iterations/neb0_image04_iter95_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 00:54:32
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 0.233 0.489- 5 1.64 6 1.65
2 0.517 0.485 0.403- 6 1.64 8 1.66
3 0.323 0.357 0.681- 7 1.64 5 1.65
4 0.343 0.604 0.578- 18 0.97 7 1.65
5 0.329 0.229 0.578- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.583 0.340 0.440- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.279 0.514 0.701- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.527 0.650 0.401- 15 1.49 17 1.49 16 1.50 2 1.66
9 0.329 0.104 0.659- 5 1.49
10 0.213 0.234 0.485- 5 1.49
11 0.647 0.283 0.318- 6 1.49
12 0.683 0.350 0.551- 6 1.49
13 0.131 0.532 0.694- 7 1.49
14 0.341 0.561 0.827- 7 1.49
15 0.403 0.733 0.393- 8 1.49
16 0.593 0.682 0.271- 8 1.50
17 0.605 0.699 0.519- 8 1.49
18 0.297 0.682 0.542- 4 0.97
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)
0.467411320 0.233343140 0.488688260
0.517190190 0.484840620 0.402955950
0.322868820 0.357369660 0.680745130
0.342848210 0.603940710 0.578322680
0.329287150 0.228868260 0.577526570
0.583480630 0.339790070 0.440172850
0.279113130 0.513983050 0.700780150
0.526605750 0.650389800 0.401411920
0.329281230 0.104190530 0.658832570
0.212801920 0.233598350 0.485244730
0.646652870 0.283191610 0.318239050
0.682712320 0.350466280 0.551255830
0.130864570 0.531770830 0.693974760
0.341097460 0.560585010 0.827437780
0.402688250 0.733175110 0.393178910
0.593244700 0.681968020 0.271067200
0.604951780 0.699488530 0.518804770
0.296985790 0.681558340 0.542418860
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)
0.46741132 0.23334314 0.48868826
0.51719019 0.48484062 0.40295595
0.32286882 0.35736966 0.68074513
0.34284821 0.60394071 0.57832268
0.32928715 0.22886826 0.57752657
0.58348063 0.33979007 0.44017285
0.27911313 0.51398305 0.70078015
0.52660575 0.65038980 0.40141192
0.32928123 0.10419053 0.65883257
0.21280192 0.23359835 0.48524473
0.64665287 0.28319161 0.31823905
0.68271232 0.35046628 0.55125583
0.13086457 0.53177083 0.69397476
0.34109746 0.56058501 0.82743778
0.40268825 0.73317511 0.39317891
0.59324470 0.68196802 0.27106720
0.60495178 0.69948853 0.51880477
0.29698579 0.68155834 0.54241886
position of ions in cartesian coordinates (Angst):
4.67411320 2.33343140 4.88688260
5.17190190 4.84840620 4.02955950
3.22868820 3.57369660 6.80745130
3.42848210 6.03940710 5.78322680
3.29287150 2.28868260 5.77526570
5.83480630 3.39790070 4.40172850
2.79113130 5.13983050 7.00780150
5.26605750 6.50389800 4.01411920
3.29281230 1.04190530 6.58832570
2.12801920 2.33598350 4.85244730
6.46652870 2.83191610 3.18239050
6.82712320 3.50466280 5.51255830
1.30864570 5.31770830 6.93974760
3.41097460 5.60585010 8.27437780
4.02688250 7.33175110 3.93178910
5.93244700 6.81968020 2.71067200
6.04951780 6.99488530 5.18804770
2.96985790 6.81558340 5.42418860
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
Maximum index for augmentation-charges 4052 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3703701E+03 (-0.1431270E+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 = 1049.06133572
-Hartree energ DENC = -2842.23528657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21746995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00178964
eigenvalues EBANDS = -269.39643316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.37011429 eV
energy without entropy = 370.37190393 energy(sigma->0) = 370.37071084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3653128E+03 (-0.3516009E+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 = 1049.06133572
-Hartree energ DENC = -2842.23528657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21746995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00333118
eigenvalues EBANDS = -634.71435762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.05731065 eV
energy without entropy = 5.05397947 energy(sigma->0) = 5.05620025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004969E+03 (-0.1001766E+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 = 1049.06133572
-Hartree energ DENC = -2842.23528657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21746995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02363705
eigenvalues EBANDS = -735.23159478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43962065 eV
energy without entropy = -95.46325769 energy(sigma->0) = -95.44749966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4370963E+01 (-0.4360718E+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 = 1049.06133572
-Hartree energ DENC = -2842.23528657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21746995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03626101
eigenvalues EBANDS = -739.61518205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.81058395 eV
energy without entropy = -99.84684496 energy(sigma->0) = -99.82267095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8362457E-01 (-0.8358773E-01)
number of electron 49.9999973 magnetization
augmentation part 2.6691778 magnetization
Broyden mixing:
rms(total) = 0.22152E+01 rms(broyden)= 0.22142E+01
rms(prec ) = 0.27227E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -2842.23528657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21746995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03545473
eigenvalues EBANDS = -739.69800033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89420852 eV
energy without entropy = -99.92966324 energy(sigma->0) = -99.90602676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8485351E+01 (-0.3000917E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1148798 magnetization
Broyden mixing:
rms(total) = 0.11582E+01 rms(broyden)= 0.11578E+01
rms(prec ) = 0.12943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
1.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -2944.38760316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.84996646
PAW double counting = 3097.76692439 -3036.16593678
entropy T*S EENTRO = 0.02173590
eigenvalues EBANDS = -634.19043143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40885771 eV
energy without entropy = -91.43059361 energy(sigma->0) = -91.41610301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8480172E+00 (-0.1736521E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0280211 magnetization
Broyden mixing:
rms(total) = 0.47888E+00 rms(broyden)= 0.47882E+00
rms(prec ) = 0.58793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
1.1270 1.4127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -2971.20945282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94818752
PAW double counting = 4713.64873510 -4652.16938269
entropy T*S EENTRO = 0.01841308
eigenvalues EBANDS = -608.49382763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56084052 eV
energy without entropy = -90.57925360 energy(sigma->0) = -90.56697822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3969280E+00 (-0.5560203E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0494693 magnetization
Broyden mixing:
rms(total) = 0.16451E+00 rms(broyden)= 0.16449E+00
rms(prec ) = 0.22982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1893 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -2986.85119397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19658206
PAW double counting = 5426.08497683 -5364.61187841
entropy T*S EENTRO = 0.01578759
eigenvalues EBANDS = -593.69467349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16391248 eV
energy without entropy = -90.17970007 energy(sigma->0) = -90.16917501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9475607E-01 (-0.1337578E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0529921 magnetization
Broyden mixing:
rms(total) = 0.43662E-01 rms(broyden)= 0.43640E-01
rms(prec ) = 0.91511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
2.4065 1.1063 1.1063 1.5255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3003.12112571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20331975
PAW double counting = 5712.14922102 -5650.72816079
entropy T*S EENTRO = 0.01337329
eigenvalues EBANDS = -578.28227088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06915641 eV
energy without entropy = -90.08252970 energy(sigma->0) = -90.07361417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9373822E-02 (-0.5736468E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0412837 magnetization
Broyden mixing:
rms(total) = 0.34959E-01 rms(broyden)= 0.34944E-01
rms(prec ) = 0.59500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
2.3384 2.3384 0.9398 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3012.92209767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60068517
PAW double counting = 5745.27580953 -5683.86938823
entropy T*S EENTRO = 0.01229039
eigenvalues EBANDS = -568.85356870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05978259 eV
energy without entropy = -90.07207298 energy(sigma->0) = -90.06387939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4085014E-02 (-0.1407959E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0477143 magnetization
Broyden mixing:
rms(total) = 0.13993E-01 rms(broyden)= 0.13987E-01
rms(prec ) = 0.33142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
2.6301 2.1948 0.9686 1.2011 1.1742 1.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3013.64392421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49973971
PAW double counting = 5673.09823603 -5611.64492559
entropy T*S EENTRO = 0.01232429
eigenvalues EBANDS = -568.08180475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06386760 eV
energy without entropy = -90.07619190 energy(sigma->0) = -90.06797570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1891292E-02 (-0.4625154E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0487667 magnetization
Broyden mixing:
rms(total) = 0.13778E-01 rms(broyden)= 0.13775E-01
rms(prec ) = 0.24800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5661
2.7030 2.7030 0.9489 1.2017 1.2017 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3016.43090687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59400996
PAW double counting = 5683.82871274 -5622.37047382
entropy T*S EENTRO = 0.01222370
eigenvalues EBANDS = -565.39581153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06575890 eV
energy without entropy = -90.07798260 energy(sigma->0) = -90.06983346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3627607E-02 (-0.2448711E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0462188 magnetization
Broyden mixing:
rms(total) = 0.75173E-02 rms(broyden)= 0.75145E-02
rms(prec ) = 0.14758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7350
3.9413 2.4212 2.3208 0.9372 1.0939 1.0939 1.0357 1.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3017.77185429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60384729
PAW double counting = 5677.49196570 -5616.03177666
entropy T*S EENTRO = 0.01206793
eigenvalues EBANDS = -564.07012339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06938650 eV
energy without entropy = -90.08145443 energy(sigma->0) = -90.07340915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3569041E-02 (-0.1264918E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0454346 magnetization
Broyden mixing:
rms(total) = 0.64727E-02 rms(broyden)= 0.64710E-02
rms(prec ) = 0.96533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7217
4.4832 2.4227 2.4227 1.1745 1.1745 1.0524 0.8967 0.9345 0.9345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3019.24993304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64240050
PAW double counting = 5689.46020618 -5627.99879268
entropy T*S EENTRO = 0.01203202
eigenvalues EBANDS = -562.63535544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07295554 eV
energy without entropy = -90.08498757 energy(sigma->0) = -90.07696622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2298334E-02 (-0.3366020E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0452212 magnetization
Broyden mixing:
rms(total) = 0.36875E-02 rms(broyden)= 0.36868E-02
rms(prec ) = 0.59331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
5.7121 2.7041 2.1696 1.6536 1.0766 1.0766 1.1348 1.1348 0.9331 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3019.51074783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64210960
PAW double counting = 5685.47376115 -5624.01406625
entropy T*S EENTRO = 0.01205074
eigenvalues EBANDS = -562.37484821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07525388 eV
energy without entropy = -90.08730462 energy(sigma->0) = -90.07927079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1704197E-02 (-0.5727627E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0465876 magnetization
Broyden mixing:
rms(total) = 0.31961E-02 rms(broyden)= 0.31932E-02
rms(prec ) = 0.44911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9283
6.2612 3.0933 2.5110 1.9219 1.0872 1.0872 1.1642 1.1642 1.0757 0.9224
0.9224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3019.39895270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62575621
PAW double counting = 5680.63963837 -5619.17756867
entropy T*S EENTRO = 0.01207409
eigenvalues EBANDS = -562.47439229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07695808 eV
energy without entropy = -90.08903216 energy(sigma->0) = -90.08098277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.9592852E-03 (-0.1723694E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0464216 magnetization
Broyden mixing:
rms(total) = 0.15147E-02 rms(broyden)= 0.15141E-02
rms(prec ) = 0.19263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
6.7081 3.4370 2.5136 2.1633 1.1003 1.1003 1.3681 1.1530 1.1530 0.9253
0.9253 0.8297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3019.46650908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62659089
PAW double counting = 5683.36357618 -5621.90268460
entropy T*S EENTRO = 0.01205422
eigenvalues EBANDS = -562.40743190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07791736 eV
energy without entropy = -90.08997158 energy(sigma->0) = -90.08193543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3179184E-03 (-0.5237986E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0463814 magnetization
Broyden mixing:
rms(total) = 0.77393E-03 rms(broyden)= 0.77338E-03
rms(prec ) = 0.10118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0496
7.3155 4.0363 2.5752 2.5752 1.8240 1.0883 1.0883 1.1465 1.1465 1.0341
1.0341 0.8904 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3019.42716296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62399345
PAW double counting = 5683.68119561 -5622.22009735
entropy T*S EENTRO = 0.01205583
eigenvalues EBANDS = -562.44470677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07823528 eV
energy without entropy = -90.09029111 energy(sigma->0) = -90.08225389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.1614957E-03 (-0.2189800E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0461901 magnetization
Broyden mixing:
rms(total) = 0.51974E-03 rms(broyden)= 0.51959E-03
rms(prec ) = 0.64265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9873
7.4663 4.2154 2.6245 2.3728 1.7963 1.1043 1.1043 1.1640 1.1640 1.0787
1.0787 0.9550 0.8992 0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3019.42374035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62456656
PAW double counting = 5685.22372508 -5623.76283565
entropy T*S EENTRO = 0.01205597
eigenvalues EBANDS = -562.44865530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07839677 eV
energy without entropy = -90.09045274 energy(sigma->0) = -90.08241543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1881686E-04 (-0.2073499E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0461474 magnetization
Broyden mixing:
rms(total) = 0.38625E-03 rms(broyden)= 0.38621E-03
rms(prec ) = 0.49187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0146
7.6513 4.4808 2.7056 2.3190 2.1333 1.6544 1.1025 1.1025 1.1227 1.1227
1.0901 1.0901 0.8847 0.8847 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3019.43000110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62487915
PAW double counting = 5685.11909901 -5623.65822538
entropy T*S EENTRO = 0.01205649
eigenvalues EBANDS = -562.44271068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07841559 eV
energy without entropy = -90.09047208 energy(sigma->0) = -90.08243442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3647963E-04 (-0.4825364E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0461823 magnetization
Broyden mixing:
rms(total) = 0.14624E-03 rms(broyden)= 0.14613E-03
rms(prec ) = 0.19203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0224
7.8418 4.7381 2.9851 2.5227 2.2083 1.6550 1.1033 1.1033 1.1326 1.1326
1.1250 1.1250 0.9523 0.9523 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3019.42758185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62477733
PAW double counting = 5684.62679122 -5623.16579042
entropy T*S EENTRO = 0.01205882
eigenvalues EBANDS = -562.44519409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07845207 eV
energy without entropy = -90.09051089 energy(sigma->0) = -90.08247168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8136702E-05 (-0.2150724E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0461823 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.06133572
-Hartree energ DENC = -3019.42214166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62450632
PAW double counting = 5684.46454856 -5623.00345336
entropy T*S EENTRO = 0.01205930
eigenvalues EBANDS = -562.45046628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07846021 eV
energy without entropy = -90.09051951 energy(sigma->0) = -90.08247997
--------------------------------------------------------------------------------------------------------
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 -79.5772 2 -79.4368 3 -79.7880 4 -79.9333 5 -93.1452
6 -92.9733 7 -93.1629 8 -92.5952 9 -39.7165 10 -39.6626
11 -39.4804 12 -39.4954 13 -39.7895 14 -39.6876 15 -39.6396
16 -39.1353 17 -39.4503 18 -44.2398
E-fermi : -5.5805 XC(G=0): -2.6183 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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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-16.737 20.536 0.060 0.025 -0.015 -0.076 -0.032 0.019
-0.047 0.060 -10.239 0.018 -0.044 12.646 -0.024 0.058
-0.020 0.025 0.018 -10.232 0.062 -0.024 12.636 -0.083
0.012 -0.015 -0.044 0.062 -10.309 0.058 -0.083 12.739
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0.025 -0.032 -0.024 12.636 -0.083 0.033 -15.524 0.112
-0.015 0.019 0.058 -0.083 12.739 -0.078 0.112 -15.663
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.165 0.068 -0.040 0.067 0.028 -0.016
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0.165 0.154 2.286 -0.039 0.085 0.296 -0.026 0.060
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-0.016 -0.007 0.060 -0.084 0.393 0.017 -0.023 0.072
------------------------ 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 -66.29946 1221.19310 -105.83446 -46.49027 -129.17149 -681.69938
Hartree 705.52895 1605.29882 708.59717 -23.89633 -67.08371 -492.03148
E(xc) -204.40255 -203.52063 -204.50745 -0.06682 -0.24725 -0.47551
Local -1225.65806 -3370.36039 -1197.76432 62.56639 185.59204 1163.42300
n-local 14.97343 16.70507 16.21011 -1.37404 -0.28258 1.29882
augment 7.84206 5.96472 8.08298 0.67483 0.62325 0.18280
Kinetic 758.61982 713.15164 765.96682 9.28968 10.36124 7.81567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8627578 -4.0346138 -1.7160886 0.7034361 -0.2084949 -1.4860765
in kB -2.9844683 -6.4641667 -2.7494783 1.1270293 -0.3340458 -2.3809580
external PRESSURE = -4.0660378 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
-----------------------------------------------------------------------------------------------
-.524E+02 0.196E+03 0.649E+02 0.572E+02 -.215E+03 -.729E+02 -.493E+01 0.194E+02 0.807E+01 0.201E-03 -.460E-03 -.212E-03
-.448E+02 -.352E+02 0.141E+03 0.305E+02 0.322E+02 -.148E+03 0.143E+02 0.313E+01 0.732E+01 0.545E-03 0.276E-03 0.163E-03
0.552E+02 0.746E+02 -.178E+03 -.474E+02 -.811E+02 0.194E+03 -.787E+01 0.651E+01 -.162E+02 -.117E-05 -.247E-03 -.759E-05
0.342E+02 -.138E+03 -.115E+02 -.444E+01 0.124E+03 0.288E+01 -.298E+02 0.140E+02 0.866E+01 0.655E-03 0.115E-03 -.619E-04
0.112E+03 0.146E+03 -.915E+01 -.115E+03 -.148E+03 0.827E+01 0.252E+01 0.227E+01 0.834E+00 -.892E-04 -.849E-04 0.463E-04
-.170E+03 0.583E+02 0.441E+02 0.174E+03 -.591E+02 -.444E+02 -.386E+01 0.779E+00 0.258E+00 0.480E-03 -.851E-03 0.103E-03
0.108E+03 -.652E+02 -.145E+03 -.110E+03 0.678E+02 0.147E+03 0.155E+01 -.256E+01 -.155E+01 0.219E-03 0.226E-03 -.349E-03
-.555E+02 -.146E+03 0.601E+02 0.587E+02 0.151E+03 -.619E+02 -.273E+01 -.501E+01 0.158E+01 0.268E-04 0.102E-02 0.772E-04
0.933E+01 0.430E+02 -.259E+02 -.930E+01 -.456E+02 0.277E+02 -.663E-02 0.266E+01 -.174E+01 -.229E-04 -.409E-04 -.356E-04
0.456E+02 0.157E+02 0.273E+02 -.482E+02 -.156E+02 -.293E+02 0.247E+01 -.968E-01 0.198E+01 -.117E-04 -.337E-04 0.639E-05
-.321E+02 0.218E+02 0.399E+02 0.334E+02 -.230E+02 -.426E+02 -.135E+01 0.121E+01 0.263E+01 0.520E-04 -.817E-04 0.117E-05
-.468E+02 0.442E+01 -.273E+02 0.489E+02 -.408E+01 0.296E+02 -.207E+01 -.181E+00 -.233E+01 0.598E-04 -.430E-04 -.164E-04
0.511E+02 -.108E+02 -.121E+02 -.542E+02 0.111E+02 0.121E+02 0.309E+01 -.377E+00 0.167E+00 -.257E-04 0.217E-05 0.102E-04
-.756E+01 -.195E+02 -.489E+02 0.881E+01 0.205E+02 0.517E+02 -.138E+01 -.103E+01 -.271E+01 0.270E-05 0.376E-04 0.748E-05
0.207E+02 -.376E+02 0.228E+02 -.232E+02 0.392E+02 -.233E+02 0.240E+01 -.177E+01 0.255E+00 0.737E-04 0.344E-04 0.391E-04
-.222E+02 -.212E+02 0.384E+02 0.237E+02 0.219E+02 -.410E+02 -.131E+01 -.634E+00 0.267E+01 0.733E-05 0.825E-04 0.242E-04
-.340E+02 -.287E+02 -.223E+02 0.356E+02 0.297E+02 0.246E+02 -.159E+01 -.102E+01 -.244E+01 -.654E-04 0.509E-04 -.572E-04
0.558E+02 -.880E+02 0.310E+02 -.597E+02 0.946E+02 -.342E+02 0.373E+01 -.670E+01 0.325E+01 0.268E-03 -.320E-03 0.169E-03
-----------------------------------------------------------------------------------------------
0.268E+02 -.306E+02 -.107E+02 -.213E-13 0.000E+00 0.000E+00 -.268E+02 0.306E+02 0.107E+02 0.237E-02 -.322E-03 -.940E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67411 2.33343 4.88688 -0.111642 0.032809 0.034239
5.17190 4.84841 4.02956 -0.001179 0.079909 -0.035353
3.22869 3.57370 6.80745 -0.073009 0.017523 -0.002366
3.42848 6.03941 5.78323 0.009149 0.176198 0.006322
3.29287 2.28868 5.77527 0.089769 0.035758 -0.050287
5.83481 3.39790 4.40173 0.002848 -0.002748 -0.061661
2.79113 5.13983 7.00780 -0.134041 -0.017963 0.223832
5.26606 6.50390 4.01412 0.395326 -0.046717 -0.198223
3.29281 1.04191 6.58833 0.025826 0.054147 -0.011374
2.12802 2.33598 4.85245 -0.064667 -0.002484 -0.019835
6.46653 2.83192 3.18239 -0.006405 -0.035420 -0.021405
6.82712 3.50466 5.51256 -0.018085 0.154175 -0.033746
1.30865 5.31771 6.93975 0.010357 -0.105898 0.169580
3.41097 5.60585 8.27438 -0.132225 -0.103201 0.121090
4.02688 7.33175 3.93179 -0.118229 -0.151629 -0.196402
5.93245 6.81968 2.71067 0.195171 0.035140 0.100486
6.04952 6.99489 5.18805 0.046218 -0.014659 -0.124563
2.96986 6.81558 5.42419 -0.115180 -0.104939 0.099667
-----------------------------------------------------------------------------------
total drift: -0.005975 0.000164 -0.003157
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0784602077 eV
energy without entropy= -90.0905195083 energy(sigma->0) = -90.08247997
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.212
2 1.232 2.975 0.005 4.212
3 1.236 2.974 0.005 4.214
4 1.244 2.965 0.010 4.219
5 0.672 0.955 0.303 1.930
6 0.670 0.955 0.308 1.933
7 0.675 0.965 0.304 1.945
8 0.681 0.958 0.206 1.844
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.154
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.315
User time (sec): 159.103
System time (sec): 1.212
Elapsed time (sec): 160.646
Maximum memory used (kb): 896976.
Average memory used (kb): N/A
Minor page faults: 152831
Major page faults: 0
Voluntary context switches: 3832