./iterations/neb0_image01_iter238_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 07:36:25
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 0.463 0.258 0.479- 5 1.64 6 1.64
2 0.556 0.477 0.350- 6 1.64 8 1.65
3 0.322 0.372 0.680- 5 1.64 7 1.65
4 0.270 0.636 0.625- 18 0.97 7 1.65
5 0.327 0.250 0.570- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.734- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.331 0.121 0.644- 5 1.49
10 0.209 0.259 0.479- 5 1.49
11 0.664 0.251 0.327- 6 1.48
12 0.683 0.370 0.543- 6 1.49
13 0.107 0.494 0.749- 7 1.49
14 0.323 0.544 0.862- 7 1.49
15 0.405 0.680 0.309- 8 1.49
16 0.647 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.358 0.676 0.613- 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)
0.462968940 0.258380660 0.478882760
0.555728170 0.477498160 0.349676920
0.322407470 0.371799000 0.680039670
0.270342950 0.635892380 0.625095240
0.327138590 0.250071140 0.570280950
0.596433970 0.337959430 0.426080230
0.254019540 0.512261330 0.733504290
0.539928130 0.641041080 0.359393110
0.330526140 0.120985910 0.644457400
0.209130310 0.259268110 0.479400890
0.664451170 0.250528200 0.327184080
0.683414130 0.370386020 0.542900610
0.107280770 0.493983890 0.749127080
0.322556760 0.544237570 0.861809960
0.405303070 0.679858250 0.309172740
0.646799000 0.706881560 0.278805400
0.553363490 0.685886100 0.502206180
0.358293290 0.675598970 0.613040370
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)
0.46296894 0.25838066 0.47888276
0.55572817 0.47749816 0.34967692
0.32240747 0.37179900 0.68003967
0.27034295 0.63589238 0.62509524
0.32713859 0.25007114 0.57028095
0.59643397 0.33795943 0.42608023
0.25401954 0.51226133 0.73350429
0.53992813 0.64104108 0.35939311
0.33052614 0.12098591 0.64445740
0.20913031 0.25926811 0.47940089
0.66445117 0.25052820 0.32718408
0.68341413 0.37038602 0.54290061
0.10728077 0.49398389 0.74912708
0.32255676 0.54423757 0.86180996
0.40530307 0.67985825 0.30917274
0.64679900 0.70688156 0.27880540
0.55336349 0.68588610 0.50220618
0.35829329 0.67559897 0.61304037
position of ions in cartesian coordinates (Angst):
4.62968940 2.58380660 4.78882760
5.55728170 4.77498160 3.49676920
3.22407470 3.71799000 6.80039670
2.70342950 6.35892380 6.25095240
3.27138590 2.50071140 5.70280950
5.96433970 3.37959430 4.26080230
2.54019540 5.12261330 7.33504290
5.39928130 6.41041080 3.59393110
3.30526140 1.20985910 6.44457400
2.09130310 2.59268110 4.79400890
6.64451170 2.50528200 3.27184080
6.83414130 3.70386020 5.42900610
1.07280770 4.93983890 7.49127080
3.22556760 5.44237570 8.61809960
4.05303070 6.79858250 3.09172740
6.46799000 7.06881560 2.78805400
5.53363490 6.85886100 5.02206180
3.58293290 6.75598970 6.13040370
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4047 (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) : 0.3653051E+03 (-0.1429690E+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 = 833.13690277
-Hartree energ DENC = -2628.11931925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82337539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00164056
eigenvalues EBANDS = -272.26233932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.30507815 eV
energy without entropy = 365.30343758 energy(sigma->0) = 365.30453129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3620680E+03 (-0.3489613E+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 = 833.13690277
-Hartree energ DENC = -2628.11931925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82337539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00270469
eigenvalues EBANDS = -634.33143390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23704769 eV
energy without entropy = 3.23434300 energy(sigma->0) = 3.23614613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9869841E+02 (-0.9835377E+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 = 833.13690277
-Hartree energ DENC = -2628.11931925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82337539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02054758
eigenvalues EBANDS = -733.04769072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46136624 eV
energy without entropy = -95.48191382 energy(sigma->0) = -95.46821543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4752477E+01 (-0.4740104E+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 = 833.13690277
-Hartree energ DENC = -2628.11931925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82337539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03029688
eigenvalues EBANDS = -737.80991688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21384309 eV
energy without entropy = -100.24413998 energy(sigma->0) = -100.22394205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9389604E-01 (-0.9385027E-01)
number of electron 50.0000039 magnetization
augmentation part 2.6714591 magnetization
Broyden mixing:
rms(total) = 0.22179E+01 rms(broyden)= 0.22168E+01
rms(prec ) = 0.27282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2628.11931925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82337539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02984858
eigenvalues EBANDS = -737.90336461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30773913 eV
energy without entropy = -100.33758771 energy(sigma->0) = -100.31768866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8616767E+01 (-0.3103520E+01)
number of electron 50.0000033 magnetization
augmentation part 2.1073975 magnetization
Broyden mixing:
rms(total) = 0.11661E+01 rms(broyden)= 0.11657E+01
rms(prec ) = 0.12981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2731.06811670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58994089
PAW double counting = 3099.85197168 -3038.26262779
entropy T*S EENTRO = 0.02177942
eigenvalues EBANDS = -631.59597365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69097219 eV
energy without entropy = -91.71275161 energy(sigma->0) = -91.69823200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7999613E+00 (-0.1825088E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0210832 magnetization
Broyden mixing:
rms(total) = 0.48393E+00 rms(broyden)= 0.48386E+00
rms(prec ) = 0.58925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1415 1.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2756.98114018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66528982
PAW double counting = 4713.91672852 -4652.43290372
entropy T*S EENTRO = 0.01962158
eigenvalues EBANDS = -606.85066086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89101088 eV
energy without entropy = -90.91063246 energy(sigma->0) = -90.89755140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3762683E+00 (-0.5518105E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0443000 magnetization
Broyden mixing:
rms(total) = 0.16785E+00 rms(broyden)= 0.16783E+00
rms(prec ) = 0.22734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2049 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2771.80202686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90048530
PAW double counting = 5424.29865864 -5362.81528320
entropy T*S EENTRO = 0.01812211
eigenvalues EBANDS = -592.88675257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51474262 eV
energy without entropy = -90.53286473 energy(sigma->0) = -90.52078332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8345247E-01 (-0.1339449E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0473827 magnetization
Broyden mixing:
rms(total) = 0.42311E-01 rms(broyden)= 0.42289E-01
rms(prec ) = 0.83489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
2.3925 1.1060 1.1060 1.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2787.69776072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93278056
PAW double counting = 5732.57871227 -5671.15109854
entropy T*S EENTRO = 0.01735847
eigenvalues EBANDS = -577.88333615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43129015 eV
energy without entropy = -90.44864862 energy(sigma->0) = -90.43707630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4677086E-02 (-0.4656119E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0363345 magnetization
Broyden mixing:
rms(total) = 0.31897E-01 rms(broyden)= 0.31883E-01
rms(prec ) = 0.53391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
2.2954 2.2954 0.9161 1.1210 1.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2796.46466913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30681927
PAW double counting = 5769.35928210 -5707.94603975
entropy T*S EENTRO = 0.01693402
eigenvalues EBANDS = -569.47099353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42661306 eV
energy without entropy = -90.44354708 energy(sigma->0) = -90.43225773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3935580E-02 (-0.7064974E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0391670 magnetization
Broyden mixing:
rms(total) = 0.12885E-01 rms(broyden)= 0.12884E-01
rms(prec ) = 0.31082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.6714 1.9346 1.0144 1.2165 1.2353 1.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2797.17216659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24285772
PAW double counting = 5713.82786069 -5652.38063795
entropy T*S EENTRO = 0.01661255
eigenvalues EBANDS = -568.73712902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43054864 eV
energy without entropy = -90.44716119 energy(sigma->0) = -90.43608616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3586939E-02 (-0.7100495E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0437296 magnetization
Broyden mixing:
rms(total) = 0.13534E-01 rms(broyden)= 0.13523E-01
rms(prec ) = 0.23304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.6238 2.5762 0.9509 1.1184 1.1184 1.0855 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2799.53175991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31380221
PAW double counting = 5713.72842971 -5652.26878744
entropy T*S EENTRO = 0.01621953
eigenvalues EBANDS = -566.46409364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43413558 eV
energy without entropy = -90.45035511 energy(sigma->0) = -90.43954209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2379770E-02 (-0.1753235E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0417467 magnetization
Broyden mixing:
rms(total) = 0.74568E-02 rms(broyden)= 0.74551E-02
rms(prec ) = 0.14498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
3.2491 2.5725 1.9613 0.9260 1.0857 1.0857 1.0921 1.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2800.45241345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30880844
PAW double counting = 5698.28790163 -5636.82777070
entropy T*S EENTRO = 0.01620985
eigenvalues EBANDS = -565.54130509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43651535 eV
energy without entropy = -90.45272520 energy(sigma->0) = -90.44191863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3091750E-02 (-0.1384037E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0404057 magnetization
Broyden mixing:
rms(total) = 0.64202E-02 rms(broyden)= 0.64170E-02
rms(prec ) = 0.97065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7076
4.3797 2.4440 2.3866 1.1416 1.1416 1.0636 0.8911 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2801.83695304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34127874
PAW double counting = 5706.75378220 -5645.29386658
entropy T*S EENTRO = 0.01606782
eigenvalues EBANDS = -564.19197020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43960710 eV
energy without entropy = -90.45567492 energy(sigma->0) = -90.44496304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1792963E-02 (-0.3391692E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0393933 magnetization
Broyden mixing:
rms(total) = 0.52523E-02 rms(broyden)= 0.52513E-02
rms(prec ) = 0.75024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
4.9858 2.5716 2.4432 1.0645 1.0645 1.3121 1.0747 1.0747 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2802.37245322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35686087
PAW double counting = 5711.42800031 -5649.97082259
entropy T*S EENTRO = 0.01596910
eigenvalues EBANDS = -563.67100850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44140006 eV
energy without entropy = -90.45736917 energy(sigma->0) = -90.44672310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1416493E-02 (-0.9683281E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0415699 magnetization
Broyden mixing:
rms(total) = 0.35627E-02 rms(broyden)= 0.35573E-02
rms(prec ) = 0.49939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8632
6.0574 2.9536 2.5550 1.8373 1.0146 1.0146 1.1171 1.1171 0.9780 0.9780
0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2802.28389479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34136432
PAW double counting = 5705.43647802 -5643.97469176
entropy T*S EENTRO = 0.01593008
eigenvalues EBANDS = -563.75005640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44281655 eV
energy without entropy = -90.45874663 energy(sigma->0) = -90.44812658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7688188E-03 (-0.1291735E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0416018 magnetization
Broyden mixing:
rms(total) = 0.32036E-02 rms(broyden)= 0.32034E-02
rms(prec ) = 0.40145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8758
6.5119 3.0911 2.4133 2.2558 1.0312 1.0312 1.1413 1.1413 1.0006 1.0006
0.9991 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2802.32275107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33905943
PAW double counting = 5706.22454498 -5644.76306064
entropy T*S EENTRO = 0.01595035
eigenvalues EBANDS = -563.70938238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44358537 eV
energy without entropy = -90.45953573 energy(sigma->0) = -90.44890216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3069356E-03 (-0.1056158E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0413852 magnetization
Broyden mixing:
rms(total) = 0.13186E-02 rms(broyden)= 0.13173E-02
rms(prec ) = 0.17127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9383
6.9614 3.5721 2.4411 2.4411 1.6837 1.0569 1.0569 1.1309 1.1309 0.9826
0.9826 0.8788 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2802.28444812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33591496
PAW double counting = 5707.21987980 -5645.75789842
entropy T*S EENTRO = 0.01594866
eigenvalues EBANDS = -563.74534315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44389231 eV
energy without entropy = -90.45984097 energy(sigma->0) = -90.44920853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1555511E-03 (-0.5379756E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0407909 magnetization
Broyden mixing:
rms(total) = 0.84244E-03 rms(broyden)= 0.84133E-03
rms(prec ) = 0.10394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9242
7.1861 3.9528 2.6489 2.2069 1.8312 1.0400 1.0400 1.1159 1.1159 1.0841
1.0841 0.9790 0.8323 0.8217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2802.33250542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33949657
PAW double counting = 5710.01954701 -5648.55850642
entropy T*S EENTRO = 0.01594319
eigenvalues EBANDS = -563.70007674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44404786 eV
energy without entropy = -90.45999105 energy(sigma->0) = -90.44936226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3437376E-04 (-0.3988209E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0407491 magnetization
Broyden mixing:
rms(total) = 0.93870E-03 rms(broyden)= 0.93860E-03
rms(prec ) = 0.11502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
7.6098 4.1496 2.5218 2.3063 2.3063 1.0712 1.0712 1.3759 1.1243 1.1243
1.1045 1.1045 0.9247 0.8500 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2802.33553443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33982784
PAW double counting = 5709.81649529 -5648.35564081
entropy T*S EENTRO = 0.01595322
eigenvalues EBANDS = -563.69723731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44408223 eV
energy without entropy = -90.46003546 energy(sigma->0) = -90.44939998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3772496E-04 (-0.7843944E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0407659 magnetization
Broyden mixing:
rms(total) = 0.54890E-03 rms(broyden)= 0.54878E-03
rms(prec ) = 0.69890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9329
7.6310 4.3417 2.8096 2.8096 2.1074 1.4818 1.0624 1.0624 1.0529 1.0529
1.1039 1.1039 0.9238 0.8239 0.8239 0.7355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2802.32200586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33940415
PAW double counting = 5708.49441669 -5647.03357710
entropy T*S EENTRO = 0.01595477
eigenvalues EBANDS = -563.71036656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44411996 eV
energy without entropy = -90.46007473 energy(sigma->0) = -90.44943822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7040110E-05 (-0.7268939E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0407659 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.13690277
-Hartree energ DENC = -2802.30940984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33867587
PAW double counting = 5708.15543408 -5646.69436557
entropy T*S EENTRO = 0.01594723
eigenvalues EBANDS = -563.72246273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44412700 eV
energy without entropy = -90.46007423 energy(sigma->0) = -90.44944274
--------------------------------------------------------------------------------------------------------
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 -79.6846 2 -79.7368 3 -79.6387 4 -79.6213 5 -93.0960
6 -93.1362 7 -92.9785 8 -92.9041 9 -39.6176 10 -39.6054
11 -39.6734 12 -39.6475 13 -39.6319 14 -39.5882 15 -39.8090
16 -39.8297 17 -39.9532 18 -43.8909
E-fermi : -5.8045 XC(G=0): -2.6606 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1922 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.035 -0.019 0.001 0.043 0.024 -0.002
-16.763 20.569 0.044 0.024 -0.002 -0.055 -0.030 0.002
-0.035 0.044 -10.242 0.017 -0.040 12.651 -0.023 0.053
-0.019 0.024 0.017 -10.255 0.067 -0.023 12.669 -0.089
0.001 -0.002 -0.040 0.067 -10.342 0.053 -0.089 12.785
0.043 -0.055 12.651 -0.023 0.053 -15.545 0.030 -0.071
0.024 -0.030 -0.023 12.669 -0.089 0.030 -15.569 0.120
-0.002 0.002 0.053 -0.089 12.785 -0.071 0.120 -15.725
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.119 0.065 -0.005 0.048 0.026 -0.002
0.578 0.140 0.112 0.061 -0.004 0.022 0.012 -0.001
0.119 0.112 2.263 -0.033 0.080 0.274 -0.023 0.054
0.065 0.061 -0.033 2.302 -0.133 -0.023 0.295 -0.091
-0.005 -0.004 0.080 -0.133 2.466 0.054 -0.091 0.412
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0.026 0.012 -0.023 0.295 -0.091 -0.007 0.044 -0.026
-0.002 -0.001 0.054 -0.091 0.412 0.016 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -13.47163 853.83769 -7.23121 -37.68717 -79.86116 -599.68959
Hartree 715.03149 1310.19290 777.08652 -44.59904 -42.99840 -424.97289
E(xc) -204.05252 -203.54852 -204.32897 0.07704 -0.08160 -0.36320
Local -1275.13633 -2722.81038 -1363.26112 89.55082 118.21813 1009.38059
n-local 16.97424 16.48886 15.93549 0.38676 -0.56618 -0.23920
augment 6.84482 6.75633 8.14139 -0.52726 0.30320 0.61837
Kinetic 742.91164 728.42503 762.89493 -7.18816 4.93842 15.28097
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3652392 -3.1250258 -3.2299107 0.0129982 -0.0475884 0.0150486
in kB -5.3917100 -5.0068456 -5.1748898 0.0208254 -0.0762450 0.0241106
external PRESSURE = -5.1911484 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.162E+03 0.558E+02 0.277E+02 -.176E+03 -.636E+02 -.482E+00 0.142E+02 0.771E+01 -.343E-03 -.932E-03 0.248E-03
-.519E+02 -.343E+02 0.143E+03 0.471E+02 0.289E+02 -.160E+03 0.480E+01 0.539E+01 0.173E+02 0.633E-03 0.359E-03 -.116E-02
0.137E+02 0.598E+02 -.138E+03 -.157E+01 -.627E+02 0.149E+03 -.121E+02 0.303E+01 -.117E+02 -.510E-05 -.357E-03 0.393E-03
0.101E+03 -.162E+03 0.293E+02 -.135E+03 0.170E+03 -.456E+02 0.334E+02 -.808E+01 0.163E+02 -.167E-02 0.108E-02 -.883E-04
0.106E+03 0.136E+03 0.151E+01 -.109E+03 -.138E+03 -.175E+01 0.279E+01 0.222E+01 0.222E+00 -.431E-03 -.451E-03 0.346E-03
-.155E+03 0.665E+02 0.155E+02 0.159E+03 -.674E+02 -.148E+02 -.375E+01 0.883E+00 -.637E+00 0.478E-03 -.587E-04 -.115E-03
0.853E+02 -.318E+02 -.141E+03 -.867E+02 0.334E+02 0.144E+03 0.150E+01 -.164E+01 -.258E+01 -.245E-03 0.127E-02 -.629E-03
-.208E+02 -.145E+03 0.392E+02 0.203E+02 0.148E+03 -.393E+02 0.503E+00 -.305E+01 0.912E-01 0.112E-03 0.303E-03 -.281E-03
0.770E+01 0.445E+02 -.226E+02 -.763E+01 -.472E+02 0.242E+02 -.729E-01 0.275E+01 -.159E+01 -.666E-04 -.148E-03 0.848E-04
0.441E+02 0.133E+02 0.274E+02 -.466E+02 -.131E+02 -.293E+02 0.248E+01 -.192E+00 0.192E+01 -.107E-03 -.546E-04 0.484E-04
-.319E+02 0.305E+02 0.308E+02 0.334E+02 -.324E+02 -.329E+02 -.147E+01 0.189E+01 0.215E+01 0.109E-03 -.131E-03 -.141E-03
-.417E+02 -.699E+00 -.306E+02 0.435E+02 0.136E+01 0.330E+02 -.183E+01 -.668E+00 -.246E+01 0.157E-03 0.687E-05 0.154E-03
0.483E+02 0.115E+01 -.179E+02 -.515E+02 -.152E+01 0.183E+02 0.315E+01 0.380E+00 -.338E+00 -.844E-04 0.635E-04 0.507E-06
-.997E+01 -.132E+02 -.459E+02 0.114E+02 0.139E+02 0.487E+02 -.145E+01 -.670E+00 -.272E+01 0.145E-04 0.958E-04 0.931E-04
0.287E+02 -.238E+02 0.237E+02 -.316E+02 0.246E+02 -.248E+02 0.287E+01 -.810E+00 0.106E+01 -.484E-04 0.738E-04 -.794E-04
-.285E+02 -.267E+02 0.237E+02 0.307E+02 0.281E+02 -.254E+02 -.224E+01 -.138E+01 0.169E+01 0.560E-04 0.776E-04 -.103E-03
-.169E+02 -.285E+02 -.247E+02 0.172E+02 0.294E+02 0.275E+02 -.351E+00 -.905E+00 -.279E+01 0.277E-04 0.124E-03 0.109E-03
-.712E+02 -.577E+02 0.619E+01 0.785E+02 0.613E+02 -.738E+01 -.734E+01 -.353E+01 0.119E+01 -.106E-02 -.296E-03 0.172E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.980E+01 -.248E+02 0.284E-13 0.284E-13 -.187E-13 0.204E+02 0.979E+01 0.248E+02 -.247E-02 0.102E-02 -.950E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62969 2.58381 4.78883 0.087878 0.039484 -0.044141
5.55728 4.77498 3.49677 0.015947 -0.004574 0.004953
3.22407 3.71799 6.80040 -0.034494 0.107017 0.064296
2.70343 6.35892 6.25095 0.014426 0.001049 -0.012628
3.27139 2.50071 5.70281 -0.035996 -0.044735 -0.023001
5.96434 3.37959 4.26080 -0.053954 -0.035444 0.039257
2.54020 5.12261 7.33504 0.042831 -0.099904 -0.017786
5.39928 6.41041 3.59393 0.000307 0.003737 -0.001711
3.30526 1.20986 6.44457 -0.007791 0.035686 -0.030369
2.09130 2.59268 4.79401 0.022738 -0.017545 0.029796
6.64451 2.50528 3.27184 -0.015075 0.002927 0.022495
6.83414 3.70386 5.42901 -0.003625 -0.006087 -0.014157
1.07281 4.93984 7.49127 0.029049 0.014003 -0.013517
3.22557 5.44238 8.61810 -0.015063 -0.005591 0.002704
4.05303 6.79858 3.09173 0.004664 0.019488 -0.017304
6.46799 7.06882 2.78805 -0.022245 -0.005123 0.017500
5.53363 6.85886 5.02206 -0.016145 -0.001283 -0.010210
3.58293 6.75599 6.13040 -0.013454 -0.003105 0.003821
-----------------------------------------------------------------------------------
total drift: 0.011396 -0.009889 0.001295
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4441269992 eV
energy without entropy= -90.4600742270 energy(sigma->0) = -90.44944274
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.236 2.974 0.005 4.214
4 1.246 2.944 0.010 4.200
5 0.670 0.956 0.309 1.936
6 0.670 0.956 0.308 1.934
7 0.674 0.959 0.298 1.931
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 160.043
User time (sec): 159.095
System time (sec): 0.948
Elapsed time (sec): 160.232
Maximum memory used (kb): 888252.
Average memory used (kb): N/A
Minor page faults: 177252
Major page faults: 0
Voluntary context switches: 4130