iterations/neb0_image05_iter92_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:46:06
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 0.471 0.225 0.490- 5 1.63 6 1.67
2 0.531 0.482 0.420- 6 1.62 8 1.69
3 0.326 0.357 0.675- 7 1.62 5 1.67
4 0.342 0.596 0.544- 18 0.99 7 1.70 8 2.03
5 0.332 0.223 0.575- 10 1.49 9 1.50 1 1.63 3 1.67
6 0.590 0.333 0.445- 11 1.48 12 1.49 2 1.62 1 1.67
7 0.288 0.515 0.682- 14 1.48 13 1.48 3 1.62 4 1.70
8 0.501 0.648 0.429- 17 1.49 16 1.50 15 1.59 2 1.69 4 2.03
9 0.326 0.101 0.661- 5 1.50
10 0.215 0.231 0.484- 5 1.49
11 0.650 0.280 0.321- 6 1.48
12 0.688 0.332 0.558- 6 1.49
13 0.142 0.541 0.673- 7 1.48
14 0.357 0.574 0.798- 7 1.48
15 0.403 0.774 0.435- 8 1.59
16 0.532 0.675 0.285- 8 1.50
17 0.599 0.696 0.529- 8 1.49
18 0.316 0.690 0.527- 4 0.99
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)
0.471326840 0.225241940 0.489622810
0.531297430 0.481970420 0.419972080
0.326475480 0.357079010 0.674872260
0.341876280 0.595810570 0.543818130
0.332495600 0.223338580 0.575266090
0.589910830 0.333479720 0.445409110
0.287711550 0.514589870 0.682459930
0.500735460 0.648122500 0.428541970
0.326260850 0.100715790 0.660853330
0.214932960 0.231390230 0.483890020
0.650035570 0.279658910 0.320803400
0.687899610 0.331768550 0.557752590
0.142212270 0.540575070 0.673321310
0.357303450 0.574362020 0.798416070
0.403018270 0.773606810 0.435413620
0.531590860 0.674565010 0.284658080
0.599033070 0.696332830 0.529017000
0.315969720 0.689910110 0.526970200
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)
0.47132684 0.22524194 0.48962281
0.53129743 0.48197042 0.41997208
0.32647548 0.35707901 0.67487226
0.34187628 0.59581057 0.54381813
0.33249560 0.22333858 0.57526609
0.58991083 0.33347972 0.44540911
0.28771155 0.51458987 0.68245993
0.50073546 0.64812250 0.42854197
0.32626085 0.10071579 0.66085333
0.21493296 0.23139023 0.48389002
0.65003557 0.27965891 0.32080340
0.68789961 0.33176855 0.55775259
0.14221227 0.54057507 0.67332131
0.35730345 0.57436202 0.79841607
0.40301827 0.77360681 0.43541362
0.53159086 0.67456501 0.28465808
0.59903307 0.69633283 0.52901700
0.31596972 0.68991011 0.52697020
position of ions in cartesian coordinates (Angst):
4.71326840 2.25241940 4.89622810
5.31297430 4.81970420 4.19972080
3.26475480 3.57079010 6.74872260
3.41876280 5.95810570 5.43818130
3.32495600 2.23338580 5.75266090
5.89910830 3.33479720 4.45409110
2.87711550 5.14589870 6.82459930
5.00735460 6.48122500 4.28541970
3.26260850 1.00715790 6.60853330
2.14932960 2.31390230 4.83890020
6.50035570 2.79658910 3.20803400
6.87899610 3.31768550 5.57752590
1.42212270 5.40575070 6.73321310
3.57303450 5.74362020 7.98416070
4.03018270 7.73606810 4.35413620
5.31590860 6.74565010 2.84658080
5.99033070 6.96332830 5.29017000
3.15969720 6.89910110 5.26970200
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3738176E+03 (-0.1431197E+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 = 1138.34787539
-Hartree energ DENC = -2929.95943881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67371698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00024656
eigenvalues EBANDS = -267.96910974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.81761524 eV
energy without entropy = 373.81786181 energy(sigma->0) = 373.81769743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.3707838E+03 (-0.3584730E+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 = 1138.34787539
-Hartree energ DENC = -2929.95943881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67371698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00412878
eigenvalues EBANDS = -638.75732686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.03377346 eV
energy without entropy = 3.02964468 energy(sigma->0) = 3.03239720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.9726545E+02 (-0.9692586E+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 = 1138.34787539
-Hartree energ DENC = -2929.95943881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67371698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177201
eigenvalues EBANDS = -736.03041999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.23167643 eV
energy without entropy = -94.24344844 energy(sigma->0) = -94.23560043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.4534356E+01 (-0.4523476E+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 = 1138.34787539
-Hartree energ DENC = -2929.95943881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67371698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159783
eigenvalues EBANDS = -740.56460180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.76603244 eV
energy without entropy = -98.77763026 energy(sigma->0) = -98.76989838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9825005E-01 (-0.9820221E-01)
number of electron 50.0000018 magnetization
augmentation part 2.6624326 magnetization
Broyden mixing:
rms(total) = 0.21886E+01 rms(broyden)= 0.21876E+01
rms(prec ) = 0.26906E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -2929.95943881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67371698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -740.66285150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.86428249 eV
energy without entropy = -98.87587996 energy(sigma->0) = -98.86814831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8336994E+01 (-0.2860705E+01)
number of electron 50.0000015 magnetization
augmentation part 2.1173348 magnetization
Broyden mixing:
rms(total) = 0.11219E+01 rms(broyden)= 0.11215E+01
rms(prec ) = 0.12628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
1.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3028.60292319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16853844
PAW double counting = 3066.45369867 -3004.78774027
entropy T*S EENTRO = 0.01508565
eigenvalues EBANDS = -638.75697475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52728886 eV
energy without entropy = -90.54237451 energy(sigma->0) = -90.53231741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8835763E+00 (-0.1802550E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0297717 magnetization
Broyden mixing:
rms(total) = 0.46830E+00 rms(broyden)= 0.46824E+00
rms(prec ) = 0.57752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
1.1339 1.4355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3054.82833118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27129149
PAW double counting = 4625.57236636 -4564.02120826
entropy T*S EENTRO = 0.01317388
eigenvalues EBANDS = -613.63403143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64371255 eV
energy without entropy = -89.65688643 energy(sigma->0) = -89.64810384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3918299E+00 (-0.6238775E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0500674 magnetization
Broyden mixing:
rms(total) = 0.15542E+00 rms(broyden)= 0.15540E+00
rms(prec ) = 0.21946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
2.1410 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3069.63859289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49641055
PAW double counting = 5317.87041333 -5256.31464755
entropy T*S EENTRO = 0.01191882
eigenvalues EBANDS = -599.66041145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25188261 eV
energy without entropy = -89.26380143 energy(sigma->0) = -89.25585555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8289998E-01 (-0.1234002E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0550278 magnetization
Broyden mixing:
rms(total) = 0.44720E-01 rms(broyden)= 0.44698E-01
rms(prec ) = 0.93666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.3689 1.1691 1.1691 1.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3084.51303364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41475160
PAW double counting = 5566.47184748 -5504.95887540
entropy T*S EENTRO = 0.01196609
eigenvalues EBANDS = -585.57866536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16898264 eV
energy without entropy = -89.18094873 energy(sigma->0) = -89.17297133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1242613E-01 (-0.5100951E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0428526 magnetization
Broyden mixing:
rms(total) = 0.34273E-01 rms(broyden)= 0.34259E-01
rms(prec ) = 0.61694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
2.3422 2.3422 0.9051 1.1336 1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3093.66867867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80407684
PAW double counting = 5623.40820380 -5561.91567750
entropy T*S EENTRO = 0.01222677
eigenvalues EBANDS = -576.77973433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15655651 eV
energy without entropy = -89.16878328 energy(sigma->0) = -89.16063210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1350281E-02 (-0.1077387E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0482723 magnetization
Broyden mixing:
rms(total) = 0.11683E-01 rms(broyden)= 0.11677E-01
rms(prec ) = 0.33316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5641
2.7426 2.2398 0.9557 1.1412 1.1527 1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3095.42692444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74952986
PAW double counting = 5559.57295948 -5498.03976634
entropy T*S EENTRO = 0.01219714
eigenvalues EBANDS = -575.00892907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15790679 eV
energy without entropy = -89.17010393 energy(sigma->0) = -89.16197250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2162409E-02 (-0.3528054E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0492667 magnetization
Broyden mixing:
rms(total) = 0.12676E-01 rms(broyden)= 0.12674E-01
rms(prec ) = 0.24192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6083
2.7458 2.7458 0.9349 1.2848 1.2848 1.1311 1.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3098.07152118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82550962
PAW double counting = 5562.06868079 -5500.52766912
entropy T*S EENTRO = 0.01221088
eigenvalues EBANDS = -572.45030678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16006920 eV
energy without entropy = -89.17228007 energy(sigma->0) = -89.16413949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.6000651E-02 (-0.2690381E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0473934 magnetization
Broyden mixing:
rms(total) = 0.72553E-02 rms(broyden)= 0.72518E-02
rms(prec ) = 0.12989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7234
3.9743 2.4210 2.2609 0.9249 1.1021 1.1021 1.0008 1.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3099.73177025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83303572
PAW double counting = 5555.06361054 -5493.51824100
entropy T*S EENTRO = 0.01228882
eigenvalues EBANDS = -570.80802026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16606985 eV
energy without entropy = -89.17835867 energy(sigma->0) = -89.17016612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2341796E-02 (-0.7992748E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0468141 magnetization
Broyden mixing:
rms(total) = 0.56100E-02 rms(broyden)= 0.56093E-02
rms(prec ) = 0.89841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7948
4.7990 2.5831 2.3276 1.1952 1.1952 0.9066 1.0792 1.0336 1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3100.78290638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86505692
PAW double counting = 5563.61440870 -5502.06932450
entropy T*S EENTRO = 0.01228028
eigenvalues EBANDS = -569.79095324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16841164 eV
energy without entropy = -89.18069193 energy(sigma->0) = -89.17250507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2863547E-02 (-0.8506474E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0468562 magnetization
Broyden mixing:
rms(total) = 0.34146E-02 rms(broyden)= 0.34118E-02
rms(prec ) = 0.53309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
5.5065 2.6491 2.1816 1.4417 1.0548 1.0548 1.1501 1.1501 0.9030 0.7437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3101.03835223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86110193
PAW double counting = 5560.39125042 -5498.84767810
entropy T*S EENTRO = 0.01226188
eigenvalues EBANDS = -569.53288568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17127519 eV
energy without entropy = -89.18353707 energy(sigma->0) = -89.17536249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1096892E-02 (-0.1296012E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0473106 magnetization
Broyden mixing:
rms(total) = 0.24912E-02 rms(broyden)= 0.24907E-02
rms(prec ) = 0.38355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
6.2004 3.0126 2.4757 2.0230 1.1530 1.1530 0.9285 1.0594 1.0594 1.0566
1.0566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3100.96543877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85161674
PAW double counting = 5559.02997609 -5497.48526005
entropy T*S EENTRO = 0.01226458
eigenvalues EBANDS = -569.59855726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17237208 eV
energy without entropy = -89.18463667 energy(sigma->0) = -89.17646028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.1263061E-02 (-0.2107448E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0478113 magnetization
Broyden mixing:
rms(total) = 0.13168E-02 rms(broyden)= 0.13155E-02
rms(prec ) = 0.18994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
6.6025 3.2235 2.4170 2.2599 1.4657 1.0356 1.0356 1.1005 1.1005 0.9744
0.9744 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3100.97838281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84722392
PAW double counting = 5560.34286700 -5498.79796909
entropy T*S EENTRO = 0.01226912
eigenvalues EBANDS = -569.58266987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17363514 eV
energy without entropy = -89.18590427 energy(sigma->0) = -89.17772485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3226204E-03 (-0.4561042E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0475543 magnetization
Broyden mixing:
rms(total) = 0.10383E-02 rms(broyden)= 0.10378E-02
rms(prec ) = 0.14051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9286
7.0838 3.5046 2.5394 2.2201 1.0589 1.0589 1.3958 1.0765 1.0765 0.9367
0.9367 1.0918 1.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3100.95947146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84680348
PAW double counting = 5561.38378381 -5499.83929294
entropy T*S EENTRO = 0.01227310
eigenvalues EBANDS = -569.60108034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17395776 eV
energy without entropy = -89.18623086 energy(sigma->0) = -89.17804880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1212491E-03 (-0.1282825E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0474589 magnetization
Broyden mixing:
rms(total) = 0.44030E-03 rms(broyden)= 0.44008E-03
rms(prec ) = 0.64095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9457
7.1597 3.6179 2.4314 1.8963 1.8963 1.9258 1.0512 1.0512 1.1025 1.1025
0.9217 0.9746 1.0543 1.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3100.97243209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84743997
PAW double counting = 5561.77825249 -5500.23390472
entropy T*S EENTRO = 0.01226911
eigenvalues EBANDS = -569.58873035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17407901 eV
energy without entropy = -89.18634812 energy(sigma->0) = -89.17816872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.1147911E-03 (-0.3236648E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0474307 magnetization
Broyden mixing:
rms(total) = 0.87159E-03 rms(broyden)= 0.87110E-03
rms(prec ) = 0.11105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9932
7.5758 4.5564 2.7025 2.3688 1.9473 1.5293 1.0798 1.0798 1.1235 1.1235
0.9832 0.9832 0.8838 0.9803 0.9803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3100.97298165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84779189
PAW double counting = 5561.53787898 -5499.99359234
entropy T*S EENTRO = 0.01226435
eigenvalues EBANDS = -569.58858161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17419380 eV
energy without entropy = -89.18645815 energy(sigma->0) = -89.17828192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1947647E-04 (-0.4322830E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0474114 magnetization
Broyden mixing:
rms(total) = 0.46749E-03 rms(broyden)= 0.46745E-03
rms(prec ) = 0.59039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9476
7.6917 4.6775 2.7221 2.4686 1.9444 1.4450 1.1495 1.1495 1.1058 1.1058
0.9872 0.9872 0.9402 0.9402 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3100.96675558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84747364
PAW double counting = 5561.67740564 -5500.13308045
entropy T*S EENTRO = 0.01226764
eigenvalues EBANDS = -569.59455075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17421328 eV
energy without entropy = -89.18648092 energy(sigma->0) = -89.17830249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7618277E-05 (-0.8355312E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0474114 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.34787539
-Hartree energ DENC = -3100.96618347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84742579
PAW double counting = 5561.59703535 -5500.05270689
entropy T*S EENTRO = 0.01226992
eigenvalues EBANDS = -569.59508818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17422090 eV
energy without entropy = -89.18649082 energy(sigma->0) = -89.17831087
--------------------------------------------------------------------------------------------------------
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 -79.5273 2 -79.0626 3 -80.0998 4 -80.9757 5 -93.2710
6 -92.7846 7 -93.7347 8 -92.7433 9 -39.8127 10 -39.7172
11 -39.3560 12 -39.3009 13 -40.2575 14 -40.2584 15 -38.7572
16 -38.8353 17 -39.2006 18 -44.4967
E-fermi : -5.0782 XC(G=0): -2.5858 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4197 2.00000
2 -24.2466 2.00000
3 -23.6099 2.00000
4 -22.9681 2.00000
5 -14.6077 2.00000
6 -13.4431 2.00000
7 -13.1328 2.00000
8 -11.8877 2.00000
9 -10.7249 2.00000
10 -10.3141 2.00000
11 -9.7460 2.00000
12 -9.3140 2.00000
13 -9.2276 2.00000
14 -8.8287 2.00000
15 -8.6114 2.00000
16 -8.3615 2.00000
17 -8.1826 2.00000
18 -7.5801 2.00000
19 -7.3476 2.00000
20 -7.0816 2.00000
21 -6.6994 2.00000
22 -6.4642 2.00000
23 -6.1559 2.00000
24 -5.5860 2.00194
25 -5.2427 1.99136
26 -0.0759 -0.00000
27 0.0292 -0.00000
28 0.1194 -0.00000
29 0.6503 0.00000
30 0.8482 0.00000
31 1.1641 0.00000
32 1.3470 0.00000
33 1.4236 0.00000
34 1.5664 0.00000
35 1.7167 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4203 2.00000
2 -24.2470 2.00000
3 -23.6104 2.00000
4 -22.9685 2.00000
5 -14.6080 2.00000
6 -13.4436 2.00000
7 -13.1330 2.00000
8 -11.8884 2.00000
9 -10.7249 2.00000
10 -10.3139 2.00000
11 -9.7468 2.00000
12 -9.3144 2.00000
13 -9.2294 2.00000
14 -8.8278 2.00000
15 -8.6121 2.00000
16 -8.3619 2.00000
17 -8.1833 2.00000
18 -7.5807 2.00000
19 -7.3484 2.00000
20 -7.0831 2.00000
21 -6.7002 2.00000
22 -6.4652 2.00000
23 -6.1571 2.00000
24 -5.5871 2.00189
25 -5.2439 1.99400
26 -0.0232 -0.00000
27 0.1129 -0.00000
28 0.1755 -0.00000
29 0.6177 0.00000
30 0.7328 0.00000
31 1.0063 0.00000
32 1.1913 0.00000
33 1.4177 0.00000
34 1.5954 0.00000
35 1.6976 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.4203 2.00000
2 -24.2471 2.00000
3 -23.6104 2.00000
4 -22.9686 2.00000
5 -14.6072 2.00000
6 -13.4450 2.00000
7 -13.1340 2.00000
8 -11.8869 2.00000
9 -10.7238 2.00000
10 -10.3085 2.00000
11 -9.7477 2.00000
12 -9.3271 2.00000
13 -9.2309 2.00000
14 -8.8282 2.00000
15 -8.6109 2.00000
16 -8.3618 2.00000
17 -8.1792 2.00000
18 -7.5777 2.00000
19 -7.3446 2.00000
20 -7.0806 2.00000
21 -6.6957 2.00000
22 -6.4627 2.00000
23 -6.1587 2.00000
24 -5.5951 2.00157
25 -5.2483 2.00385
26 -0.0478 -0.00000
27 0.0482 -0.00000
28 0.2306 -0.00000
29 0.6414 0.00000
30 0.8252 0.00000
31 1.0692 0.00000
32 1.2054 0.00000
33 1.3949 0.00000
34 1.5365 0.00000
35 1.7182 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.4203 2.00000
2 -24.2471 2.00000
3 -23.6103 2.00000
4 -22.9685 2.00000
5 -14.6081 2.00000
6 -13.4434 2.00000
7 -13.1331 2.00000
8 -11.8881 2.00000
9 -10.7251 2.00000
10 -10.3144 2.00000
11 -9.7466 2.00000
12 -9.3150 2.00000
13 -9.2283 2.00000
14 -8.8292 2.00000
15 -8.6119 2.00000
16 -8.3608 2.00000
17 -8.1834 2.00000
18 -7.5811 2.00000
19 -7.3490 2.00000
20 -7.0808 2.00000
21 -6.7003 2.00000
22 -6.4662 2.00000
23 -6.1565 2.00000
24 -5.5869 2.00190
25 -5.2431 1.99224
26 -0.0520 -0.00000
27 0.0825 -0.00000
28 0.1540 -0.00000
29 0.5895 0.00000
30 0.7974 0.00000
31 1.1617 0.00000
32 1.2147 0.00000
33 1.3468 0.00000
34 1.5468 0.00000
35 1.7288 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.4203 2.00000
2 -24.2471 2.00000
3 -23.6103 2.00000
4 -22.9685 2.00000
5 -14.6071 2.00000
6 -13.4451 2.00000
7 -13.1339 2.00000
8 -11.8870 2.00000
9 -10.7233 2.00000
10 -10.3079 2.00000
11 -9.7480 2.00000
12 -9.3271 2.00000
13 -9.2322 2.00000
14 -8.8271 2.00000
15 -8.6112 2.00000
16 -8.3615 2.00000
17 -8.1795 2.00000
18 -7.5774 2.00000
19 -7.3445 2.00000
20 -7.0814 2.00000
21 -6.6958 2.00000
22 -6.4630 2.00000
23 -6.1594 2.00000
24 -5.5954 2.00156
25 -5.2486 2.00446
26 0.0461 -0.00000
27 0.0794 -0.00000
28 0.2765 0.00000
29 0.6099 0.00000
30 0.8428 0.00000
31 1.0186 0.00000
32 1.0898 0.00000
33 1.3546 0.00000
34 1.4185 0.00000
35 1.5688 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.4203 2.00000
2 -24.2471 2.00000
3 -23.6103 2.00000
4 -22.9685 2.00000
5 -14.6072 2.00000
6 -13.4450 2.00000
7 -13.1340 2.00000
8 -11.8869 2.00000
9 -10.7235 2.00000
10 -10.3084 2.00000
11 -9.7480 2.00000
12 -9.3278 2.00000
13 -9.2311 2.00000
14 -8.8282 2.00000
15 -8.6108 2.00000
16 -8.3606 2.00000
17 -8.1796 2.00000
18 -7.5780 2.00000
19 -7.3450 2.00000
20 -7.0791 2.00000
21 -6.6958 2.00000
22 -6.4641 2.00000
23 -6.1585 2.00000
24 -5.5954 2.00156
25 -5.2479 2.00306
26 -0.0161 -0.00000
27 0.0098 -0.00000
28 0.3053 0.00000
29 0.6626 0.00000
30 0.9047 0.00000
31 1.0532 0.00000
32 1.2326 0.00000
33 1.3251 0.00000
34 1.4222 0.00000
35 1.5361 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.4203 2.00000
2 -24.2470 2.00000
3 -23.6104 2.00000
4 -22.9685 2.00000
5 -14.6080 2.00000
6 -13.4436 2.00000
7 -13.1330 2.00000
8 -11.8884 2.00000
9 -10.7246 2.00000
10 -10.3138 2.00000
11 -9.7469 2.00000
12 -9.3151 2.00000
13 -9.2295 2.00000
14 -8.8280 2.00000
15 -8.6120 2.00000
16 -8.3607 2.00000
17 -8.1835 2.00000
18 -7.5809 2.00000
19 -7.3488 2.00000
20 -7.0817 2.00000
21 -6.7006 2.00000
22 -6.4663 2.00000
23 -6.1568 2.00000
24 -5.5873 2.00188
25 -5.2436 1.99346
26 -0.0649 -0.00000
27 0.1212 -0.00000
28 0.2994 0.00000
29 0.6059 0.00000
30 0.8759 0.00000
31 0.9444 0.00000
32 1.1568 0.00000
33 1.3611 0.00000
34 1.5642 0.00000
35 1.6332 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.4198 2.00000
2 -24.2467 2.00000
3 -23.6100 2.00000
4 -22.9681 2.00000
5 -14.6069 2.00000
6 -13.4447 2.00000
7 -13.1337 2.00000
8 -11.8867 2.00000
9 -10.7227 2.00000
10 -10.3075 2.00000
11 -9.7478 2.00000
12 -9.3274 2.00000
13 -9.2321 2.00000
14 -8.8267 2.00000
15 -8.6107 2.00000
16 -8.3600 2.00000
17 -8.1794 2.00000
18 -7.5771 2.00000
19 -7.3443 2.00000
20 -7.0796 2.00000
21 -6.6955 2.00000
22 -6.4638 2.00000
23 -6.1586 2.00000
24 -5.5950 2.00158
25 -5.2482 2.00367
26 -0.0166 -0.00000
27 0.1052 -0.00000
28 0.3382 0.00000
29 0.6486 0.00000
30 0.9204 0.00000
31 1.1243 0.00000
32 1.2094 0.00000
33 1.2553 0.00000
34 1.4605 0.00000
35 1.5839 0.00000
--------------------------------------------------------------------------------------------------------
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
13.652 -16.726 -0.047 -0.022 0.016 0.059 0.028 -0.021
-16.726 20.521 0.060 0.029 -0.021 -0.075 -0.036 0.026
-0.047 0.060 -10.229 0.015 -0.042 12.632 -0.020 0.056
-0.022 0.029 0.015 -10.220 0.060 -0.020 12.620 -0.081
0.016 -0.021 -0.042 0.060 -10.302 0.056 -0.081 12.730
0.059 -0.075 12.632 -0.020 0.056 -15.518 0.027 -0.075
0.028 -0.036 -0.020 12.620 -0.081 0.027 -15.501 0.108
-0.021 0.026 0.056 -0.081 12.730 -0.075 0.108 -15.649
total augmentation occupancy for first ion, spin component: 1
2.999 0.566 0.163 0.079 -0.057 0.066 0.032 -0.023
0.566 0.140 0.153 0.073 -0.053 0.031 0.015 -0.010
0.163 0.153 2.279 -0.032 0.078 0.295 -0.022 0.058
0.079 0.073 -0.032 2.283 -0.113 -0.022 0.285 -0.082
-0.057 -0.053 0.078 -0.113 2.435 0.057 -0.082 0.396
0.066 0.031 0.295 -0.022 0.057 0.043 -0.006 0.016
0.032 0.015 -0.022 0.285 -0.082 -0.006 0.041 -0.023
-0.023 -0.010 0.058 -0.082 0.396 0.016 -0.023 0.072
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 18.03654 1361.30257 -240.99339 -94.92464 -127.10685 -694.47854
Hartree 778.24024 1725.50123 597.22165 -53.08190 -78.71839 -479.40209
E(xc) -204.39906 -203.36317 -204.63446 -0.00967 -0.26843 -0.67809
Local -1382.57347 -3628.69610 -952.25934 142.14963 199.44165 1156.80309
n-local 13.31921 15.43309 15.03344 -2.89027 0.74486 2.42153
augment 8.10253 5.78739 8.24860 0.78288 0.24903 0.40367
Kinetic 760.26555 712.54020 767.79361 8.52656 5.68438 13.72963
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4753969 -3.9617329 -2.0568221 0.5525963 0.0262553 -1.2007989
in kB -2.3638474 -6.3473986 -3.2953937 0.8853572 0.0420656 -1.9238928
external PRESSURE = -4.0022133 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
-----------------------------------------------------------------------------------------------
-.548E+02 0.199E+03 0.689E+02 0.615E+02 -.218E+03 -.781E+02 -.672E+01 0.192E+02 0.914E+01 0.254E-03 -.135E-02 -.648E-03
-.979E+02 -.367E+02 0.132E+03 0.927E+02 0.398E+02 -.140E+03 0.495E+01 -.308E+01 0.808E+01 -.116E-03 0.305E-03 -.684E-03
0.623E+02 0.722E+02 -.190E+03 -.549E+02 -.808E+02 0.207E+03 -.734E+01 0.846E+01 -.171E+02 -.566E-04 -.231E-03 0.645E-03
0.974E+02 -.104E+03 0.118E+02 -.879E+02 0.844E+02 -.251E+02 -.954E+01 0.190E+02 0.133E+02 -.299E-03 0.279E-03 -.177E-03
0.116E+03 0.146E+03 -.153E+02 -.119E+03 -.148E+03 0.136E+02 0.193E+01 0.244E+01 0.176E+01 -.616E-04 0.469E-04 0.770E-04
-.172E+03 0.660E+02 0.481E+02 0.175E+03 -.659E+02 -.483E+02 -.377E+01 -.353E+00 0.318E+00 -.251E-03 0.796E-03 -.470E-03
0.102E+03 -.784E+02 -.144E+03 -.105E+03 0.795E+02 0.147E+03 0.220E+01 -.113E+01 -.310E+01 -.805E-04 -.355E-03 0.291E-03
-.516E+02 -.148E+03 0.668E+02 0.603E+02 0.155E+03 -.704E+02 -.827E+01 -.707E+01 0.331E+01 0.333E-03 -.682E-03 -.348E-03
0.112E+02 0.415E+02 -.273E+02 -.112E+02 -.439E+02 0.290E+02 0.130E+00 0.259E+01 -.179E+01 -.190E-04 -.136E-03 0.158E-04
0.460E+02 0.155E+02 0.272E+02 -.484E+02 -.154E+02 -.291E+02 0.248E+01 -.162E+00 0.194E+01 -.110E-03 -.292E-04 -.101E-03
-.316E+02 0.207E+02 0.414E+02 0.329E+02 -.218E+02 -.442E+02 -.129E+01 0.116E+01 0.268E+01 0.106E-03 -.114E-03 -.163E-03
-.469E+02 0.748E+01 -.280E+02 0.490E+02 -.742E+01 0.303E+02 -.204E+01 0.627E-01 -.236E+01 0.145E-03 -.246E-04 0.514E-04
0.522E+02 -.131E+02 -.125E+02 -.556E+02 0.136E+02 0.125E+02 0.319E+01 -.569E+00 0.256E+00 -.134E-03 0.320E-05 0.413E-04
-.978E+01 -.235E+02 -.488E+02 0.113E+02 0.249E+02 0.515E+02 -.158E+01 -.131E+01 -.257E+01 0.394E-04 0.718E-04 0.130E-03
0.102E+02 -.447E+02 0.163E+02 -.112E+02 0.466E+02 -.167E+02 0.107E+01 -.210E+01 0.185E+00 0.252E-07 0.176E-03 -.484E-04
-.129E+02 -.227E+02 0.461E+02 0.136E+02 0.233E+02 -.491E+02 -.596E+00 -.538E+00 0.291E+01 0.923E-04 0.476E-04 -.126E-03
-.389E+02 -.300E+02 -.215E+02 0.411E+02 0.311E+02 0.236E+02 -.205E+01 -.104E+01 -.209E+01 0.385E-04 0.916E-04 -.389E-05
0.430E+02 -.961E+02 0.115E+02 -.453E+02 0.103E+03 -.128E+02 0.191E+01 -.724E+01 0.148E+01 -.885E-04 0.294E-03 -.325E-04
-----------------------------------------------------------------------------------------------
0.253E+02 -.284E+02 -.164E+02 -.711E-14 0.426E-13 -.888E-13 -.253E+02 0.283E+02 0.164E+02 -.209E-03 -.814E-03 -.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71327 2.25242 4.89623 -0.045074 0.114724 -0.046445
5.31297 4.81970 4.19972 -0.217600 -0.012848 0.028934
3.26475 3.57079 6.74872 -0.012728 -0.080735 -0.098035
3.41876 5.95811 5.43818 -0.003287 -0.190615 0.044444
3.32496 2.23339 5.75266 -0.109395 0.054995 0.033666
5.89911 3.33480 4.45409 0.013224 -0.222320 0.101819
2.87712 5.14590 6.82460 -0.021371 -0.031971 -0.034737
5.00735 6.48122 4.28542 0.450693 0.197611 -0.260932
3.26261 1.00716 6.60853 0.069932 0.210347 -0.072644
2.14933 2.31390 4.83890 0.021193 -0.043375 -0.009384
6.50036 2.79659 3.20803 -0.000440 -0.000771 -0.049976
6.87900 3.31769 5.57753 0.080898 0.124058 -0.012063
1.42212 5.40575 6.73321 -0.161211 -0.097925 0.286889
3.57303 5.74362 7.98416 -0.071955 0.000168 0.152328
4.03018 7.73607 4.35414 0.062804 -0.230175 -0.136812
5.31591 6.74565 2.84658 0.166960 0.051006 -0.070142
5.99033 6.96333 5.29017 0.137261 0.043782 -0.002784
3.15970 6.89910 5.26970 -0.359902 0.114047 0.145875
-----------------------------------------------------------------------------------
total drift: -0.000848 -0.011700 -0.001479
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1742208997 eV
energy without entropy= -89.1864908180 energy(sigma->0) = -89.17831087
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.966 0.005 4.210
2 1.233 2.979 0.004 4.216
3 1.236 2.970 0.005 4.211
4 1.249 2.963 0.009 4.221
5 0.672 0.950 0.299 1.920
6 0.669 0.957 0.313 1.939
7 0.679 0.958 0.289 1.927
8 0.659 0.901 0.231 1.791
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 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 0.150 0.001 0.000 0.150
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.143 0.006 0.000 0.149
--------------------------------------------------
tot 9.15 15.66 1.16 25.96
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): 160.031
User time (sec): 159.139
System time (sec): 0.892
Elapsed time (sec): 160.210
Maximum memory used (kb): 894212.
Average memory used (kb): N/A
Minor page faults: 129392
Major page faults: 0
Voluntary context switches: 4906