./iterations/neb0_image02_iter236_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 07:30:40
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 0.459 0.262 0.491- 6 1.64 5 1.64
2 0.530 0.491 0.367- 6 1.64 8 1.65
3 0.314 0.357 0.699- 5 1.64 7 1.65
4 0.262 0.610 0.604- 18 0.97 7 1.66
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.348 0.428- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.246 0.504 0.731- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.559 0.653 0.358- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.343 0.109 0.656- 5 1.49
10 0.207 0.241 0.496- 5 1.49
11 0.643 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.50
13 0.099 0.488 0.746- 7 1.49
14 0.313 0.554 0.854- 7 1.49
15 0.434 0.720 0.312- 8 1.49
16 0.670 0.681 0.262- 8 1.49
17 0.597 0.706 0.492- 8 1.50
18 0.340 0.666 0.595- 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)
0.459446170 0.261679190 0.490705680
0.530299830 0.490861170 0.366912540
0.313752540 0.356706710 0.699075580
0.261886640 0.609812170 0.604361330
0.326787470 0.239372730 0.584833940
0.583786830 0.348193470 0.428433700
0.245823710 0.503908140 0.730573870
0.559090850 0.652836850 0.357728970
0.343125290 0.109265960 0.655668200
0.206897950 0.240574130 0.496061190
0.642971990 0.267728710 0.317950690
0.683452000 0.377189990 0.536181950
0.098992270 0.488107520 0.746247290
0.312697860 0.553911870 0.854122040
0.434193160 0.719518250 0.312165490
0.670009880 0.680919470 0.262494110
0.596586340 0.706292070 0.492249580
0.340285460 0.665639660 0.595291840
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)
0.45944617 0.26167919 0.49070568
0.53029983 0.49086117 0.36691254
0.31375254 0.35670671 0.69907558
0.26188664 0.60981217 0.60436133
0.32678747 0.23937273 0.58483394
0.58378683 0.34819347 0.42843370
0.24582371 0.50390814 0.73057387
0.55909085 0.65283685 0.35772897
0.34312529 0.10926596 0.65566820
0.20689795 0.24057413 0.49606119
0.64297199 0.26772871 0.31795069
0.68345200 0.37718999 0.53618195
0.09899227 0.48810752 0.74624729
0.31269786 0.55391187 0.85412204
0.43419316 0.71951825 0.31216549
0.67000988 0.68091947 0.26249411
0.59658634 0.70629207 0.49224958
0.34028546 0.66563966 0.59529184
position of ions in cartesian coordinates (Angst):
4.59446170 2.61679190 4.90705680
5.30299830 4.90861170 3.66912540
3.13752540 3.56706710 6.99075580
2.61886640 6.09812170 6.04361330
3.26787470 2.39372730 5.84833940
5.83786830 3.48193470 4.28433700
2.45823710 5.03908140 7.30573870
5.59090850 6.52836850 3.57728970
3.43125290 1.09265960 6.55668200
2.06897950 2.40574130 4.96061190
6.42971990 2.67728710 3.17950690
6.83452000 3.77189990 5.36181950
0.98992270 4.88107520 7.46247290
3.12697860 5.53911870 8.54122040
4.34193160 7.19518250 3.12165490
6.70009880 6.80919470 2.62494110
5.96586340 7.06292070 4.92249580
3.40285460 6.65639660 5.95291840
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4063 (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) : 0.3660007E+03 (-0.1429422E+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 = 839.89861172
-Hartree energ DENC = -2635.01041118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78687272
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00009983
eigenvalues EBANDS = -271.39933294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.00065815 eV
energy without entropy = 366.00055832 energy(sigma->0) = 366.00062487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3656717E+03 (-0.3551871E+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 = 839.89861172
-Hartree energ DENC = -2635.01041118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78687272
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00370281
eigenvalues EBANDS = -637.07459906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.32899502 eV
energy without entropy = 0.32529220 energy(sigma->0) = 0.32776074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9599487E+02 (-0.9566431E+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 = 839.89861172
-Hartree energ DENC = -2635.01041118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78687272
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02162877
eigenvalues EBANDS = -733.08739791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66587788 eV
energy without entropy = -95.68750665 energy(sigma->0) = -95.67308747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4556057E+01 (-0.4545524E+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 = 839.89861172
-Hartree energ DENC = -2635.01041118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78687272
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02658702
eigenvalues EBANDS = -737.64841305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22193476 eV
energy without entropy = -100.24852179 energy(sigma->0) = -100.23079710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9080172E-01 (-0.9076768E-01)
number of electron 50.0000110 magnetization
augmentation part 2.6715980 magnetization
Broyden mixing:
rms(total) = 0.22167E+01 rms(broyden)= 0.22157E+01
rms(prec ) = 0.27290E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2635.01041118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78687272
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02627077
eigenvalues EBANDS = -737.73889852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31273648 eV
energy without entropy = -100.33900726 energy(sigma->0) = -100.32149341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8645707E+01 (-0.3100020E+01)
number of electron 50.0000089 magnetization
augmentation part 2.1079904 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
1.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2738.11829690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56203875
PAW double counting = 3096.96323725 -3035.37489084
entropy T*S EENTRO = 0.02297702
eigenvalues EBANDS = -631.25585803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66702983 eV
energy without entropy = -91.69000685 energy(sigma->0) = -91.67468883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8123960E+00 (-0.1822702E+00)
number of electron 50.0000087 magnetization
augmentation part 2.0203441 magnetization
Broyden mixing:
rms(total) = 0.48413E+00 rms(broyden)= 0.48406E+00
rms(prec ) = 0.59043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
1.1458 1.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2764.17415460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64561075
PAW double counting = 4712.26494255 -4650.78351159
entropy T*S EENTRO = 0.02158751
eigenvalues EBANDS = -606.36287140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85463386 eV
energy without entropy = -90.87622137 energy(sigma->0) = -90.86182970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3801655E+00 (-0.5543867E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0440739 magnetization
Broyden mixing:
rms(total) = 0.16954E+00 rms(broyden)= 0.16953E+00
rms(prec ) = 0.23014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.2005 1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2778.88946222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87197738
PAW double counting = 5412.64258377 -5351.15992398
entropy T*S EENTRO = 0.02133494
eigenvalues EBANDS = -592.49474119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47446837 eV
energy without entropy = -90.49580331 energy(sigma->0) = -90.48158002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8567900E-01 (-0.1359125E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0472569 magnetization
Broyden mixing:
rms(total) = 0.42842E-01 rms(broyden)= 0.42819E-01
rms(prec ) = 0.84564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
2.3998 1.1044 1.1044 1.5312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2794.90432590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91267175
PAW double counting = 5721.87038021 -5660.44377149
entropy T*S EENTRO = 0.02105938
eigenvalues EBANDS = -577.37856624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38878937 eV
energy without entropy = -90.40984875 energy(sigma->0) = -90.39580917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4839914E-02 (-0.4871281E-02)
number of electron 50.0000088 magnetization
augmentation part 2.0364847 magnetization
Broyden mixing:
rms(total) = 0.32815E-01 rms(broyden)= 0.32801E-01
rms(prec ) = 0.54464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
2.2550 2.2550 0.9227 1.1236 1.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2803.69480419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28943450
PAW double counting = 5760.50616046 -5699.09431565
entropy T*S EENTRO = 0.02068251
eigenvalues EBANDS = -568.94487000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38394946 eV
energy without entropy = -90.40463197 energy(sigma->0) = -90.39084363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3692317E-02 (-0.7698055E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0396191 magnetization
Broyden mixing:
rms(total) = 0.11954E-01 rms(broyden)= 0.11952E-01
rms(prec ) = 0.31104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
2.6621 2.0360 1.0810 1.0810 1.2051 1.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2804.18552894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21384743
PAW double counting = 5703.86071220 -5642.41418841
entropy T*S EENTRO = 0.02065974
eigenvalues EBANDS = -568.41690671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38764178 eV
energy without entropy = -90.40830152 energy(sigma->0) = -90.39452836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3053161E-02 (-0.6593148E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0433250 magnetization
Broyden mixing:
rms(total) = 0.13396E-01 rms(broyden)= 0.13387E-01
rms(prec ) = 0.23717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
2.6317 2.6317 0.9727 1.1407 1.1407 1.0377 1.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2806.65386023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28992197
PAW double counting = 5704.94844611 -5643.49058221
entropy T*S EENTRO = 0.02041107
eigenvalues EBANDS = -566.03879456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39069494 eV
energy without entropy = -90.41110601 energy(sigma->0) = -90.39749863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2618296E-02 (-0.1899779E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0412973 magnetization
Broyden mixing:
rms(total) = 0.81399E-02 rms(broyden)= 0.81378E-02
rms(prec ) = 0.15078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
3.3219 2.5378 2.0379 0.9309 1.0808 1.0808 1.0610 1.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2807.66277383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28648834
PAW double counting = 5689.05952288 -5627.59961103
entropy T*S EENTRO = 0.02036553
eigenvalues EBANDS = -565.03106805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39331324 eV
energy without entropy = -90.41367877 energy(sigma->0) = -90.40010175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3129915E-02 (-0.1332426E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0399845 magnetization
Broyden mixing:
rms(total) = 0.69911E-02 rms(broyden)= 0.69887E-02
rms(prec ) = 0.10245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
4.2576 2.4418 2.4418 1.1551 1.1551 1.0641 0.8876 0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2809.15872921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32786437
PAW double counting = 5700.07883960 -5638.61900102
entropy T*S EENTRO = 0.02023839
eigenvalues EBANDS = -563.57941820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39644315 eV
energy without entropy = -90.41668154 energy(sigma->0) = -90.40318928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1772290E-02 (-0.3141601E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0392464 magnetization
Broyden mixing:
rms(total) = 0.52190E-02 rms(broyden)= 0.52183E-02
rms(prec ) = 0.74836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
5.1205 2.6589 2.4097 1.4467 1.0576 1.0576 1.0749 1.0749 0.9473 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2809.64208820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33966498
PAW double counting = 5702.17463485 -5640.71673660
entropy T*S EENTRO = 0.02017825
eigenvalues EBANDS = -563.10763164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39821544 eV
energy without entropy = -90.41839369 energy(sigma->0) = -90.40494153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1470120E-02 (-0.1060877E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0416216 magnetization
Broyden mixing:
rms(total) = 0.41266E-02 rms(broyden)= 0.41211E-02
rms(prec ) = 0.56053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8257
5.8638 2.7844 2.5541 1.7599 1.0182 1.0182 1.1266 1.1266 0.9763 0.9763
0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2809.49458836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31963419
PAW double counting = 5694.98976896 -5633.52705097
entropy T*S EENTRO = 0.02019345
eigenvalues EBANDS = -563.24140575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39968556 eV
energy without entropy = -90.41987901 energy(sigma->0) = -90.40641671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6007529E-03 (-0.1368995E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0413029 magnetization
Broyden mixing:
rms(total) = 0.28137E-02 rms(broyden)= 0.28135E-02
rms(prec ) = 0.35440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8143
6.1247 2.8790 2.2308 2.2308 1.0468 1.0468 1.1679 1.1679 1.0025 1.0025
0.9362 0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2809.57786399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32126706
PAW double counting = 5697.31750095 -5635.85631610
entropy T*S EENTRO = 0.02020594
eigenvalues EBANDS = -563.15884310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40028631 eV
energy without entropy = -90.42049226 energy(sigma->0) = -90.40702163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3322877E-03 (-0.1050901E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0410596 magnetization
Broyden mixing:
rms(total) = 0.90882E-03 rms(broyden)= 0.90707E-03
rms(prec ) = 0.13031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9396
7.0975 3.5416 2.5395 2.2408 1.5237 1.0627 1.0627 1.1565 1.1565 1.0140
1.0140 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2809.53115443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31762608
PAW double counting = 5698.30847019 -5636.84692652
entropy T*S EENTRO = 0.02018217
eigenvalues EBANDS = -563.20257901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40061860 eV
energy without entropy = -90.42080078 energy(sigma->0) = -90.40734599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1701833E-03 (-0.3861918E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0406378 magnetization
Broyden mixing:
rms(total) = 0.76303E-03 rms(broyden)= 0.76207E-03
rms(prec ) = 0.99262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9122
7.2764 3.9067 2.6079 2.1932 1.6168 1.0639 1.0639 1.0959 1.0959 1.1013
1.1013 0.9681 0.8707 0.8088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2809.58251768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32092335
PAW double counting = 5700.86859482 -5639.40788953
entropy T*S EENTRO = 0.02017139
eigenvalues EBANDS = -563.15383405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40078878 eV
energy without entropy = -90.42096017 energy(sigma->0) = -90.40751258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3460527E-04 (-0.3740929E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0406401 magnetization
Broyden mixing:
rms(total) = 0.61954E-03 rms(broyden)= 0.61950E-03
rms(prec ) = 0.78949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9593
7.4294 4.0776 2.5514 2.5514 1.9772 1.0801 1.0801 1.4507 1.1774 1.1774
1.0991 1.0991 0.9323 0.8530 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2809.57083925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32030979
PAW double counting = 5700.31522796 -5638.85437386
entropy T*S EENTRO = 0.02018413
eigenvalues EBANDS = -563.16509507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40082339 eV
energy without entropy = -90.42100752 energy(sigma->0) = -90.40755143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.5565550E-04 (-0.1598317E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0407415 magnetization
Broyden mixing:
rms(total) = 0.35616E-03 rms(broyden)= 0.35573E-03
rms(prec ) = 0.45513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9596
7.6441 4.4029 2.8267 2.8267 2.0390 1.6216 1.0739 1.0739 1.0341 1.0341
1.1035 1.1035 0.8984 0.8984 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2809.54471104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31930853
PAW double counting = 5698.83670180 -5637.37554677
entropy T*S EENTRO = 0.02019616
eigenvalues EBANDS = -563.19059065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40087905 eV
energy without entropy = -90.42107521 energy(sigma->0) = -90.40761110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4410373E-05 (-0.3650583E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0407415 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.89861172
-Hartree energ DENC = -2809.54587687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31937398
PAW double counting = 5698.92227654 -5637.46110788
entropy T*S EENTRO = 0.02018348
eigenvalues EBANDS = -563.18949563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40088346 eV
energy without entropy = -90.42106694 energy(sigma->0) = -90.40761128
--------------------------------------------------------------------------------------------------------
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 -79.6974 2 -79.7029 3 -79.6113 4 -79.6482 5 -93.1096
6 -93.1365 7 -92.9753 8 -92.8428 9 -39.6514 10 -39.6262
11 -39.6307 12 -39.6309 13 -39.5640 14 -39.6161 15 -39.8152
16 -39.8174 17 -39.8582 18 -44.0303
E-fermi : -5.8045 XC(G=0): -2.6742 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1949 2.00000
2 -24.0046 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.574 0.040 0.019 -0.004 -0.051 -0.024 0.005
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-0.015 0.019 0.026 -10.263 0.069 -0.034 12.679 -0.092
0.003 -0.004 -0.047 0.069 -10.334 0.063 -0.092 12.773
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total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.109 0.052 -0.011 0.044 0.021 -0.005
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-0.005 -0.002 0.064 -0.095 0.396 0.018 -0.027 0.073
------------------------ 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 -18.07937 862.88403 -4.90810 8.72294 -165.59898 -601.38066
Hartree 729.58533 1308.25247 771.72620 -29.24977 -96.10232 -427.88724
E(xc) -204.12507 -203.46836 -204.29127 0.19314 -0.18475 -0.32617
Local -1289.64798 -2726.42751 -1359.06751 33.47946 253.36773 1014.84048
n-local 16.69751 16.52899 16.12306 0.19564 -0.28401 -0.25384
augment 7.14179 6.54416 8.05932 -0.77177 0.41383 0.55036
Kinetic 747.69591 724.92742 761.46495 -12.59273 8.54368 14.38406
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1988457 -3.2257460 -3.3603028 -0.0230783 0.1551907 -0.0730045
in kB -5.1251180 -5.1682171 -5.3838009 -0.0369755 0.2486430 -0.1169661
external PRESSURE = -5.2257120 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
-----------------------------------------------------------------------------------------------
-.387E+02 0.157E+03 0.522E+02 0.400E+02 -.170E+03 -.584E+02 -.130E+01 0.130E+02 0.623E+01 0.144E-03 -.287E-03 0.697E-03
-.122E+02 -.412E+02 0.125E+03 -.404E+01 0.369E+02 -.135E+03 0.163E+02 0.420E+01 0.105E+02 0.106E-02 0.450E-03 0.402E-03
0.165E+02 0.701E+02 -.163E+03 -.605E+01 -.752E+02 0.179E+03 -.105E+02 0.520E+01 -.166E+02 0.213E-03 -.715E-03 0.512E-03
0.106E+03 -.145E+03 0.514E+02 -.137E+03 0.142E+03 -.722E+02 0.308E+02 0.244E+01 0.209E+02 -.947E-03 0.825E-03 -.384E-03
0.940E+02 0.145E+03 -.588E+00 -.967E+02 -.147E+03 0.365E+00 0.276E+01 0.235E+01 0.177E+00 -.966E-03 -.739E-04 0.137E-02
-.155E+03 0.627E+02 0.311E+02 0.159E+03 -.635E+02 -.312E+02 -.390E+01 0.682E+00 0.317E-01 0.154E-02 -.705E-03 0.303E-03
0.856E+02 -.488E+02 -.139E+03 -.874E+02 0.505E+02 0.142E+03 0.179E+01 -.166E+01 -.245E+01 0.938E-04 0.215E-03 -.672E-03
-.478E+02 -.141E+03 0.457E+02 0.483E+02 0.145E+03 -.459E+02 -.536E+00 -.319E+01 0.141E+00 0.258E-03 0.161E-02 0.133E-04
0.309E+01 0.453E+02 -.222E+02 -.275E+01 -.480E+02 0.236E+02 -.350E+00 0.276E+01 -.151E+01 -.702E-04 -.106E-03 0.121E-03
0.439E+02 0.168E+02 0.264E+02 -.464E+02 -.168E+02 -.283E+02 0.252E+01 -.279E-01 0.189E+01 -.116E-03 -.544E-04 0.993E-04
-.294E+02 0.284E+02 0.351E+02 0.307E+02 -.301E+02 -.374E+02 -.126E+01 0.172E+01 0.236E+01 0.118E-03 -.140E-03 -.383E-04
-.438E+02 -.129E-01 -.270E+02 0.458E+02 0.567E+00 0.292E+02 -.207E+01 -.591E+00 -.224E+01 0.122E-03 -.504E-04 0.971E-04
0.487E+02 -.499E+00 -.180E+02 -.518E+02 0.148E+00 0.184E+02 0.317E+01 0.320E+00 -.330E+00 -.780E-04 0.741E-05 -.431E-05
-.937E+01 -.192E+02 -.447E+02 0.108E+02 0.203E+02 0.473E+02 -.140E+01 -.103E+01 -.262E+01 0.147E-04 0.621E-04 0.464E-04
0.235E+02 -.293E+02 0.218E+02 -.262E+02 0.307E+02 -.228E+02 0.265E+01 -.140E+01 0.975E+00 0.111E-04 0.159E-03 0.177E-04
-.310E+02 -.188E+02 0.277E+02 0.333E+02 0.194E+02 -.297E+02 -.233E+01 -.595E+00 0.200E+01 0.231E-04 0.138E-03 -.332E-04
-.205E+02 -.283E+02 -.251E+02 0.213E+02 0.294E+02 0.279E+02 -.811E+00 -.110E+01 -.273E+01 -.135E-04 0.137E-03 0.526E-04
-.619E+02 -.716E+02 0.586E+01 0.687E+02 0.766E+02 -.679E+01 -.670E+01 -.498E+01 0.993E+00 -.671E-03 -.318E-03 0.923E-04
-----------------------------------------------------------------------------------------------
-.287E+02 -.181E+02 -.177E+02 0.426E-13 -.142E-12 0.102E-12 0.287E+02 0.181E+02 0.177E+02 0.738E-03 0.116E-02 0.269E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59446 2.61679 4.90706 0.020673 0.022677 -0.004154
5.30300 4.90861 3.66913 0.023915 -0.050035 0.002303
3.13753 3.56707 6.99076 -0.017980 0.075036 -0.031881
2.61887 6.09812 6.04361 -0.157360 -0.073734 0.054762
3.26787 2.39373 5.84834 0.070314 -0.004083 -0.044103
5.83787 3.48193 4.28434 0.033851 -0.057853 0.025819
2.45824 5.03908 7.30574 0.011287 0.019191 -0.033216
5.59091 6.52837 3.57729 -0.037526 -0.030843 -0.023538
3.43125 1.09266 6.55668 -0.015623 0.059401 -0.039819
2.06898 2.40574 4.96061 0.013950 -0.019568 0.037147
6.42972 2.67729 3.17951 -0.031804 0.031067 0.058575
6.83452 3.77190 5.36182 -0.049684 -0.035560 -0.035650
0.98992 4.88108 7.46247 0.007699 -0.029819 0.019686
3.12698 5.53912 8.54122 -0.017703 0.019582 -0.049088
4.34193 7.19518 3.12165 -0.030920 0.022676 -0.021978
6.70010 6.80919 2.62494 0.031264 0.018099 -0.033905
5.96586 7.06292 4.92250 -0.009260 0.007254 0.058421
3.40285 6.65640 5.95292 0.154907 0.026512 0.060619
-----------------------------------------------------------------------------------
total drift: 0.004303 -0.014744 -0.021563
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4008834555 eV
energy without entropy= -90.4210669400 energy(sigma->0) = -90.40761128
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.218
2 1.235 2.972 0.005 4.212
3 1.238 2.968 0.005 4.211
4 1.244 2.949 0.010 4.202
5 0.670 0.954 0.306 1.930
6 0.669 0.955 0.308 1.932
7 0.674 0.958 0.296 1.928
8 0.687 0.982 0.204 1.874
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 156.472
User time (sec): 155.684
System time (sec): 0.788
Elapsed time (sec): 156.596
Maximum memory used (kb): 890484.
Average memory used (kb): N/A
Minor page faults: 172384
Major page faults: 0
Voluntary context switches: 2156