./iterations/neb0_image04_iter168_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 04:19:35
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 0.466 0.249 0.488- 6 1.64 5 1.64
2 0.539 0.498 0.412- 6 1.64 8 1.65
3 0.299 0.352 0.677- 5 1.64 7 1.65
4 0.295 0.592 0.569- 18 0.96 7 1.65
5 0.326 0.230 0.572- 9 1.48 10 1.50 3 1.64 1 1.64
6 0.590 0.346 0.443- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.257 0.509 0.706- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.557 0.661 0.398- 15 1.47 17 1.48 16 1.48 2 1.65
9 0.338 0.106 0.652- 5 1.48
10 0.215 0.219 0.472- 5 1.50
11 0.648 0.291 0.317- 6 1.49
12 0.692 0.344 0.553- 6 1.50
13 0.111 0.518 0.738- 7 1.49
14 0.342 0.555 0.820- 7 1.49
15 0.430 0.733 0.418- 8 1.47
16 0.608 0.691 0.262- 8 1.48
17 0.651 0.711 0.501- 8 1.48
18 0.247 0.667 0.533- 4 0.96
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)
0.465977050 0.249177870 0.487760790
0.539243380 0.498202550 0.412295920
0.298760950 0.352373360 0.677175250
0.294932910 0.591549150 0.569021310
0.325992680 0.230438270 0.571533230
0.590305690 0.345605580 0.442731710
0.256658150 0.509113930 0.706495130
0.556553980 0.661395350 0.398365850
0.338491580 0.106101940 0.651750730
0.215168040 0.219466650 0.471726470
0.648460870 0.290670170 0.317200160
0.691795690 0.344237590 0.552981360
0.111019260 0.518206820 0.738060740
0.341993590 0.554615020 0.819792140
0.429714320 0.732570190 0.417564970
0.607502270 0.691236370 0.262332940
0.650618950 0.710605990 0.501292130
0.246896690 0.666951080 0.532977230
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)
0.46597705 0.24917787 0.48776079
0.53924338 0.49820255 0.41229592
0.29876095 0.35237336 0.67717525
0.29493291 0.59154915 0.56902131
0.32599268 0.23043827 0.57153323
0.59030569 0.34560558 0.44273171
0.25665815 0.50911393 0.70649513
0.55655398 0.66139535 0.39836585
0.33849158 0.10610194 0.65175073
0.21516804 0.21946665 0.47172647
0.64846087 0.29067017 0.31720016
0.69179569 0.34423759 0.55298136
0.11101926 0.51820682 0.73806074
0.34199359 0.55461502 0.81979214
0.42971432 0.73257019 0.41756497
0.60750227 0.69123637 0.26233294
0.65061895 0.71060599 0.50129213
0.24689669 0.66695108 0.53297723
position of ions in cartesian coordinates (Angst):
4.65977050 2.49177870 4.87760790
5.39243380 4.98202550 4.12295920
2.98760950 3.52373360 6.77175250
2.94932910 5.91549150 5.69021310
3.25992680 2.30438270 5.71533230
5.90305690 3.45605580 4.42731710
2.56658150 5.09113930 7.06495130
5.56553980 6.61395350 3.98365850
3.38491580 1.06101940 6.51750730
2.15168040 2.19466650 4.71726470
6.48460870 2.90670170 3.17200160
6.91795690 3.44237590 5.52981360
1.11019260 5.18206820 7.38060740
3.41993590 5.54615020 8.19792140
4.29714320 7.32570190 4.17564970
6.07502270 6.91236370 2.62332940
6.50618950 7.10605990 5.01292130
2.46896690 6.66951080 5.32977230
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
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 : 640
total energy-change (2. order) : 0.3637721E+03 (-0.1435716E+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 = 951.05589093
-Hartree energ DENC = -2744.20580469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94733405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00129739
eigenvalues EBANDS = -275.75147141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.77206426 eV
energy without entropy = 363.77076687 energy(sigma->0) = 363.77163180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3630990E+03 (-0.3501706E+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 = 951.05589093
-Hartree energ DENC = -2744.20580469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94733405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00441650
eigenvalues EBANDS = -638.85355603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.67309875 eV
energy without entropy = 0.66868225 energy(sigma->0) = 0.67162658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9670772E+02 (-0.9640492E+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 = 951.05589093
-Hartree energ DENC = -2744.20580469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94733405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02016364
eigenvalues EBANDS = -735.57702243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03462051 eV
energy without entropy = -96.05478415 energy(sigma->0) = -96.04134172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4211197E+01 (-0.4201741E+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 = 951.05589093
-Hartree energ DENC = -2744.20580469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94733405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02515174
eigenvalues EBANDS = -739.79320709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24581707 eV
energy without entropy = -100.27096881 energy(sigma->0) = -100.25420099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7986632E-01 (-0.7983097E-01)
number of electron 50.0000103 magnetization
augmentation part 2.6857963 magnetization
Broyden mixing:
rms(total) = 0.22338E+01 rms(broyden)= 0.22327E+01
rms(prec ) = 0.27482E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2744.20580469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94733405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02483963
eigenvalues EBANDS = -739.87276130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32568339 eV
energy without entropy = -100.35052302 energy(sigma->0) = -100.33396327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) : 0.8713863E+01 (-0.3099927E+01)
number of electron 50.0000088 magnetization
augmentation part 2.1228017 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11639E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
1.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2848.49528364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69515826
PAW double counting = 3114.23497882 -3052.67555179
entropy T*S EENTRO = 0.02735480
eigenvalues EBANDS = -632.08951884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61182026 eV
energy without entropy = -91.63917506 energy(sigma->0) = -91.62093852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8669754E+00 (-0.1786641E+00)
number of electron 50.0000087 magnetization
augmentation part 2.0371530 magnetization
Broyden mixing:
rms(total) = 0.48425E+00 rms(broyden)= 0.48418E+00
rms(prec ) = 0.59445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1342 1.4179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2875.76224096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.81563972
PAW double counting = 4741.35790266 -4679.92605898
entropy T*S EENTRO = 0.02608430
eigenvalues EBANDS = -605.94721369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74484483 eV
energy without entropy = -90.77092913 energy(sigma->0) = -90.75353959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4116545E+00 (-0.5742303E-01)
number of electron 50.0000086 magnetization
augmentation part 2.0588454 magnetization
Broyden mixing:
rms(total) = 0.16187E+00 rms(broyden)= 0.16186E+00
rms(prec ) = 0.22832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
2.1746 1.1049 1.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2891.96749957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10534481
PAW double counting = 5485.97151712 -5424.55275062
entropy T*S EENTRO = 0.02634856
eigenvalues EBANDS = -590.60719274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33319031 eV
energy without entropy = -90.35953887 energy(sigma->0) = -90.34197317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9484620E-01 (-0.1325595E-01)
number of electron 50.0000086 magnetization
augmentation part 2.0625042 magnetization
Broyden mixing:
rms(total) = 0.44002E-01 rms(broyden)= 0.43979E-01
rms(prec ) = 0.92442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
2.3646 1.1150 1.1150 1.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2908.24517505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10867430
PAW double counting = 5774.22637182 -5712.86167117
entropy T*S EENTRO = 0.02649021
eigenvalues EBANDS = -575.18407634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23834411 eV
energy without entropy = -90.26483432 energy(sigma->0) = -90.24717418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9105351E-02 (-0.4946877E-02)
number of electron 50.0000085 magnetization
augmentation part 2.0515289 magnetization
Broyden mixing:
rms(total) = 0.34560E-01 rms(broyden)= 0.34544E-01
rms(prec ) = 0.60828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
2.2563 2.2563 0.9469 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2917.28200201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48461407
PAW double counting = 5814.55586959 -5753.20645097
entropy T*S EENTRO = 0.02647724
eigenvalues EBANDS = -566.49878880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22923876 eV
energy without entropy = -90.25571599 energy(sigma->0) = -90.23806450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5228246E-02 (-0.1137665E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0577562 magnetization
Broyden mixing:
rms(total) = 0.15065E-01 rms(broyden)= 0.15050E-01
rms(prec ) = 0.35824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
2.5275 2.3605 0.9803 0.9803 1.1351 1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2918.65975808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41473867
PAW double counting = 5746.08275215 -5684.68904627
entropy T*S EENTRO = 0.02600657
eigenvalues EBANDS = -565.10020217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23446700 eV
energy without entropy = -90.26047357 energy(sigma->0) = -90.24313586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1623737E-02 (-0.3688554E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0572583 magnetization
Broyden mixing:
rms(total) = 0.12121E-01 rms(broyden)= 0.12117E-01
rms(prec ) = 0.24965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
2.7662 2.5929 1.1624 1.1624 0.9495 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2921.44073277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51151394
PAW double counting = 5756.74812838 -5695.35256862
entropy T*S EENTRO = 0.02641658
eigenvalues EBANDS = -562.41989039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23609074 eV
energy without entropy = -90.26250732 energy(sigma->0) = -90.24489627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3374990E-02 (-0.1977433E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0557221 magnetization
Broyden mixing:
rms(total) = 0.73428E-02 rms(broyden)= 0.73385E-02
rms(prec ) = 0.15594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
3.4911 2.3738 2.3738 1.1335 1.1335 0.9492 0.9462 0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2922.95781132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53098517
PAW double counting = 5748.38832454 -5686.98695012
entropy T*S EENTRO = 0.02643787
eigenvalues EBANDS = -560.93149399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23946573 eV
energy without entropy = -90.26590360 energy(sigma->0) = -90.24827835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4301116E-02 (-0.1038025E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0548533 magnetization
Broyden mixing:
rms(total) = 0.45752E-02 rms(broyden)= 0.45738E-02
rms(prec ) = 0.82869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7555
4.5542 2.4998 2.4998 1.1894 1.1894 1.0494 0.8898 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2924.50116408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56316554
PAW double counting = 5754.00829798 -5692.60398572
entropy T*S EENTRO = 0.02642495
eigenvalues EBANDS = -559.42754764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24376685 eV
energy without entropy = -90.27019180 energy(sigma->0) = -90.25257516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2355803E-02 (-0.2980873E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0546497 magnetization
Broyden mixing:
rms(total) = 0.28878E-02 rms(broyden)= 0.28871E-02
rms(prec ) = 0.51372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8218
5.4883 2.6796 2.3515 1.5421 1.1164 1.1164 0.9788 0.9788 0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2924.86070859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56212423
PAW double counting = 5750.48468288 -5689.08150900
entropy T*S EENTRO = 0.02647645
eigenvalues EBANDS = -559.06823075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24612265 eV
energy without entropy = -90.27259910 energy(sigma->0) = -90.25494813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1516023E-02 (-0.2940312E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0555239 magnetization
Broyden mixing:
rms(total) = 0.23836E-02 rms(broyden)= 0.23817E-02
rms(prec ) = 0.37176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
5.8329 2.7909 2.2506 1.6938 1.0089 1.0089 1.1326 1.1326 0.9533 0.9366
0.9366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2924.72739605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54616802
PAW double counting = 5746.26648104 -5684.86152553
entropy T*S EENTRO = 0.02641820
eigenvalues EBANDS = -559.18882649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24763867 eV
energy without entropy = -90.27405688 energy(sigma->0) = -90.25644474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7398075E-03 (-0.8760127E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0555569 magnetization
Broyden mixing:
rms(total) = 0.12793E-02 rms(broyden)= 0.12788E-02
rms(prec ) = 0.20807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8221
6.2282 2.8907 2.2237 2.2237 1.0644 1.0644 1.1928 1.1928 1.0312 0.8995
0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2924.72866994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54392826
PAW double counting = 5747.34520521 -5685.94062391
entropy T*S EENTRO = 0.02641180
eigenvalues EBANDS = -559.18567203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24837848 eV
energy without entropy = -90.27479028 energy(sigma->0) = -90.25718241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.4559592E-03 (-0.6826394E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0553446 magnetization
Broyden mixing:
rms(total) = 0.99706E-03 rms(broyden)= 0.99628E-03
rms(prec ) = 0.14625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9094
6.9583 3.6608 2.5422 2.2256 1.3651 1.1096 1.1096 0.9430 0.9430 1.0276
1.0276 0.9549 0.9549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2924.74819720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54408128
PAW double counting = 5749.21079206 -5687.80664367
entropy T*S EENTRO = 0.02643169
eigenvalues EBANDS = -559.16634073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24883444 eV
energy without entropy = -90.27526613 energy(sigma->0) = -90.25764500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1702649E-03 (-0.1847977E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0552814 magnetization
Broyden mixing:
rms(total) = 0.42375E-03 rms(broyden)= 0.42349E-03
rms(prec ) = 0.65577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.1848 3.8853 2.4658 2.4658 1.0729 1.0729 1.3127 1.3127 1.1798 1.1798
0.9307 0.9307 0.9630 0.9630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2924.77274172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54514948
PAW double counting = 5750.07256613 -5688.66861445
entropy T*S EENTRO = 0.02643145
eigenvalues EBANDS = -559.14283771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24900470 eV
energy without entropy = -90.27543616 energy(sigma->0) = -90.25781519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.1232861E-03 (-0.2488604E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0552777 magnetization
Broyden mixing:
rms(total) = 0.55771E-03 rms(broyden)= 0.55726E-03
rms(prec ) = 0.72828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9686
7.5538 4.5151 2.6978 2.3955 1.9278 1.0551 1.0551 1.3548 0.9692 0.9692
1.1179 1.1179 0.9634 0.9634 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2924.76536410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54505932
PAW double counting = 5749.62991274 -5688.22585689
entropy T*S EENTRO = 0.02643126
eigenvalues EBANDS = -559.15035246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24912799 eV
energy without entropy = -90.27555925 energy(sigma->0) = -90.25793841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3005660E-04 (-0.3750113E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0552544 magnetization
Broyden mixing:
rms(total) = 0.30762E-03 rms(broyden)= 0.30758E-03
rms(prec ) = 0.39752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9162
7.5827 4.5825 2.6895 2.3234 2.1366 1.0959 1.0959 1.2260 1.1120 1.1120
1.0019 1.0019 0.9508 0.9508 0.8987 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2924.76390092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54521976
PAW double counting = 5749.87041259 -5688.46642497
entropy T*S EENTRO = 0.02643252
eigenvalues EBANDS = -559.15193916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24915805 eV
energy without entropy = -90.27559056 energy(sigma->0) = -90.25796889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8761551E-05 (-0.3889809E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0552544 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.05589093
-Hartree energ DENC = -2924.76384299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54523623
PAW double counting = 5749.82840571 -5688.42442954
entropy T*S EENTRO = 0.02643203
eigenvalues EBANDS = -559.15201038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24916681 eV
energy without entropy = -90.27559883 energy(sigma->0) = -90.25797748
--------------------------------------------------------------------------------------------------------
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 -79.6796 2 -79.5767 3 -79.5302 4 -79.5422 5 -93.0537
6 -93.0869 7 -92.9276 8 -92.5921 9 -39.5923 10 -39.5788
11 -39.6081 12 -39.6089 13 -39.4996 14 -39.3715 15 -39.6909
16 -39.5883 17 -39.6249 18 -44.0320
E-fermi : -5.6855 XC(G=0): -2.6470 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1652 2.00000
2 -23.9219 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.760 -0.038 -0.018 0.007 0.048 0.023 -0.008
-16.760 20.566 0.048 0.023 -0.008 -0.061 -0.029 0.011
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-0.018 0.023 0.020 -10.248 0.060 -0.026 12.658 -0.080
0.007 -0.008 -0.050 0.060 -10.337 0.066 -0.080 12.778
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total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.132 0.063 -0.022 0.053 0.025 -0.009
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0.132 0.124 2.285 -0.042 0.102 0.290 -0.027 0.068
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-0.009 -0.004 0.068 -0.082 0.406 0.019 -0.023 0.075
------------------------ 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 116.80855 1079.33886 -245.09364 -34.88346 -150.01732 -633.91167
Hartree 872.19760 1480.65575 571.90101 -16.94807 -86.80787 -463.03223
E(xc) -204.45437 -203.50066 -204.57315 -0.08349 -0.23439 -0.34671
Local -1577.04579 -3105.19851 -918.75430 43.36348 225.78473 1087.26111
n-local 15.67849 15.31202 16.86683 -0.70616 -0.03948 0.38268
augment 7.92995 6.28573 7.92381 0.65741 0.59747 0.22178
Kinetic 759.31941 716.41012 761.44630 8.83784 10.51911 8.82367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0331034 -3.1636324 -2.7500872 0.2375402 -0.1977591 -0.6013654
in kB -3.2573922 -5.0687001 -4.4061274 0.3805815 -0.3168452 -0.9634940
external PRESSURE = -4.2440732 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
-----------------------------------------------------------------------------------------------
-.486E+02 0.174E+03 0.639E+02 0.513E+02 -.190E+03 -.713E+02 -.273E+01 0.156E+02 0.738E+01 0.443E-03 -.104E-02 -.293E-03
-.523E+02 -.513E+02 0.990E+02 0.386E+02 0.493E+02 -.102E+03 0.138E+02 0.183E+01 0.350E+01 -.169E-03 0.185E-03 -.199E-03
0.666E+02 0.802E+02 -.164E+03 -.634E+02 -.862E+02 0.180E+03 -.320E+01 0.610E+01 -.155E+02 -.307E-03 -.612E-04 0.651E-03
0.531E+02 -.130E+03 0.388E+02 -.245E+02 0.114E+03 -.510E+02 -.286E+02 0.160E+02 0.122E+02 0.363E-03 0.217E-03 0.192E-03
0.958E+02 0.149E+03 0.268E+01 -.981E+02 -.152E+03 -.273E+01 0.220E+01 0.280E+01 0.467E-01 -.363E-03 0.817E-04 0.564E-03
-.162E+03 0.633E+02 0.396E+02 0.166E+03 -.644E+02 -.401E+02 -.364E+01 0.120E+01 0.442E+00 0.167E-03 0.762E-03 -.353E-03
0.886E+02 -.692E+02 -.153E+03 -.899E+02 0.713E+02 0.155E+03 0.134E+01 -.230E+01 -.226E+01 0.915E-04 -.353E-03 -.415E-04
-.531E+02 -.144E+03 0.493E+02 0.539E+02 0.148E+03 -.497E+02 -.689E+00 -.448E+01 0.340E+00 -.179E-03 -.519E-03 0.477E-04
0.456E+01 0.445E+02 -.253E+02 -.428E+01 -.472E+02 0.271E+02 -.277E+00 0.266E+01 -.174E+01 -.319E-04 -.138E-03 0.441E-04
0.415E+02 0.193E+02 0.297E+02 -.437E+02 -.195E+02 -.318E+02 0.230E+01 0.235E+00 0.209E+01 -.961E-04 -.559E-04 -.351E-04
-.297E+02 0.220E+02 0.406E+02 0.309E+02 -.232E+02 -.432E+02 -.124E+01 0.115E+01 0.268E+01 0.764E-04 -.103E-03 -.457E-04
-.440E+02 0.764E+01 -.275E+02 0.460E+02 -.760E+01 0.298E+02 -.209E+01 0.547E-01 -.228E+01 0.103E-03 -.229E-04 0.191E-05
0.464E+02 -.867E+01 -.221E+02 -.494E+02 0.886E+01 0.227E+02 0.305E+01 -.173E+00 -.668E+00 -.490E-04 -.279E-04 0.264E-04
-.147E+02 -.200E+02 -.461E+02 0.165E+02 0.209E+02 0.484E+02 -.184E+01 -.959E+00 -.240E+01 0.623E-05 0.331E-04 0.105E-04
0.180E+02 -.368E+02 0.115E+02 -.210E+02 0.385E+02 -.112E+02 0.276E+01 -.156E+01 -.470E+00 0.139E-04 0.103E-03 0.309E-04
-.180E+02 -.199E+02 0.389E+02 0.191E+02 0.206E+02 -.419E+02 -.106E+01 -.632E+00 0.289E+01 0.904E-05 0.858E-04 -.583E-05
-.319E+02 -.263E+02 -.204E+02 0.341E+02 0.274E+02 0.228E+02 -.199E+01 -.106E+01 -.221E+01 -.696E-04 0.543E-04 -.308E-04
0.575E+02 -.847E+02 0.373E+02 -.617E+02 0.915E+02 -.406E+02 0.405E+01 -.665E+01 0.338E+01 0.696E-04 0.420E-04 0.527E-04
-----------------------------------------------------------------------------------------------
0.179E+02 -.299E+02 -.748E+01 -.639E-13 0.142E-13 0.135E-12 -.179E+02 0.299E+02 0.748E+01 0.786E-04 -.761E-03 0.618E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65977 2.49178 4.87761 -0.031704 0.064087 -0.011254
5.39243 4.98203 4.12296 0.058449 -0.145056 0.029479
2.98761 3.52373 6.77175 -0.069594 0.061028 0.046448
2.94933 5.91549 5.69021 0.047543 -0.079232 0.059792
3.25993 2.30438 5.71533 -0.075588 -0.015124 -0.003912
5.90306 3.45606 4.42732 0.112931 0.164369 -0.036258
2.56658 5.09114 7.06495 0.065876 -0.178701 -0.037887
5.56554 6.61395 3.98366 0.140696 -0.240875 -0.020884
3.38492 1.06102 6.51751 -0.002897 -0.054050 0.005047
2.15168 2.19467 4.71726 0.034651 0.049450 0.071650
6.48461 2.90670 3.17200 -0.031184 -0.059135 0.011515
6.91796 3.44238 5.52981 -0.072349 0.092904 -0.067772
1.11019 5.18207 7.38061 0.046641 0.009807 -0.010899
3.41994 5.54615 8.19792 -0.089412 -0.005013 -0.023035
4.29714 7.32570 4.17565 -0.299657 0.142431 -0.108424
6.07502 6.91236 2.62333 0.125393 0.047528 -0.148827
6.50619 7.10606 5.01292 0.237355 0.073077 0.143350
2.46897 6.66951 5.32977 -0.197150 0.072507 0.101873
-----------------------------------------------------------------------------------
total drift: 0.015938 0.004101 -0.002742
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2491668081 eV
energy without entropy= -90.2755988331 energy(sigma->0) = -90.25797748
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.231 2.979 0.004 4.215
3 1.234 2.978 0.005 4.217
4 1.240 2.965 0.010 4.215
5 0.670 0.956 0.310 1.936
6 0.668 0.955 0.312 1.935
7 0.672 0.956 0.300 1.928
8 0.688 0.988 0.208 1.884
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.155 0.001 0.000 0.155
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.77 1.15 26.08
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.189
User time (sec): 155.277
System time (sec): 0.912
Elapsed time (sec): 156.358
Maximum memory used (kb): 885832.
Average memory used (kb): N/A
Minor page faults: 172086
Major page faults: 0
Voluntary context switches: 4272