iterations/neb0_image08_iter233_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:22:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.225 0.493- 6 1.64 5 1.64
2 0.592 0.457 0.420- 8 1.64 6 1.64
3 0.314 0.349 0.675- 5 1.65 7 1.65
4 0.373 0.571 0.532- 7 1.64 8 1.65
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.297 0.452- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.301 0.513 0.668- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.596 0.447- 16 1.47 17 1.48 2 1.64 4 1.65
9 0.332 0.097 0.662- 5 1.48
10 0.220 0.214 0.478- 5 1.49
11 0.663 0.230 0.329- 6 1.48
12 0.710 0.283 0.564- 6 1.49
13 0.158 0.553 0.659- 7 1.49
14 0.366 0.568 0.790- 7 1.49
15 0.311 0.911 0.474- 18 0.75
16 0.472 0.653 0.317- 8 1.47
17 0.598 0.686 0.527- 8 1.48
18 0.271 0.848 0.467- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472498610 0.224661710 0.493259600
0.591873570 0.456537590 0.419688270
0.313526180 0.349492210 0.675445390
0.373312890 0.571010300 0.532465480
0.331205210 0.218902290 0.576908140
0.613765840 0.297136900 0.451796280
0.300750410 0.513426930 0.667687610
0.511732150 0.596446860 0.447096180
0.331807330 0.097448150 0.661978600
0.219862680 0.214460400 0.478126200
0.663023950 0.230464640 0.328781940
0.710302020 0.282974340 0.564396900
0.157726000 0.552900760 0.658977740
0.365968730 0.568224890 0.789704730
0.311248310 0.911170040 0.473867880
0.472232230 0.652940340 0.317233360
0.598456680 0.686396000 0.526516670
0.270793460 0.847923550 0.467126760
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)
0.47249861 0.22466171 0.49325960
0.59187357 0.45653759 0.41968827
0.31352618 0.34949221 0.67544539
0.37331289 0.57101030 0.53246548
0.33120521 0.21890229 0.57690814
0.61376584 0.29713690 0.45179628
0.30075041 0.51342693 0.66768761
0.51173215 0.59644686 0.44709618
0.33180733 0.09744815 0.66197860
0.21986268 0.21446040 0.47812620
0.66302395 0.23046464 0.32878194
0.71030202 0.28297434 0.56439690
0.15772600 0.55290076 0.65897774
0.36596873 0.56822489 0.78970473
0.31124831 0.91117004 0.47386788
0.47223223 0.65294034 0.31723336
0.59845668 0.68639600 0.52651667
0.27079346 0.84792355 0.46712676
position of ions in cartesian coordinates (Angst):
4.72498610 2.24661710 4.93259600
5.91873570 4.56537590 4.19688270
3.13526180 3.49492210 6.75445390
3.73312890 5.71010300 5.32465480
3.31205210 2.18902290 5.76908140
6.13765840 2.97136900 4.51796280
3.00750410 5.13426930 6.67687610
5.11732150 5.96446860 4.47096180
3.31807330 0.97448150 6.61978600
2.19862680 2.14460400 4.78126200
6.63023950 2.30464640 3.28781940
7.10302020 2.82974340 5.64396900
1.57726000 5.52900760 6.58977740
3.65968730 5.68224890 7.89704730
3.11248310 9.11170040 4.73867880
4.72232230 6.52940340 3.17233360
5.98456680 6.86396000 5.26516670
2.70793460 8.47923550 4.67126760
--------------------------------------------------------------------------------------------------------
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 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3744438E+03 (-0.1428579E+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 = 1074.34804094
-Hartree energ DENC = -2864.79006763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10773664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00587899
eigenvalues EBANDS = -267.95263933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.44376760 eV
energy without entropy = 374.43788861 energy(sigma->0) = 374.44180794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707611E+03 (-0.3582979E+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 = 1074.34804094
-Hartree energ DENC = -2864.79006763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10773664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00246216
eigenvalues EBANDS = -638.71028543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68270467 eV
energy without entropy = 3.68024251 energy(sigma->0) = 3.68188395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1003695E+03 (-0.1000501E+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 = 1074.34804094
-Hartree energ DENC = -2864.79006763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10773664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01480876
eigenvalues EBANDS = -739.09216100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68682430 eV
energy without entropy = -96.70163306 energy(sigma->0) = -96.69176056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4591796E+01 (-0.4579777E+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 = 1074.34804094
-Hartree energ DENC = -2864.79006763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10773664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01834782
eigenvalues EBANDS = -743.68749604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27862028 eV
energy without entropy = -101.29696810 energy(sigma->0) = -101.28473622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8995777E-01 (-0.8990847E-01)
number of electron 49.9999967 magnetization
augmentation part 2.7032660 magnetization
Broyden mixing:
rms(total) = 0.22780E+01 rms(broyden)= 0.22771E+01
rms(prec ) = 0.27809E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -2864.79006763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10773664
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01798955
eigenvalues EBANDS = -743.77709553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36857804 eV
energy without entropy = -101.38656760 energy(sigma->0) = -101.37457456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8704184E+01 (-0.3090261E+01)
number of electron 49.9999974 magnetization
augmentation part 2.1355096 magnetization
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11914E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
1.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -2966.87143670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96311096
PAW double counting = 3167.57560762 -3105.97738724
entropy T*S EENTRO = 0.02070237
eigenvalues EBANDS = -638.35818367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66439451 eV
energy without entropy = -92.68509688 energy(sigma->0) = -92.67129530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8752031E+00 (-0.1738401E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0489534 magnetization
Broyden mixing:
rms(total) = 0.48039E+00 rms(broyden)= 0.48032E+00
rms(prec ) = 0.58364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
1.1168 1.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -2993.58098752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17048713
PAW double counting = 4901.54240401 -4840.07748512
entropy T*S EENTRO = 0.01740533
eigenvalues EBANDS = -612.84420736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78919140 eV
energy without entropy = -91.80659673 energy(sigma->0) = -91.79499318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3769324E+00 (-0.5527419E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0680981 magnetization
Broyden mixing:
rms(total) = 0.16037E+00 rms(broyden)= 0.16035E+00
rms(prec ) = 0.21868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1898 1.1133 1.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3009.16822789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48188219
PAW double counting = 5686.75381049 -5625.30254723
entropy T*S EENTRO = 0.01517392
eigenvalues EBANDS = -598.17554263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41225902 eV
energy without entropy = -91.42743294 energy(sigma->0) = -91.41731699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7911661E-01 (-0.1299090E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0702369 magnetization
Broyden mixing:
rms(total) = 0.41925E-01 rms(broyden)= 0.41904E-01
rms(prec ) = 0.84228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
2.4429 1.0991 1.0991 1.6809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3024.69724428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47670154
PAW double counting = 5985.76515940 -5924.36767132
entropy T*S EENTRO = 0.01510263
eigenvalues EBANDS = -583.50838252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33314241 eV
energy without entropy = -91.34824504 energy(sigma->0) = -91.33817662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7944853E-02 (-0.4453504E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0596536 magnetization
Broyden mixing:
rms(total) = 0.30081E-01 rms(broyden)= 0.30070E-01
rms(prec ) = 0.52407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
2.4936 2.4936 0.9511 1.1627 1.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3034.60191153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86984731
PAW double counting = 6001.68236269 -5940.29968306
entropy T*S EENTRO = 0.01560509
eigenvalues EBANDS = -573.97461019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32519756 eV
energy without entropy = -91.34080265 energy(sigma->0) = -91.33039925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4837351E-02 (-0.1319574E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0671259 magnetization
Broyden mixing:
rms(total) = 0.14391E-01 rms(broyden)= 0.14382E-01
rms(prec ) = 0.29329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
2.8798 2.0111 2.0111 0.9407 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3035.70252305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76961833
PAW double counting = 5918.96452710 -5857.53400673
entropy T*S EENTRO = 0.01555147
eigenvalues EBANDS = -572.82639416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33003491 eV
energy without entropy = -91.34558638 energy(sigma->0) = -91.33521873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3055203E-02 (-0.2854732E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0675392 magnetization
Broyden mixing:
rms(total) = 0.11412E-01 rms(broyden)= 0.11411E-01
rms(prec ) = 0.19015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8527
3.9119 2.5665 2.1412 1.1711 1.1711 0.9383 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3038.76737763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87257509
PAW double counting = 5938.98354840 -5877.55045442
entropy T*S EENTRO = 0.01555590
eigenvalues EBANDS = -569.87012959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33309011 eV
energy without entropy = -91.34864601 energy(sigma->0) = -91.33827541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3880922E-02 (-0.2784781E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0633812 magnetization
Broyden mixing:
rms(total) = 0.60143E-02 rms(broyden)= 0.60083E-02
rms(prec ) = 0.95502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9058
4.6444 2.5874 2.1398 1.6368 1.1477 1.1477 0.9712 0.9712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3040.65981423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90348391
PAW double counting = 5945.46828607 -5884.04058670
entropy T*S EENTRO = 0.01565672
eigenvalues EBANDS = -568.00718895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33697103 eV
energy without entropy = -91.35262775 energy(sigma->0) = -91.34218994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3099960E-02 (-0.8088105E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0650872 magnetization
Broyden mixing:
rms(total) = 0.23635E-02 rms(broyden)= 0.23612E-02
rms(prec ) = 0.43861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0103
5.8964 2.7532 2.3705 1.7912 1.1232 1.1232 0.9404 1.0474 1.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3040.77621900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88548923
PAW double counting = 5942.49524508 -5881.06381049
entropy T*S EENTRO = 0.01564173
eigenvalues EBANDS = -567.87960967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34007099 eV
energy without entropy = -91.35571272 energy(sigma->0) = -91.34528490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1457542E-02 (-0.1460316E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0649250 magnetization
Broyden mixing:
rms(total) = 0.14590E-02 rms(broyden)= 0.14588E-02
rms(prec ) = 0.26663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0267
6.2983 2.7985 2.2379 2.2379 1.1430 1.1430 1.2345 1.2345 0.9500 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3040.98779825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89127271
PAW double counting = 5944.32116963 -5882.89173505
entropy T*S EENTRO = 0.01564416
eigenvalues EBANDS = -567.67327388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34152853 eV
energy without entropy = -91.35717269 energy(sigma->0) = -91.34674325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1074873E-02 (-0.1444332E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0652020 magnetization
Broyden mixing:
rms(total) = 0.11713E-02 rms(broyden)= 0.11705E-02
rms(prec ) = 0.16612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0646
6.9747 3.3817 2.5843 2.0507 1.4129 0.9297 0.9297 1.1467 1.1467 1.0765
1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3040.88674137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88306649
PAW double counting = 5940.26708014 -5878.83614457
entropy T*S EENTRO = 0.01562700
eigenvalues EBANDS = -567.76868323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34260341 eV
energy without entropy = -91.35823040 energy(sigma->0) = -91.34781240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1771431E-03 (-0.1144329E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0651454 magnetization
Broyden mixing:
rms(total) = 0.92585E-03 rms(broyden)= 0.92581E-03
rms(prec ) = 0.12519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0984
7.2691 3.6580 2.6160 2.1646 1.8143 1.2461 1.2461 1.1474 1.1474 0.9313
0.9704 0.9704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3040.91912629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88493425
PAW double counting = 5941.77358244 -5880.34316970
entropy T*S EENTRO = 0.01563085
eigenvalues EBANDS = -567.73782423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34278055 eV
energy without entropy = -91.35841140 energy(sigma->0) = -91.34799083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.1845019E-03 (-0.3888799E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0649037 magnetization
Broyden mixing:
rms(total) = 0.54379E-03 rms(broyden)= 0.54296E-03
rms(prec ) = 0.72688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0958
7.4765 4.2640 2.5591 2.5591 1.8030 1.1245 1.1245 1.1460 1.1460 1.1579
0.9706 0.9706 0.9442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3040.90239336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88470466
PAW double counting = 5941.48376284 -5880.05348261
entropy T*S EENTRO = 0.01564022
eigenvalues EBANDS = -567.75438893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34296505 eV
energy without entropy = -91.35860527 energy(sigma->0) = -91.34817846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3861244E-04 (-0.3815391E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0649244 magnetization
Broyden mixing:
rms(total) = 0.31098E-03 rms(broyden)= 0.31095E-03
rms(prec ) = 0.41989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0953
7.7476 4.4159 2.6602 2.5349 1.9265 1.1529 1.1529 1.4592 1.1407 1.1407
0.9562 0.9562 1.0455 1.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3040.88662557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88385286
PAW double counting = 5941.37352947 -5879.94309140
entropy T*S EENTRO = 0.01563525
eigenvalues EBANDS = -567.76949641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34300366 eV
energy without entropy = -91.35863892 energy(sigma->0) = -91.34821542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2837698E-04 (-0.6551516E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0648780 magnetization
Broyden mixing:
rms(total) = 0.22770E-03 rms(broyden)= 0.22742E-03
rms(prec ) = 0.29554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1332
7.9433 4.9226 2.9418 2.6155 2.1009 1.9529 1.1043 1.1043 1.1457 1.1457
1.0950 1.0950 0.9297 0.9506 0.9506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3040.90085311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88479317
PAW double counting = 5942.01782237 -5880.58761106
entropy T*S EENTRO = 0.01563346
eigenvalues EBANDS = -567.75600900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34303204 eV
energy without entropy = -91.35866550 energy(sigma->0) = -91.34824319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1174608E-04 (-0.1792921E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0649010 magnetization
Broyden mixing:
rms(total) = 0.15800E-03 rms(broyden)= 0.15798E-03
rms(prec ) = 0.19803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0718
7.9638 5.0223 3.0057 2.6213 2.1567 1.9364 1.0835 1.0835 1.1563 1.1563
1.1250 1.1250 0.9563 0.9563 0.9000 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3040.89663475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88449891
PAW double counting = 5941.81892078 -5880.38872901
entropy T*S EENTRO = 0.01563351
eigenvalues EBANDS = -567.75992536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34304379 eV
energy without entropy = -91.35867730 energy(sigma->0) = -91.34825496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1128550E-05 (-0.4099842E-07)
number of electron 49.9999974 magnetization
augmentation part 2.0649010 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.34804094
-Hartree energ DENC = -3040.89564018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88443814
PAW double counting = 5941.74241327 -5880.31219116
entropy T*S EENTRO = 0.01563363
eigenvalues EBANDS = -567.76089075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34304492 eV
energy without entropy = -91.35867854 energy(sigma->0) = -91.34825612
--------------------------------------------------------------------------------------------------------
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 -79.7165 2 -79.7641 3 -79.7321 4 -79.7496 5 -93.1433
6 -93.1595 7 -93.1481 8 -93.1419 9 -39.6894 10 -39.6382
11 -39.6772 12 -39.6472 13 -39.6713 14 -39.6906 15 -40.4264
16 -39.7676 17 -39.7074 18 -40.4233
E-fermi : -5.7135 XC(G=0): -2.5991 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.686 -16.770 -0.032 -0.021 -0.000 0.041 0.026 0.000
-16.770 20.578 0.041 0.026 0.000 -0.052 -0.033 -0.000
-0.032 0.041 -10.247 0.011 -0.037 12.657 -0.014 0.050
-0.021 0.026 0.011 -10.252 0.061 -0.014 12.665 -0.081
-0.000 0.000 -0.037 0.061 -10.360 0.050 -0.081 12.809
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0.026 -0.033 -0.014 12.665 -0.081 0.019 -15.565 0.109
0.000 -0.000 0.050 -0.081 12.809 -0.067 0.109 -15.759
total augmentation occupancy for first ion, spin component: 1
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0.001 0.000 0.074 -0.117 2.490 0.051 -0.083 0.428
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0.000 0.000 0.051 -0.082 0.428 0.015 -0.023 0.082
------------------------ 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 256.93899 1189.76815 -372.36116 -32.20072 -51.32042 -715.24387
Hartree 926.11887 1646.29579 468.48203 -29.87560 -36.50217 -465.09461
E(xc) -204.56434 -204.07447 -205.01197 0.09717 -0.02200 -0.61228
Local -1758.90564 -3393.54466 -688.72354 65.35091 86.74463 1157.02922
n-local 14.41524 14.23997 15.81583 -0.80539 0.16396 1.05471
augment 7.57741 7.00215 8.00109 0.01668 0.03225 0.74578
Kinetic 748.09734 730.54409 763.64307 -2.60163 0.79798 22.04029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7890698 -2.2359255 -2.6216017 -0.0185810 -0.1057659 -0.0807533
in kB -4.4685843 -3.5823492 -4.2002709 -0.0297701 -0.1694558 -0.1293811
external PRESSURE = -4.0837348 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.177E+03 0.634E+02 0.296E+02 -.190E+03 -.719E+02 0.525E-01 0.133E+02 0.850E+01 0.328E-05 0.474E-04 0.837E-04
-.165E+03 -.522E+02 0.125E+03 0.176E+03 0.557E+02 -.137E+03 -.114E+02 -.358E+01 0.120E+02 -.978E-05 0.100E-03 -.906E-04
0.966E+02 0.606E+02 -.192E+03 -.974E+02 -.671E+02 0.212E+03 0.803E+00 0.648E+01 -.207E+02 -.125E-03 0.106E-03 -.127E-03
0.958E+02 -.147E+03 0.345E+02 -.109E+03 0.154E+03 -.448E+02 0.129E+02 -.676E+01 0.102E+02 -.290E-04 0.242E-03 0.985E-05
0.111E+03 0.140E+03 -.105E+02 -.114E+03 -.143E+03 0.102E+02 0.268E+01 0.253E+01 0.213E+00 -.258E-03 -.127E-03 0.134E-03
-.163E+03 0.885E+02 0.374E+02 0.166E+03 -.904E+02 -.374E+02 -.312E+01 0.180E+01 0.525E-01 0.200E-03 0.359E-03 -.122E-03
0.998E+02 -.974E+02 -.133E+03 -.101E+03 0.994E+02 0.135E+03 0.138E+01 -.199E+01 -.203E+01 0.837E-04 0.243E-03 -.803E-04
-.638E+02 -.157E+03 0.704E+02 0.648E+02 0.160E+03 -.713E+02 -.117E+01 -.323E+01 0.110E+01 -.108E-03 -.161E-03 0.348E-04
0.925E+01 0.416E+02 -.293E+02 -.922E+01 -.443E+02 0.313E+02 -.789E-02 0.264E+01 -.185E+01 -.265E-04 -.481E-04 0.237E-04
0.439E+02 0.158E+02 0.289E+02 -.463E+02 -.159E+02 -.310E+02 0.236E+01 0.110E+00 0.210E+01 -.108E-04 -.556E-05 0.192E-04
-.279E+02 0.261E+02 0.404E+02 0.290E+02 -.275E+02 -.431E+02 -.106E+01 0.146E+01 0.267E+01 0.938E-05 0.668E-05 -.306E-04
-.434E+02 0.132E+02 -.292E+02 0.454E+02 -.135E+02 0.316E+02 -.205E+01 0.310E+00 -.238E+01 0.165E-04 0.274E-04 0.125E-04
0.496E+02 -.193E+02 -.103E+02 -.526E+02 0.202E+02 0.101E+02 0.307E+01 -.858E+00 0.195E+00 0.242E-04 0.121E-04 0.251E-04
-.882E+01 -.242E+02 -.485E+02 0.102E+02 0.254E+02 0.511E+02 -.138E+01 -.117E+01 -.261E+01 0.582E-05 0.368E-04 0.181E-04
-.134E+01 -.149E+02 0.458E+01 0.397E+01 0.190E+02 -.415E+01 -.268E+01 -.419E+01 -.445E+00 0.136E-04 -.415E-04 0.219E-04
0.508E+01 -.285E+02 0.468E+02 -.601E+01 0.299E+02 -.500E+02 0.900E+00 -.126E+01 0.292E+01 0.259E-06 0.155E-05 -.193E-05
-.341E+02 -.380E+02 -.169E+02 0.361E+02 0.401E+02 0.187E+02 -.187E+01 -.195E+01 -.174E+01 -.552E-04 -.929E-05 -.182E-05
0.234E+02 0.806E+01 0.842E+01 -.261E+02 -.122E+02 -.886E+01 0.270E+01 0.421E+01 0.449E+00 0.613E-04 0.160E-04 0.293E-04
-----------------------------------------------------------------------------------------------
-.213E+01 -.786E+01 -.860E+01 0.888E-13 -.195E-13 0.515E-13 0.210E+01 0.785E+01 0.859E+01 -.204E-03 0.806E-03 -.417E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72499 2.24662 4.93260 -0.064275 0.022922 0.051182
5.91874 4.56538 4.19688 0.061524 -0.137071 -0.011066
3.13526 3.49492 6.75445 0.031623 0.000849 -0.033873
3.73313 5.71010 5.32465 0.061915 -0.023728 -0.099921
3.31205 2.18902 5.76908 0.016619 -0.072258 -0.072696
6.13766 2.97137 4.51796 -0.016504 -0.103480 0.016821
3.00750 5.13427 6.67688 -0.101625 0.044169 0.100138
5.11732 5.96447 4.47096 -0.145690 -0.032216 0.231439
3.31807 0.97448 6.61979 0.022941 0.001152 0.066059
2.19863 2.14460 4.78126 -0.002144 0.027954 -0.011782
6.63024 2.30465 3.28782 0.023649 0.027561 -0.033417
7.10302 2.82974 5.64397 0.002880 0.031133 0.000670
1.57726 5.52901 6.58978 -0.018136 -0.033327 0.024341
3.65969 5.68225 7.89705 0.018169 0.005947 -0.009816
3.11248 9.11170 4.73868 -0.048415 -0.079890 -0.015103
4.72232 6.52940 3.17233 -0.025447 0.135422 -0.221408
5.98457 6.86396 5.26517 0.135418 0.112287 0.018152
2.70793 8.47924 4.67127 0.047498 0.072572 0.000281
-----------------------------------------------------------------------------------
total drift: -0.022321 -0.011635 -0.012030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3430449153 eV
energy without entropy= -91.3586785428 energy(sigma->0) = -91.34825612
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.004 4.217
2 1.234 2.981 0.005 4.220
3 1.238 2.968 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.672 0.956 0.306 1.935
6 0.671 0.956 0.309 1.936
7 0.673 0.959 0.307 1.939
8 0.674 0.963 0.311 1.948
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.154 0.001 0.000 0.155
17 0.153 0.001 0.000 0.154
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
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): 157.533
User time (sec): 156.761
System time (sec): 0.772
Elapsed time (sec): 157.672
Maximum memory used (kb): 891108.
Average memory used (kb): N/A
Minor page faults: 160467
Major page faults: 0
Voluntary context switches: 2254