counting = 5702.19882128 -5640.83176604
entropy T*S EENTRO = 0.01574032
eigenvalues EBANDS = -568.56308849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15995825 eV
energy without entropy = -90.17569857 energy(sigma->0) = -90.16520502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3560198E-02 (-0.6628160E-03)
number of electron 49.9999893 magnetization
augmentation part 2.0660465 magnetization
Broyden mixing:
rms(total) = 0.13448E-01 rms(broyden)= 0.13439E-01
rms(prec ) = 0.23447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
2.6569 2.6569 0.9640 1.1509 1.1509 1.0794 1.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2823.51710769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44072378
PAW double counting = 5700.10114162 -5638.72096860
entropy T*S EENTRO = 0.01558941
eigenvalues EBANDS = -566.21237417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16351845 eV
energy without entropy = -90.17910785 energy(sigma->0) = -90.16871492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2579950E-02 (-0.2133703E-03)
number of electron 49.9999893 magnetization
augmentation part 2.0636490 magnetization
Broyden mixing:
rms(total) = 0.74493E-02 rms(broyden)= 0.74467E-02
rms(prec ) = 0.14545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6618
3.4096 2.4502 2.1708 0.9517 1.0947 1.0947 1.0613 1.0613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2824.59941916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44301261
PAW double counting = 5687.43711103 -5626.05650262
entropy T*S EENTRO = 0.01568991
eigenvalues EBANDS = -565.13546738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16609840 eV
energy without entropy = -90.18178831 energy(sigma->0) = -90.17132837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2952366E-02 (-0.1177319E-03)
number of electron 49.9999893 magnetization
augmentation part 2.0628879 magnetization
Broyden mixing:
rms(total) = 0.61566E-02 rms(broyden)= 0.61549E-02
rms(prec ) = 0.94475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
4.1454 2.4345 2.3753 1.1428 1.1428 1.0272 0.8952 0.9456 0.9456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2826.00317114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47861701
PAW double counting = 5697.29380536 -5635.91221339
entropy T*S EENTRO = 0.01565282
eigenvalues EBANDS = -563.77121864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16905076 eV
energy without entropy = -90.18470359 energy(sigma->0) = -90.17426837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1818393E-02 (-0.2274415E-04)
number of electron 49.9999893 magnetization
augmentation part 2.0625982 magnetization
Broyden mixing:
rms(total) = 0.38658E-02 rms(broyden)= 0.38653E-02
rms(prec ) = 0.61142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7974
5.2109 2.6414 2.3244 1.5428 1.0672 1.0672 1.1086 1.1086 0.9514 0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2826.38858889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48558684
PAW double counting = 5698.40372485 -5637.02359571
entropy T*S EENTRO = 0.01560055
eigenvalues EBANDS = -563.39307400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17086916 eV
energy without entropy = -90.18646970 energy(sigma->0) = -90.17606934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1598327E-02 (-0.6705913E-04)
number of electron 49.9999893 magnetization
augmentation part 2.0641439 magnetization
Broyden mixing:
rms(total) = 0.34841E-02 rms(broyden)= 0.34805E-02
rms(prec ) = 0.47967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
5.6970 2.7721 2.4944 1.6987 1.0363 1.0363 1.1456 1.1456 0.9949 0.9949
0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2826.40235583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47321732
PAW double counting = 5694.15178853 -5632.76840716
entropy T*S EENTRO = 0.01554155
eigenvalues EBANDS = -563.37172910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17246748 eV
energy without entropy = -90.18800904 energy(sigma->0) = -90.17764800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.5521746E-03 (-0.9427638E-05)
number of electron 49.9999893 magnetization
augmentation part 2.0639154 magnetization
Broyden mixing:
rms(total) = 0.19992E-02 rms(broyden)= 0.19990E-02
rms(prec ) = 0.26564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8521
6.1551 2.8064 2.5719 2.0530 1.0836 1.0836 1.1918 1.1918 1.2259 0.9879
0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2826.47304457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47439132
PAW double counting = 5696.21204342 -5634.82956057
entropy T*S EENTRO = 0.01557168
eigenvalues EBANDS = -563.30189815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17301966 eV
energy without entropy = -90.18859134 energy(sigma->0) = -90.17821022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.4121256E-03 (-0.1235044E-04)
number of electron 49.9999893 magnetization
augmentation part 2.0636747 magnetization
Broyden mixing:
rms(total) = 0.82520E-03 rms(broyden)= 0.82321E-03
rms(prec ) = 0.11497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9302
7.0439 3.6111 2.5581 2.2585 1.5238 1.0642 1.0642 1.1056 1.1056 0.9179
0.9179 0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2826.44815441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47212550
PAW double counting = 5697.33914123 -5635.95659248
entropy T*S EENTRO = 0.01559309
eigenvalues EBANDS = -563.32502194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17343178 eV
energy without entropy = -90.18902487 energy(sigma->0) = -90.17862948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9600929E-04 (-0.7424322E-06)
number of electron 49.9999893 magnetization
augmentation part 2.0636195 magnetization
Broyden mixing:
rms(total) = 0.71445E-03 rms(broyden)= 0.71434E-03
rms(prec ) = 0.94609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
7.2350 3.7903 2.5316 2.3013 1.5970 1.1192 1.1192 1.1730 1.1730 1.0987
1.0987 0.9294 0.9294 0.8666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2826.45308972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47223543
PAW double counting = 5697.85302172 -5636.47068104
entropy T*S EENTRO = 0.01558844
eigenvalues EBANDS = -563.32007983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17352779 eV
energy without entropy = -90.18911623 energy(sigma->0) = -90.17872394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.6648414E-04 (-0.1232597E-05)
number of electron 49.9999893 magnetization
augmentation part 2.0634834 magnetization
Broyden mixing:
rms(total) = 0.34070E-03 rms(broyden)= 0.34033E-03
rms(prec ) = 0.47282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9348
7.4202 3.9970 2.5930 2.5930 1.5811 1.5811 1.0891 1.0891 1.0818 1.0818
1.1178 1.1178 0.9404 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2826.45260547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47248241
PAW double counting = 5697.64363438 -5636.26138154
entropy T*S EENTRO = 0.01557390
eigenvalues EBANDS = -563.32077518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17359428 eV
energy without entropy = -90.18916818 energy(sigma->0) = -90.17878558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.4064323E-04 (-0.1309291E-05)
number of electron 49.9999893 magnetization
augmentation part 2.0636167 magnetization
Broyden mixing:
rms(total) = 0.52184E-03 rms(broyden)= 0.52152E-03
rms(prec ) = 0.66423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9516
7.6123 4.5439 2.6511 2.6511 2.1354 1.4658 1.1015 1.1015 1.0522 1.0522
1.1177 1.1177 0.9341 0.9341 0.8775 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2826.42652167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47122054
PAW double counting = 5697.05127035 -5635.66865347
entropy T*S EENTRO = 0.01556809
eigenvalues EBANDS = -563.34599597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17363492 eV
energy without entropy = -90.18920301 energy(sigma->0) = -90.17882428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6407633E-05 (-0.2029549E-06)
number of electron 49.9999893 magnetization
augmentation part 2.0636167 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.09432602
-Hartree energ DENC = -2826.43979290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47207321
PAW double counting = 5697.36728273 -5635.98489633
entropy T*S EENTRO = 0.01557429
eigenvalues EBANDS = -563.33335953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17364133 eV
energy without entropy = -90.18921562 energy(sigma->0) = -90.17883276
--------------------------------------------------------------------------------------------------------
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 -79.6377 2 -79.6881 3 -79.6412 4 -79.6481 5 -93.0156
6 -93.1064 7 -93.1127 8 -92.8943 9 -39.5952 10 -39.5768
11 -39.6592 12 -39.6175 13 -39.6730 14 -39.7689 15 -39.9089
16 -39.5548 17 -39.7660 18 -44.5444
E-fermi : -5.7361 XC(G=0): -2.6533 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2364 2.00000
2 -24.0200 2.00000
3 -23.6263 2.00000
4 -23.3011 2.00000
5 -14.1590 2.00000
6 -13.6156 2.00000
7 -12.8050 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -11.11438 965.87680 -97.67009 -58.74346 -23.26593 -588.71839
Hartree 729.10947 1386.39256 710.93932 -54.78988 -5.03888 -424.18962
E(xc) -204.29917 -203.43958 -204.53175 0.06294 -0.07257 -0.35600
Local -1297.69590 -2900.91210 -1208.79524 122.65906 24.18790 998.55548
n-local 16.10137 14.56925 15.37070 -0.53343 -0.36305 0.37526
augment 7.44056 6.52497 8.41777 -0.53161 0.31077 0.56062
Kinetic 750.99898 718.79641 766.18286 -5.93392 5.04497 13.20924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9260157 -4.6586347 -2.5533790 2.1896882 0.8032093 -0.5634116
in kB -3.0858187 -7.4639589 -4.0909660 3.5082688 1.2868837 -0.9026853
external PRESSURE = -4.8802479 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
-----------------------------------------------------------------------------------------------
-.283E+02 0.179E+03 0.654E+02 0.297E+02 -.197E+03 -.745E+02 -.115E+01 0.173E+02 0.896E+01 -.723E-04 -.161E-02 -.156E-03
-.734E+02 -.477E+02 0.131E+03 0.749E+02 0.453E+02 -.145E+03 -.203E+01 0.305E+01 0.144E+02 -.414E-04 0.639E-03 0.442E-03
0.175E+02 0.429E+02 -.120E+03 -.455E+01 -.420E+02 0.127E+03 -.131E+02 0.461E-01 -.681E+01 0.103E-03 -.502E-03 0.104E-03
0.968E+02 -.148E+03 0.666E+01 -.128E+03 0.144E+03 -.179E+02 0.290E+02 0.279E+01 0.117E+02 -.100E-02 0.111E-02 -.364E-03
0.120E+03 0.133E+03 0.592E+01 -.123E+03 -.134E+03 -.580E+01 0.241E+01 0.118E+01 -.294E+00 0.641E-03 -.389E-03 -.208E-03
-.160E+03 0.657E+02 0.139E+02 0.164E+03 -.670E+02 -.130E+02 -.347E+01 0.149E+01 -.914E+00 -.216E-03 -.208E-02 0.910E-03
0.764E+02 -.217E+02 -.146E+03 -.778E+02 0.221E+02 0.150E+03 0.163E+01 -.297E+00 -.455E+01 -.694E-04 0.985E-03 -.531E-03
-.183E+01 -.131E+03 0.446E+02 0.367E+01 0.137E+03 -.449E+02 -.105E+01 -.628E+01 0.403E+00 -.362E-03 0.187E-02 0.784E-04
0.128E+02 0.432E+02 -.243E+02 -.131E+02 -.459E+02 0.260E+02 0.241E+00 0.264E+01 -.175E+01 -.748E-05 -.134E-03 0.290E-04
0.441E+02 0.111E+02 0.293E+02 -.465E+02 -.108E+02 -.314E+02 0.240E+01 -.302E+00 0.202E+01 -.357E-04 -.636E-04 0.192E-04
-.335E+02 0.283E+02 0.316E+02 0.351E+02 -.300E+02 -.338E+02 -.158E+01 0.173E+01 0.222E+01 0.497E-04 -.222E-03 -.447E-04
-.409E+02 0.196E+01 -.325E+02 0.427E+02 -.147E+01 0.351E+02 -.173E+01 -.465E+00 -.260E+01 0.103E-03 -.812E-04 0.160E-03
0.480E+02 0.355E+01 -.197E+02 -.511E+02 -.401E+01 0.201E+02 0.313E+01 0.543E+00 -.387E+00 -.825E-04 0.380E-04 0.502E-05
-.129E+02 -.883E+01 -.467E+02 0.147E+02 0.928E+01 0.498E+02 -.168E+01 -.386E+00 -.277E+01 0.320E-04 0.715E-04 0.758E-04
0.282E+02 -.239E+02 0.224E+02 -.310E+02 0.244E+02 -.231E+02 0.274E+01 -.114E+01 0.786E+00 -.247E-05 0.142E-03 0.131E-04
-.239E+02 -.276E+02 0.286E+02 0.260E+02 0.291E+02 -.308E+02 -.189E+01 -.147E+01 0.207E+01 -.520E-05 0.176E-03 -.347E-04
-.204E+02 -.293E+02 -.235E+02 0.210E+02 0.303E+02 0.262E+02 -.789E+00 -.109E+01 -.266E+01 -.407E-04 0.159E-03 0.548E-04
-.548E+02 -.827E+02 0.118E+02 0.629E+02 0.907E+02 -.139E+02 -.645E+01 -.680E+01 0.198E+01 -.673E-03 -.509E-03 0.181E-03
-----------------------------------------------------------------------------------------------
-.664E+01 -.125E+02 -.218E+02 0.568E-13 0.171E-12 -.124E-13 0.666E+01 0.125E+02 0.218E+02 -.168E-02 -.411E-03 0.734E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67158 2.44943 4.71497 0.229170 -0.071713 -0.159365
5.64283 4.73846 3.65090 -0.575112 0.642336 -0.058309
3.31368 3.78247 6.57056 -0.131011 0.846846 0.582316
2.75003 6.45768 6.33638 -1.891507 -1.739663 0.453603
3.27478 2.51697 5.56023 -0.190050 -0.335059 -0.173008
6.02916 3.28650 4.31976 -0.150690 0.153536 -0.022454
2.66066 5.12009 7.30610 0.222262 0.091964 -0.794919
5.24314 6.36043 3.69896 0.784670 -0.098738 0.069495
3.16145 1.27719 6.37172 -0.004137 -0.081460 -0.033039
2.13795 2.65820 4.60700 -0.000869 -0.032541 -0.017717
6.75705 2.49063 3.30151 0.003700 0.010655 -0.018946
6.84581 3.50925 5.54551 0.007991 0.022658 0.001603
1.20721 4.86742 7.49296 0.044256 0.083740 0.046050
3.41312 5.30061 8.55895 0.089036 0.063695 0.248956
3.87711 6.85845 3.32755 -0.084438 -0.626107 0.128170
6.12894 7.04279 2.72808 0.182192 0.018431 -0.140406
5.59045 6.90295 5.05731 -0.163853 -0.093076 -0.014761
3.39591 7.10566 6.16212 1.628389 1.144496 -0.097271
-----------------------------------------------------------------------------------
total drift: 0.013099 0.013765 -0.004385
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1736413278 eV
energy without entropy= -90.1892156151 energy(sigma->0) = -90.17883276
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.219
2 1.231 2.966 0.004 4.201
3 1.234 2.982 0.004 4.221
4 1.233 2.988 0.009 4.230
5 0.672 0.971 0.322 1.966
6 0.671 0.953 0.306 1.930
7 0.670 0.946 0.295 1.910
8 0.682 0.964 0.194 1.840
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.154
15 0.148 0.001 0.000 0.149
16 0.153 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.163 0.007 0.001 0.171
--------------------------------------------------
tot 9.16 15.76 1.14 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 157.004
User time (sec): 156.160
System time (sec): 0.844
Elapsed time (sec): 157.226
Maximum memory used (kb): 894624.
Average memory used (kb): N/A
Minor page faults: 139674
Major page faults: 0
Voluntary context switches: 3485