./iterations/neb0_image09_iter111_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 01:39:23
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 0.472 0.214 0.494- 6 1.64 5 1.64
2 0.561 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.354 0.676- 7 1.64 5 1.65
4 0.370 0.583 0.540- 7 1.64 8 1.65
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.670- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.101 0.680- 5 1.48
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.882 0.415- 18 0.75
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.305 0.852 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471963150 0.214343520 0.494319050
0.561413130 0.452142830 0.401198500
0.327411040 0.353584370 0.676107490
0.369738260 0.582862350 0.539624130
0.335420680 0.216168480 0.585653770
0.603347080 0.299457650 0.444732080
0.297005050 0.515095680 0.670209690
0.507487970 0.598941760 0.451089590
0.339095900 0.101213400 0.679577740
0.218079230 0.210339160 0.494131260
0.658953750 0.231919600 0.324982510
0.702040330 0.306810320 0.556168600
0.150694090 0.538273600 0.656872940
0.351431030 0.575016660 0.794998460
0.323004040 0.881788330 0.414725020
0.476339230 0.678314850 0.329923690
0.611852440 0.664039610 0.535073210
0.304809780 0.852205800 0.481670240
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)
0.47196315 0.21434352 0.49431905
0.56141313 0.45214283 0.40119850
0.32741104 0.35358437 0.67610749
0.36973826 0.58286235 0.53962413
0.33542068 0.21616848 0.58565377
0.60334708 0.29945765 0.44473208
0.29700505 0.51509568 0.67020969
0.50748797 0.59894176 0.45108959
0.33909590 0.10121340 0.67957774
0.21807923 0.21033916 0.49413126
0.65895375 0.23191960 0.32498251
0.70204033 0.30681032 0.55616860
0.15069409 0.53827360 0.65687294
0.35143103 0.57501666 0.79499846
0.32300404 0.88178833 0.41472502
0.47633923 0.67831485 0.32992369
0.61185244 0.66403961 0.53507321
0.30480978 0.85220580 0.48167024
position of ions in cartesian coordinates (Angst):
4.71963150 2.14343520 4.94319050
5.61413130 4.52142830 4.01198500
3.27411040 3.53584370 6.76107490
3.69738260 5.82862350 5.39624130
3.35420680 2.16168480 5.85653770
6.03347080 2.99457650 4.44732080
2.97005050 5.15095680 6.70209690
5.07487970 5.98941760 4.51089590
3.39095900 1.01213400 6.79577740
2.18079230 2.10339160 4.94131260
6.58953750 2.31919600 3.24982510
7.02040330 3.06810320 5.56168600
1.50694090 5.38273600 6.56872940
3.51431030 5.75016660 7.94998460
3.23004040 8.81788330 4.14725020
4.76339230 6.78314850 3.29923690
6.11852440 6.64039610 5.35073210
3.04809780 8.52205800 4.81670240
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1341
Maximum index for augmentation-charges 4065 (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) : 0.3748157E+03 (-0.1428205E+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 = 1079.09701290
-Hartree energ DENC = -2870.20419214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09663134
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01864394
eigenvalues EBANDS = -266.91721127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.81570275 eV
energy without entropy = 374.79705882 energy(sigma->0) = 374.80948811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723060E+03 (-0.3599662E+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 = 1079.09701290
-Hartree energ DENC = -2870.20419214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09663134
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00398186
eigenvalues EBANDS = -639.20851355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.50973840 eV
energy without entropy = 2.50575654 energy(sigma->0) = 2.50841111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9921939E+02 (-0.9888390E+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 = 1079.09701290
-Hartree energ DENC = -2870.20419214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09663134
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443362
eigenvalues EBANDS = -738.43836008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70965637 eV
energy without entropy = -96.72409000 energy(sigma->0) = -96.71446758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4536342E+01 (-0.4526979E+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 = 1079.09701290
-Hartree energ DENC = -2870.20419214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09663134
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01864603
eigenvalues EBANDS = -742.97891462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24599850 eV
energy without entropy = -101.26464453 energy(sigma->0) = -101.25221384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8960245E-01 (-0.8956316E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6998968 magnetization
Broyden mixing:
rms(total) = 0.22713E+01 rms(broyden)= 0.22704E+01
rms(prec ) = 0.27743E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -2870.20419214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09663134
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01832261
eigenvalues EBANDS = -743.06819365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33560095 eV
energy without entropy = -101.35392356 energy(sigma->0) = -101.34170849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8663614E+01 (-0.3086761E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1322568 magnetization
Broyden mixing:
rms(total) = 0.11920E+01 rms(broyden)= 0.11916E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -2972.24134178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92885420
PAW double counting = 3159.61715293 -3098.01050694
entropy T*S EENTRO = 0.01726702
eigenvalues EBANDS = -637.71557613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67198661 eV
energy without entropy = -92.68925363 energy(sigma->0) = -92.67774228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8685611E+00 (-0.1714915E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0456899 magnetization
Broyden mixing:
rms(total) = 0.47975E+00 rms(broyden)= 0.47968E+00
rms(prec ) = 0.58371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1136 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -2998.76273165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11320209
PAW double counting = 4884.03067174 -4822.55178003
entropy T*S EENTRO = 0.01533491
eigenvalues EBANDS = -612.38028665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80342549 eV
energy without entropy = -91.81876041 energy(sigma->0) = -91.80853713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766671E+00 (-0.5427472E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0646108 magnetization
Broyden mixing:
rms(total) = 0.16324E+00 rms(broyden)= 0.16323E+00
rms(prec ) = 0.22261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1951 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3014.43200405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41395853
PAW double counting = 5655.28055698 -5593.81318033
entropy T*S EENTRO = 0.01415190
eigenvalues EBANDS = -597.62240556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42675843 eV
energy without entropy = -91.44091033 energy(sigma->0) = -91.43147573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8252289E-01 (-0.1314289E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0669357 magnetization
Broyden mixing:
rms(total) = 0.42369E-01 rms(broyden)= 0.42348E-01
rms(prec ) = 0.85873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
2.4426 1.0974 1.0974 1.6923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3030.25898295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41790753
PAW double counting = 5958.39890302 -5896.98449489
entropy T*S EENTRO = 0.01412437
eigenvalues EBANDS = -582.66385670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34423554 eV
energy without entropy = -91.35835990 energy(sigma->0) = -91.34894366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.8813558E-02 (-0.4608018E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0561986 magnetization
Broyden mixing:
rms(total) = 0.30464E-01 rms(broyden)= 0.30452E-01
rms(prec ) = 0.53505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
2.4836 2.4836 0.9534 1.1651 1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3040.28179577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80949956
PAW double counting = 5971.28076341 -5909.88156358
entropy T*S EENTRO = 0.01444724
eigenvalues EBANDS = -573.00893692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33542198 eV
energy without entropy = -91.34986922 energy(sigma->0) = -91.34023772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4470764E-02 (-0.1321729E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0637194 magnetization
Broyden mixing:
rms(total) = 0.14393E-01 rms(broyden)= 0.14385E-01
rms(prec ) = 0.30062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
2.8173 1.9423 1.9423 0.9529 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3041.43093260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71120765
PAW double counting = 5889.43343447 -5827.98576933
entropy T*S EENTRO = 0.01437719
eigenvalues EBANDS = -571.81437422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33989274 eV
energy without entropy = -91.35426993 energy(sigma->0) = -91.34468514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2888235E-02 (-0.2969183E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0639068 magnetization
Broyden mixing:
rms(total) = 0.11161E-01 rms(broyden)= 0.11160E-01
rms(prec ) = 0.19396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7906
3.6701 2.5662 1.9922 0.9746 1.0334 1.1487 1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3044.53356164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81396807
PAW double counting = 5906.83495546 -5845.38529992
entropy T*S EENTRO = 0.01434682
eigenvalues EBANDS = -568.81935386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34278098 eV
energy without entropy = -91.35712779 energy(sigma->0) = -91.34756325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3876731E-02 (-0.1551329E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0613550 magnetization
Broyden mixing:
rms(total) = 0.44385E-02 rms(broyden)= 0.44351E-02
rms(prec ) = 0.88211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8831
4.4766 2.5524 2.1959 1.5413 0.9603 1.0243 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3046.15662850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82905543
PAW double counting = 5907.97948381 -5846.53101368
entropy T*S EENTRO = 0.01438904
eigenvalues EBANDS = -567.21410791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34665771 eV
energy without entropy = -91.36104675 energy(sigma->0) = -91.35145405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3494301E-02 (-0.6309822E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0610223 magnetization
Broyden mixing:
rms(total) = 0.34484E-02 rms(broyden)= 0.34463E-02
rms(prec ) = 0.54985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9114
5.4493 2.6531 2.3573 1.5169 0.9156 1.0768 1.0768 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3046.78221013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83610294
PAW double counting = 5914.75928826 -5853.31181950
entropy T*S EENTRO = 0.01441983
eigenvalues EBANDS = -566.59809750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35015201 eV
energy without entropy = -91.36457184 energy(sigma->0) = -91.35495862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1272988E-02 (-0.1260002E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0605925 magnetization
Broyden mixing:
rms(total) = 0.33879E-02 rms(broyden)= 0.33876E-02
rms(prec ) = 0.47662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9881
6.1897 2.7786 2.3706 1.9359 1.2220 1.2220 0.9571 0.9571 1.1241 1.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3046.96821236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84063391
PAW double counting = 5915.63763688 -5854.19163164
entropy T*S EENTRO = 0.01440310
eigenvalues EBANDS = -566.41641898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35142500 eV
energy without entropy = -91.36582810 energy(sigma->0) = -91.35622603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1380804E-02 (-0.3638134E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0617949 magnetization
Broyden mixing:
rms(total) = 0.20423E-02 rms(broyden)= 0.20398E-02
rms(prec ) = 0.27976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0216
6.8950 3.2590 2.5454 1.9601 1.1553 1.1553 1.2337 0.9569 0.9569 1.0598
1.0598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3046.79119491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82524669
PAW double counting = 5908.01613278 -5846.56723510
entropy T*S EENTRO = 0.01437470
eigenvalues EBANDS = -566.58229405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35280580 eV
energy without entropy = -91.36718050 energy(sigma->0) = -91.35759737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2889068E-03 (-0.5953017E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0617082 magnetization
Broyden mixing:
rms(total) = 0.11727E-02 rms(broyden)= 0.11724E-02
rms(prec ) = 0.15610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
7.0450 3.4108 2.5820 2.1801 1.5023 1.1118 1.1118 1.1243 1.1243 0.9035
0.9082 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3046.81588915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82634124
PAW double counting = 5909.73196797 -5848.28382970
entropy T*S EENTRO = 0.01439310
eigenvalues EBANDS = -566.55824226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35309471 eV
energy without entropy = -91.36748781 energy(sigma->0) = -91.35789241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.2498864E-03 (-0.4478269E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0617089 magnetization
Broyden mixing:
rms(total) = 0.11317E-02 rms(broyden)= 0.11312E-02
rms(prec ) = 0.14102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0286
7.2964 4.0973 2.5881 2.4597 1.8051 1.1524 1.1524 1.0726 1.0726 0.9103
0.9103 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3046.76779149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82395357
PAW double counting = 5908.93881632 -5847.49032448
entropy T*S EENTRO = 0.01439735
eigenvalues EBANDS = -566.60455995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35334459 eV
energy without entropy = -91.36774194 energy(sigma->0) = -91.35814371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8191317E-04 (-0.9871701E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0615303 magnetization
Broyden mixing:
rms(total) = 0.53940E-03 rms(broyden)= 0.53925E-03
rms(prec ) = 0.69719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0197
7.5841 4.2914 2.7143 2.4323 1.8784 1.0388 1.0388 1.1464 1.1464 0.9410
0.9884 0.9884 1.0437 1.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3046.77858990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82510143
PAW double counting = 5909.91585239 -5848.46781394
entropy T*S EENTRO = 0.01439525
eigenvalues EBANDS = -566.59453583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35342651 eV
energy without entropy = -91.36782175 energy(sigma->0) = -91.35822492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3113531E-04 (-0.1244459E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0614150 magnetization
Broyden mixing:
rms(total) = 0.28490E-03 rms(broyden)= 0.28414E-03
rms(prec ) = 0.38451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0048
7.7425 4.5068 2.6565 2.6565 1.6838 1.6838 0.9907 0.9907 1.1263 1.1263
1.0897 1.0897 0.9177 0.9177 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3046.78816144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82581731
PAW double counting = 5910.14284639 -5848.69490877
entropy T*S EENTRO = 0.01438970
eigenvalues EBANDS = -566.58560492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35345764 eV
energy without entropy = -91.36784734 energy(sigma->0) = -91.35825421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1904025E-04 (-0.3087533E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0614259 magnetization
Broyden mixing:
rms(total) = 0.26959E-03 rms(broyden)= 0.26956E-03
rms(prec ) = 0.34133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0139
7.8764 4.7370 2.6990 2.6990 2.0001 1.7443 1.0250 1.0250 1.1938 1.1938
1.1234 1.1234 0.9378 0.9378 0.9529 0.9529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3046.78168391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82544105
PAW double counting = 5910.25817382 -5848.81019921
entropy T*S EENTRO = 0.01439070
eigenvalues EBANDS = -566.59176323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35347668 eV
energy without entropy = -91.36786738 energy(sigma->0) = -91.35827358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.6293635E-05 (-0.1177409E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0614259 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.09701290
-Hartree energ DENC = -3046.78437197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82560940
PAW double counting = 5910.34088451 -5848.89291134
entropy T*S EENTRO = 0.01439203
eigenvalues EBANDS = -566.58924970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35348298 eV
energy without entropy = -91.36787501 energy(sigma->0) = -91.35828032
--------------------------------------------------------------------------------------------------------
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 -79.6894 2 -79.7046 3 -79.7229 4 -79.7386 5 -93.1435
6 -93.1245 7 -93.1552 8 -93.1383 9 -39.6940 10 -39.6601
11 -39.6919 12 -39.6378 13 -39.6959 14 -39.6904 15 -40.3801
16 -39.6949 17 -39.6647 18 -40.3892
E-fermi : -5.7258 XC(G=0): -2.5959 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3270 2.00000
2 -23.7994 2.00000
3 -23.7949 2.00000
4 -23.2448 2.00000
5 -14.2843 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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--------------------------------------------------------------------------------------------------------
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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-16.762 20.568 0.053 0.026 -0.003 -0.066 -0.033 0.004
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-0.020 0.026 0.013 -10.255 0.065 -0.018 12.668 -0.087
0.002 -0.003 -0.037 0.065 -10.343 0.050 -0.087 12.786
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.145 0.069 -0.009 0.059 0.028 -0.003
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0.145 0.134 2.265 -0.029 0.073 0.279 -0.019 0.051
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-0.003 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.076
------------------------ 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 84.00046 1247.65733 -252.56291 -69.79859 -60.02093 -731.92507
Hartree 792.80750 1697.46020 556.51448 -52.72157 -39.22037 -473.46296
E(xc) -204.63793 -204.05658 -204.72121 -0.03698 -0.10064 -0.64446
Local -1457.44798 -3505.28318 -889.10030 122.00175 95.36695 1180.42438
n-local 15.20485 14.51801 14.93833 -0.03864 0.22722 0.71248
augment 7.63164 6.97651 7.89312 0.03281 0.07055 0.79379
Kinetic 752.01509 732.78084 756.43959 0.38654 3.63697 24.02253
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8933237 -2.4138159 -3.0658407 -0.1746845 -0.0402346 -0.0793145
in kB -4.6356177 -3.8673611 -4.9120205 -0.2798755 -0.0644629 -0.1270758
external PRESSURE = -4.4716665 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.188E+03 0.587E+02 0.361E+02 -.205E+03 -.670E+02 -.945E+00 0.169E+02 0.831E+01 -.526E-04 0.198E-03 0.274E-03
-.119E+03 -.415E+02 0.168E+03 0.122E+03 0.426E+02 -.186E+03 -.227E+01 -.106E+01 0.186E+02 0.168E-03 0.176E-03 -.404E-03
0.734E+02 0.551E+02 -.191E+03 -.689E+02 -.601E+02 0.210E+03 -.442E+01 0.493E+01 -.188E+02 -.104E-03 0.175E-04 0.331E-03
0.942E+02 -.157E+03 0.196E+02 -.107E+03 0.167E+03 -.282E+02 0.127E+02 -.100E+02 0.854E+01 -.881E-04 0.167E-03 0.412E-04
0.113E+03 0.141E+03 -.242E+02 -.116E+03 -.143E+03 0.242E+02 0.256E+01 0.222E+01 0.289E-01 -.455E-03 0.201E-03 0.527E-03
-.168E+03 0.780E+02 0.408E+02 0.172E+03 -.790E+02 -.406E+02 -.331E+01 0.957E+00 -.130E+00 0.326E-03 0.619E-03 -.265E-03
0.111E+03 -.895E+02 -.130E+03 -.113E+03 0.911E+02 0.132E+03 0.170E+01 -.164E+01 -.213E+01 0.152E-03 -.112E-03 -.649E-04
-.793E+02 -.153E+03 0.582E+02 0.812E+02 0.156E+03 -.588E+02 -.192E+01 -.289E+01 0.642E+00 -.102E-03 -.271E-03 -.588E-05
0.833E+01 0.404E+02 -.322E+02 -.824E+01 -.429E+02 0.343E+02 -.819E-01 0.248E+01 -.203E+01 -.485E-04 -.319E-04 0.483E-04
0.459E+02 0.165E+02 0.253E+02 -.483E+02 -.167E+02 -.272E+02 0.249E+01 0.131E+00 0.195E+01 -.477E-04 0.544E-05 0.365E-04
-.299E+02 0.255E+02 0.394E+02 0.311E+02 -.270E+02 -.420E+02 -.121E+01 0.147E+01 0.261E+01 0.460E-04 0.547E-05 -.690E-04
-.459E+02 0.726E+01 -.283E+02 0.480E+02 -.713E+01 0.307E+02 -.209E+01 -.153E+00 -.235E+01 0.513E-04 0.425E-04 0.334E-04
0.513E+02 -.148E+02 -.867E+01 -.545E+02 0.153E+02 0.837E+01 0.313E+01 -.497E+00 0.286E+00 -.132E-04 -.131E-04 0.442E-04
-.509E+01 -.247E+02 -.484E+02 0.625E+01 0.260E+02 0.511E+02 -.116E+01 -.128E+01 -.268E+01 0.524E-05 0.160E-04 0.326E-04
0.477E+01 -.127E+02 0.281E+02 -.361E+01 0.147E+02 -.324E+02 -.120E+01 -.195E+01 0.445E+01 0.308E-04 -.152E-04 0.391E-04
0.102E+01 -.323E+02 0.428E+02 -.172E+01 0.340E+02 -.454E+02 0.682E+00 -.173E+01 0.265E+01 0.161E-04 0.233E-04 -.323E-04
-.398E+02 -.321E+02 -.191E+02 0.421E+02 0.335E+02 0.209E+02 -.221E+01 -.139E+01 -.177E+01 -.146E-04 0.264E-05 0.611E-05
0.166E+02 -.278E+01 -.123E+02 -.178E+02 0.868E+00 0.166E+02 0.122E+01 0.199E+01 -.444E+01 0.451E-04 0.798E-05 0.490E-05
-----------------------------------------------------------------------------------------------
-.371E+01 -.844E+01 -.138E+02 0.355E-13 0.817E-13 0.355E-13 0.368E+01 0.840E+01 0.138E+02 -.838E-04 0.104E-02 0.578E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71963 2.14344 4.94319 -0.009298 -0.027861 0.015362
5.61413 4.52143 4.01198 0.011105 -0.001266 -0.039142
3.27411 3.53584 6.76107 0.004712 -0.022998 0.018340
3.69738 5.82862 5.39624 0.030234 0.045375 -0.061757
3.35421 2.16168 5.85654 -0.006309 0.009633 0.008634
6.03347 2.99458 4.44732 0.010143 -0.014334 0.000889
2.97005 5.15096 6.70210 -0.033192 -0.013517 0.045655
5.07488 5.98942 4.51090 -0.018676 -0.002045 0.019234
3.39096 1.01213 6.79578 0.009613 0.000286 -0.009324
2.18079 2.10339 4.94131 -0.003735 -0.020288 -0.002248
6.58954 2.31920 3.24983 0.001440 -0.017221 -0.003335
7.02040 3.06810 5.56169 0.016323 -0.018932 0.008415
1.50694 5.38274 6.56873 0.006160 0.006042 -0.012589
3.51431 5.75017 7.94998 0.004674 -0.009077 0.001178
3.23004 8.81788 4.14725 -0.035226 0.006402 0.097042
4.76339 6.78315 3.29924 -0.015537 -0.001561 -0.009055
6.11852 6.64040 5.35073 0.021194 0.009780 0.019295
3.04810 8.52206 4.81670 0.006375 0.071583 -0.096594
-----------------------------------------------------------------------------------
total drift: -0.032730 -0.035585 -0.004082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3534829767 eV
energy without entropy= -91.3678750089 energy(sigma->0) = -91.35828032
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.976 0.005 4.216
2 1.236 2.976 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.236 2.976 0.005 4.216
5 0.673 0.955 0.305 1.933
6 0.672 0.958 0.307 1.937
7 0.673 0.958 0.307 1.938
8 0.673 0.957 0.306 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.711
User time (sec): 157.839
System time (sec): 0.872
Elapsed time (sec): 159.251
Maximum memory used (kb): 889920.
Average memory used (kb): N/A
Minor page faults: 173440
Major page faults: 0
Voluntary context switches: 4712