./iterations/neb0_image03_iter77_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 00:04:07
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 0.468 0.233 0.482- 5 1.64 6 1.65
2 0.528 0.478 0.388- 6 1.64 8 1.65
3 0.326 0.369 0.670- 7 1.63 5 1.64
4 0.317 0.616 0.585- 18 0.98 7 1.64
5 0.330 0.237 0.572- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.589 0.334 0.434- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.272 0.518 0.709- 13 1.49 14 1.49 3 1.63 4 1.64
8 0.531 0.643 0.387- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.328 0.117 0.659- 5 1.49
10 0.214 0.240 0.479- 5 1.49
11 0.657 0.269 0.318- 6 1.49
12 0.682 0.353 0.549- 6 1.49
13 0.124 0.514 0.721- 7 1.49
14 0.337 0.560 0.837- 7 1.49
15 0.394 0.697 0.367- 8 1.49
16 0.613 0.688 0.272- 8 1.49
17 0.594 0.693 0.513- 8 1.49
18 0.306 0.714 0.590- 4 0.98
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)
0.467802980 0.233137710 0.481874910
0.527938220 0.477872890 0.387526450
0.326474050 0.368947890 0.669559190
0.316544960 0.616125560 0.585092650
0.330200570 0.237401110 0.571706960
0.589412530 0.333511620 0.433623050
0.272008910 0.517908700 0.709064370
0.530729550 0.642859830 0.387322040
0.328073320 0.117151780 0.659177450
0.213682720 0.239533600 0.479283080
0.657368720 0.269035920 0.317579360
0.682461970 0.353156170 0.548750780
0.123800120 0.513928360 0.721450480
0.336804500 0.559763350 0.836517320
0.393595910 0.697027510 0.367390730
0.613329690 0.688238570 0.272288790
0.593688480 0.693352520 0.512778240
0.306168900 0.713564860 0.590072150
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)
0.46780298 0.23313771 0.48187491
0.52793822 0.47787289 0.38752645
0.32647405 0.36894789 0.66955919
0.31654496 0.61612556 0.58509265
0.33020057 0.23740111 0.57170696
0.58941253 0.33351162 0.43362305
0.27200891 0.51790870 0.70906437
0.53072955 0.64285983 0.38732204
0.32807332 0.11715178 0.65917745
0.21368272 0.23953360 0.47928308
0.65736872 0.26903592 0.31757936
0.68246197 0.35315617 0.54875078
0.12380012 0.51392836 0.72145048
0.33680450 0.55976335 0.83651732
0.39359591 0.69702751 0.36739073
0.61332969 0.68823857 0.27228879
0.59368848 0.69335252 0.51277824
0.30616890 0.71356486 0.59007215
position of ions in cartesian coordinates (Angst):
4.67802980 2.33137710 4.81874910
5.27938220 4.77872890 3.87526450
3.26474050 3.68947890 6.69559190
3.16544960 6.16125560 5.85092650
3.30200570 2.37401110 5.71706960
5.89412530 3.33511620 4.33623050
2.72008910 5.17908700 7.09064370
5.30729550 6.42859830 3.87322040
3.28073320 1.17151780 6.59177450
2.13682720 2.39533600 4.79283080
6.57368720 2.69035920 3.17579360
6.82461970 3.53156170 5.48750780
1.23800120 5.13928360 7.21450480
3.36804500 5.59763350 8.36517320
3.93595910 6.97027510 3.67390730
6.13329690 6.88238570 2.72288790
5.93688480 6.93352520 5.12778240
3.06168900 7.13564860 5.90072150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4064 (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) : 0.3675445E+03 (-0.1432079E+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 = 978.08389786
-Hartree energ DENC = -2771.76185679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01655883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00704578
eigenvalues EBANDS = -271.51191790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.54445421 eV
energy without entropy = 367.55149999 energy(sigma->0) = 367.54680280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3646113E+03 (-0.3520365E+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 = 978.08389786
-Hartree energ DENC = -2771.76185679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01655883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144949
eigenvalues EBANDS = -636.13166856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.93319883 eV
energy without entropy = 2.93174934 energy(sigma->0) = 2.93271566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9851474E+02 (-0.9819585E+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 = 978.08389786
-Hartree energ DENC = -2771.76185679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01655883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02348949
eigenvalues EBANDS = -734.66844497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58153758 eV
energy without entropy = -95.60502707 energy(sigma->0) = -95.58936741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4537477E+01 (-0.4527979E+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 = 978.08389786
-Hartree energ DENC = -2771.76185679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01655883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02959336
eigenvalues EBANDS = -739.21202583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11901458 eV
energy without entropy = -100.14860794 energy(sigma->0) = -100.12887903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8852668E-01 (-0.8849041E-01)
number of electron 49.9999994 magnetization
augmentation part 2.6713361 magnetization
Broyden mixing:
rms(total) = 0.22256E+01 rms(broyden)= 0.22244E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2771.76185679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01655883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02914037
eigenvalues EBANDS = -739.30009953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20754126 eV
energy without entropy = -100.23668163 energy(sigma->0) = -100.21725472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8585626E+01 (-0.3065020E+01)
number of electron 49.9999995 magnetization
augmentation part 2.1139856 magnetization
Broyden mixing:
rms(total) = 0.11642E+01 rms(broyden)= 0.11638E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
1.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2874.88620660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70566216
PAW double counting = 3110.86345869 -3049.28079628
entropy T*S EENTRO = 0.02649627
eigenvalues EBANDS = -632.76957814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62191484 eV
energy without entropy = -91.64841111 energy(sigma->0) = -91.63074693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8507697E+00 (-0.1831670E+00)
number of electron 49.9999995 magnetization
augmentation part 2.0256689 magnetization
Broyden mixing:
rms(total) = 0.48285E+00 rms(broyden)= 0.48278E+00
rms(prec ) = 0.59257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
1.1424 1.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2902.03163086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82300061
PAW double counting = 4746.66278792 -4685.20466704
entropy T*S EENTRO = 0.02608639
eigenvalues EBANDS = -606.76577124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77114516 eV
energy without entropy = -90.79723155 energy(sigma->0) = -90.77984062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4046673E+00 (-0.5739901E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0488152 magnetization
Broyden mixing:
rms(total) = 0.16474E+00 rms(broyden)= 0.16473E+00
rms(prec ) = 0.23058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.1943 1.1036 1.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2917.51681109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07052962
PAW double counting = 5470.59097656 -5409.13707410
entropy T*S EENTRO = 0.02553660
eigenvalues EBANDS = -592.11868454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36647790 eV
energy without entropy = -90.39201450 energy(sigma->0) = -90.37499010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9462887E-01 (-0.1382900E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0524064 magnetization
Broyden mixing:
rms(total) = 0.43980E-01 rms(broyden)= 0.43955E-01
rms(prec ) = 0.91346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
2.3402 1.1199 1.1199 1.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2933.76400441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08789700
PAW double counting = 5770.66305907 -5709.26274889
entropy T*S EENTRO = 0.02497063
eigenvalues EBANDS = -576.74007148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27184903 eV
energy without entropy = -90.29681966 energy(sigma->0) = -90.28017257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.7893761E-02 (-0.4600021E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0419861 magnetization
Broyden mixing:
rms(total) = 0.33338E-01 rms(broyden)= 0.33322E-01
rms(prec ) = 0.59813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
2.2289 2.2289 0.9010 1.1210 1.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2942.25895762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43815964
PAW double counting = 5803.26000732 -5741.87345131
entropy T*S EENTRO = 0.02492891
eigenvalues EBANDS = -568.57369127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26395527 eV
energy without entropy = -90.28888418 energy(sigma->0) = -90.27226491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3537228E-02 (-0.6944805E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0452924 magnetization
Broyden mixing:
rms(total) = 0.11394E-01 rms(broyden)= 0.11389E-01
rms(prec ) = 0.33523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.6810 2.2599 1.0219 1.0219 1.1397 1.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2944.17406563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41473398
PAW double counting = 5752.78018872 -5691.35817472
entropy T*S EENTRO = 0.02565333
eigenvalues EBANDS = -566.67487724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26749250 eV
energy without entropy = -90.29314583 energy(sigma->0) = -90.27604361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2507966E-02 (-0.4280861E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0467122 magnetization
Broyden mixing:
rms(total) = 0.11444E-01 rms(broyden)= 0.11441E-01
rms(prec ) = 0.23539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
2.8511 2.6790 0.9629 1.2054 1.2054 1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2947.00826256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49607592
PAW double counting = 5751.57386123 -5690.14208789
entropy T*S EENTRO = 0.02553625
eigenvalues EBANDS = -563.93417248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27000046 eV
energy without entropy = -90.29553672 energy(sigma->0) = -90.27851255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4615779E-02 (-0.1882789E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0460402 magnetization
Broyden mixing:
rms(total) = 0.84129E-02 rms(broyden)= 0.84093E-02
rms(prec ) = 0.14668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6785
3.6641 2.5086 2.1582 0.9101 1.0764 1.0764 1.0172 1.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2948.48601590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49412545
PAW double counting = 5735.54979243 -5674.11068919
entropy T*S EENTRO = 0.02511735
eigenvalues EBANDS = -562.46599545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27461624 eV
energy without entropy = -90.29973359 energy(sigma->0) = -90.28298869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2702016E-02 (-0.7536645E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0452185 magnetization
Broyden mixing:
rms(total) = 0.55704E-02 rms(broyden)= 0.55694E-02
rms(prec ) = 0.91715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7635
4.6191 2.5674 2.3285 1.1785 1.1785 1.0714 0.9154 1.0065 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2949.63511563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52780661
PAW double counting = 5746.93326294 -5685.49452405
entropy T*S EENTRO = 0.02520590
eigenvalues EBANDS = -561.35300309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27731826 eV
energy without entropy = -90.30252416 energy(sigma->0) = -90.28572023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2817094E-02 (-0.7998213E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0450932 magnetization
Broyden mixing:
rms(total) = 0.31766E-02 rms(broyden)= 0.31724E-02
rms(prec ) = 0.52624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8261
5.4176 2.6368 2.3107 1.5767 1.1604 1.1604 0.9436 1.0140 1.0203 1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2950.03407712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52928416
PAW double counting = 5744.34985642 -5682.91236839
entropy T*S EENTRO = 0.02537264
eigenvalues EBANDS = -560.95725212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28013535 eV
energy without entropy = -90.30550800 energy(sigma->0) = -90.28859290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1453659E-02 (-0.1949213E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0457839 magnetization
Broyden mixing:
rms(total) = 0.17461E-02 rms(broyden)= 0.17453E-02
rms(prec ) = 0.29282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
6.0339 3.1646 2.5817 1.9069 1.0266 1.0266 1.1689 1.1689 1.1948 0.9220
1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2949.95577491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51807856
PAW double counting = 5744.29603887 -5682.85674265
entropy T*S EENTRO = 0.02536060
eigenvalues EBANDS = -561.02759854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28158901 eV
energy without entropy = -90.30694962 energy(sigma->0) = -90.29004255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8242174E-03 (-0.1148701E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0457484 magnetization
Broyden mixing:
rms(total) = 0.10071E-02 rms(broyden)= 0.10065E-02
rms(prec ) = 0.14673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9007
6.3940 3.1744 2.4109 2.1876 1.0288 1.0288 1.4031 1.1587 1.1587 0.9746
0.9746 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2950.02944963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51787310
PAW double counting = 5745.93517823 -5684.49677660
entropy T*S EENTRO = 0.02535993
eigenvalues EBANDS = -560.95364732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28241323 eV
energy without entropy = -90.30777316 energy(sigma->0) = -90.29086654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2486096E-03 (-0.2531597E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0455451 magnetization
Broyden mixing:
rms(total) = 0.43662E-03 rms(broyden)= 0.43621E-03
rms(prec ) = 0.75051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9868
7.1995 3.7716 2.4419 2.4419 1.0287 1.0287 1.3635 1.3635 1.1545 1.1545
0.9364 0.9719 0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2950.01341293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51686912
PAW double counting = 5745.70090748 -5684.26288109
entropy T*S EENTRO = 0.02534192
eigenvalues EBANDS = -560.96853540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28266184 eV
energy without entropy = -90.30800376 energy(sigma->0) = -90.29110915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1296300E-03 (-0.1000767E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0455220 magnetization
Broyden mixing:
rms(total) = 0.30822E-03 rms(broyden)= 0.30815E-03
rms(prec ) = 0.47327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
7.3430 4.0140 2.5680 2.1943 1.6412 1.6412 1.0235 1.0235 1.1541 1.1541
1.0215 1.0215 0.9549 0.9549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2949.99484634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51599824
PAW double counting = 5745.68369849 -5684.24554292
entropy T*S EENTRO = 0.02534247
eigenvalues EBANDS = -560.98649047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28279147 eV
energy without entropy = -90.30813394 energy(sigma->0) = -90.29123896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.5575202E-04 (-0.6302475E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0455782 magnetization
Broyden mixing:
rms(total) = 0.14872E-03 rms(broyden)= 0.14858E-03
rms(prec ) = 0.24431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0469
7.7371 4.5693 2.6547 2.6547 2.1084 1.0288 1.0288 1.4287 1.1501 1.1501
1.1513 1.1513 0.9197 0.9851 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2949.98913271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51599082
PAW double counting = 5745.43428518 -5683.99596286
entropy T*S EENTRO = 0.02535424
eigenvalues EBANDS = -560.99243095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28284722 eV
energy without entropy = -90.30820147 energy(sigma->0) = -90.29129864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.3246235E-04 (-0.4178672E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0455854 magnetization
Broyden mixing:
rms(total) = 0.15267E-03 rms(broyden)= 0.15262E-03
rms(prec ) = 0.20623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0069
7.7789 4.6382 2.7915 2.4355 2.0014 1.4054 1.4054 1.0246 1.0246 1.3724
1.1621 1.1621 1.0069 1.0069 0.9473 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2949.98782972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51607262
PAW double counting = 5745.27965876 -5683.84138503
entropy T*S EENTRO = 0.02535335
eigenvalues EBANDS = -560.99379872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28287968 eV
energy without entropy = -90.30823303 energy(sigma->0) = -90.29133080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3143678E-05 (-0.8541809E-07)
number of electron 49.9999995 magnetization
augmentation part 2.0455854 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.08389786
-Hartree energ DENC = -2949.99104817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51623054
PAW double counting = 5745.43364284 -5683.99544586
entropy T*S EENTRO = 0.02534505
eigenvalues EBANDS = -560.99065629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28288283 eV
energy without entropy = -90.30822788 energy(sigma->0) = -90.29133118
--------------------------------------------------------------------------------------------------------
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 -79.6390 2 -79.5322 3 -79.6989 4 -79.7375 5 -93.1332
6 -93.0517 7 -92.9873 8 -92.5372 9 -39.7132 10 -39.6766
11 -39.6105 12 -39.5756 13 -39.4864 14 -39.5330 15 -39.4912
16 -39.3600 17 -39.5542 18 -44.0041
E-fermi : -5.6942 XC(G=0): -2.6353 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2986 2.00000
2 -23.9736 2.00000
3 -23.6142 2.00000
4 -23.2896 2.00000
5 -14.0605 2.00000
6 -13.3956 2.00000
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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
13.670 -16.749 -0.048 -0.020 0.008 0.061 0.025 -0.011
-16.749 20.552 0.062 0.026 -0.011 -0.078 -0.032 0.013
-0.048 0.062 -10.247 0.015 -0.039 12.657 -0.020 0.052
-0.020 0.026 0.015 -10.246 0.062 -0.020 12.656 -0.083
0.008 -0.011 -0.039 0.062 -10.326 0.052 -0.083 12.763
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0.025 -0.032 -0.020 12.656 -0.083 0.026 -15.552 0.112
-0.011 0.013 0.052 -0.083 12.763 -0.069 0.112 -15.696
total augmentation occupancy for first ion, spin component: 1
3.002 0.568 0.169 0.069 -0.030 0.068 0.028 -0.012
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0.169 0.158 2.279 -0.030 0.077 0.289 -0.020 0.053
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-0.012 -0.005 0.053 -0.086 0.397 0.015 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -84.56177 1172.55009 -109.90651 -60.55012 -73.22468 -658.12644
Hartree 707.35496 1535.64934 706.98927 -43.54168 -47.99416 -471.28949
E(xc) -204.53013 -203.32093 -204.52544 -0.03706 -0.04594 -0.41862
Local -1217.60863 -3242.90337 -1193.51350 100.67516 120.30891 1115.87706
n-local 16.56468 16.29628 16.39368 -0.29318 -0.30119 0.21363
augment 8.16644 5.51461 8.16978 0.21865 0.04206 0.52417
Kinetic 764.36676 705.45630 766.72197 3.87042 0.67141 12.47367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7146297 -3.2246288 -2.1376878 0.3421859 -0.5435905 -0.7460214
in kB -4.3493181 -5.1664271 -3.4249549 0.5482425 -0.8709284 -1.1952586
external PRESSURE = -4.3135667 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
-----------------------------------------------------------------------------------------------
-.443E+02 0.195E+03 0.616E+02 0.477E+02 -.215E+03 -.699E+02 -.342E+01 0.198E+02 0.826E+01 0.555E-03 -.812E-03 -.359E-03
-.426E+02 -.397E+02 0.136E+03 0.298E+02 0.362E+02 -.145E+03 0.128E+02 0.344E+01 0.920E+01 0.322E-03 -.551E-04 -.162E-03
0.378E+02 0.661E+02 -.156E+03 -.276E+02 -.702E+02 0.168E+03 -.101E+02 0.392E+01 -.116E+02 0.143E-03 -.258E-03 0.543E-04
0.552E+02 -.135E+03 0.301E+02 -.427E+02 0.115E+03 -.569E+02 -.125E+02 0.205E+02 0.266E+02 0.258E-03 0.569E-03 -.151E-03
0.112E+03 0.141E+03 -.967E+01 -.115E+03 -.143E+03 0.934E+01 0.273E+01 0.223E+01 0.354E+00 0.285E-03 -.340E-03 -.162E-03
-.169E+03 0.622E+02 0.366E+02 0.172E+03 -.625E+02 -.363E+02 -.359E+01 0.255E+00 -.269E+00 0.157E-03 -.367E-03 -.807E-04
0.988E+02 -.562E+02 -.152E+03 -.101E+03 0.581E+02 0.155E+03 0.184E+01 -.194E+01 -.202E+01 -.103E-04 0.343E-04 0.679E-04
-.450E+02 -.146E+03 0.538E+02 0.458E+02 0.150E+03 -.548E+02 -.834E+00 -.410E+01 0.816E+00 0.143E-03 0.180E-03 -.821E-04
0.977E+01 0.425E+02 -.277E+02 -.978E+01 -.451E+02 0.296E+02 0.428E-01 0.255E+01 -.188E+01 0.182E-04 -.106E-03 -.197E-04
0.453E+02 0.157E+02 0.271E+02 -.478E+02 -.157E+02 -.291E+02 0.247E+01 -.484E-01 0.198E+01 -.487E-04 -.603E-04 -.380E-04
-.326E+02 0.237E+02 0.371E+02 0.340E+02 -.250E+02 -.395E+02 -.144E+01 0.136E+01 0.247E+01 0.448E-04 -.107E-03 -.956E-06
-.450E+02 0.254E+01 -.291E+02 0.470E+02 -.212E+01 0.314E+02 -.194E+01 -.405E+00 -.242E+01 0.585E-04 -.628E-04 -.166E-04
0.499E+02 -.503E+01 -.173E+02 -.531E+02 0.494E+01 0.176E+02 0.315E+01 0.910E-01 -.250E+00 -.100E-03 -.211E-04 0.235E-04
-.877E+01 -.171E+02 -.477E+02 0.101E+02 0.180E+02 0.504E+02 -.139E+01 -.878E+00 -.270E+01 0.387E-04 0.423E-04 0.761E-04
0.260E+02 -.303E+02 0.257E+02 -.288E+02 0.314E+02 -.262E+02 0.291E+01 -.108E+01 0.413E+00 0.589E-04 0.102E-03 0.735E-06
-.250E+02 -.232E+02 0.337E+02 0.268E+02 0.242E+02 -.362E+02 -.171E+01 -.959E+00 0.241E+01 0.356E-04 0.927E-04 -.164E-04
-.297E+02 -.289E+02 -.235E+02 0.310E+02 0.300E+02 0.261E+02 -.131E+01 -.103E+01 -.260E+01 -.167E-05 0.826E-04 -.268E-04
0.185E+02 -.103E+03 -.644E+01 -.193E+02 0.110E+03 0.665E+01 0.744E+00 -.794E+01 -.163E+00 0.418E-04 0.145E-03 -.207E-05
-----------------------------------------------------------------------------------------------
0.116E+02 -.358E+02 -.286E+02 0.639E-13 0.000E+00 -.187E-13 -.115E+02 0.358E+02 0.286E+02 0.200E-02 -.942E-03 -.895E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67803 2.33138 4.81875 0.012041 0.049239 0.014980
5.27938 4.77873 3.87526 0.023496 -0.040917 -0.054426
3.26474 3.68948 6.69559 0.084847 -0.115728 0.002056
3.16545 6.16126 5.85093 0.004334 0.761717 -0.142126
3.30201 2.37401 5.71707 0.010335 0.028089 0.026794
5.89413 3.33512 4.33623 -0.031611 0.020231 0.020709
2.72009 5.17909 7.09064 -0.150595 -0.119761 0.304529
5.30730 6.42860 3.87322 -0.007730 -0.018232 -0.107738
3.28073 1.17152 6.59177 0.025706 -0.040341 -0.027288
2.13683 2.39534 4.79283 -0.049959 -0.002240 -0.021855
6.57369 2.69036 3.17579 -0.062997 0.017457 0.076305
6.82462 3.53156 5.48751 0.019867 0.010042 -0.042276
1.23800 5.13928 7.21450 -0.056040 0.007388 0.050023
3.36804 5.59763 8.36517 -0.022522 -0.036436 0.005162
3.93596 6.97028 3.67391 0.097085 0.033246 -0.082703
6.13330 6.88239 2.72289 0.145026 0.005073 -0.100117
5.93688 6.93353 5.12778 -0.045954 0.051580 0.028336
3.06169 7.13565 5.90072 0.004671 -0.610406 0.049638
-----------------------------------------------------------------------------------
total drift: 0.031185 -0.002657 0.007033
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2828828279 eV
energy without entropy= -90.3082278805 energy(sigma->0) = -90.29133118
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.967 0.005 4.211
2 1.232 2.978 0.005 4.215
3 1.233 2.984 0.005 4.221
4 1.244 2.953 0.010 4.207
5 0.671 0.957 0.308 1.936
6 0.670 0.955 0.307 1.932
7 0.674 0.969 0.309 1.952
8 0.687 0.975 0.205 1.866
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 158.451
User time (sec): 157.611
System time (sec): 0.840
Elapsed time (sec): 158.955
Maximum memory used (kb): 893488.
Average memory used (kb): N/A
Minor page faults: 173717
Major page faults: 0
Voluntary context switches: 4894