iterations/neb0_image02_iter293_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 10:10:44
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 0.453 0.268 0.483- 5 1.63 6 1.64
2 0.540 0.493 0.366- 6 1.64 8 1.65
3 0.311 0.359 0.694- 5 1.63 7 1.65
4 0.252 0.612 0.611- 18 0.97 7 1.65
5 0.325 0.242 0.581- 9 1.48 10 1.49 3 1.63 1 1.63
6 0.585 0.348 0.428- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.240 0.503 0.734- 13 1.48 14 1.48 4 1.65 3 1.65
8 0.565 0.656 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.347 0.113 0.651- 5 1.48
10 0.204 0.238 0.496- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.681 0.372 0.539- 6 1.49
13 0.095 0.483 0.756- 7 1.48
14 0.311 0.551 0.855- 7 1.48
15 0.437 0.720 0.317- 8 1.49
16 0.672 0.688 0.258- 8 1.49
17 0.605 0.708 0.492- 8 1.50
18 0.341 0.649 0.594- 4 0.97
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)
0.453279960 0.268227350 0.483333120
0.540484820 0.493060550 0.365603770
0.310984510 0.358752020 0.694150130
0.252421110 0.612485290 0.611130750
0.325320790 0.242209870 0.581257680
0.584871330 0.348421620 0.427723270
0.240251160 0.502695370 0.734002060
0.565498450 0.655900760 0.357072930
0.347448560 0.112912160 0.650716050
0.203537580 0.238413930 0.495766540
0.644296920 0.267571850 0.318943480
0.681204670 0.371782400 0.538855690
0.095216480 0.483318500 0.756054840
0.310538560 0.551193790 0.855324060
0.437069190 0.720426200 0.316675930
0.672213290 0.688165610 0.257648940
0.604786680 0.707814560 0.492351420
0.340662440 0.649166470 0.594446940
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)
0.45327996 0.26822735 0.48333312
0.54048482 0.49306055 0.36560377
0.31098451 0.35875202 0.69415013
0.25242111 0.61248529 0.61113075
0.32532079 0.24220987 0.58125768
0.58487133 0.34842162 0.42772327
0.24025116 0.50269537 0.73400206
0.56549845 0.65590076 0.35707293
0.34744856 0.11291216 0.65071605
0.20353758 0.23841393 0.49576654
0.64429692 0.26757185 0.31894348
0.68120467 0.37178240 0.53885569
0.09521648 0.48331850 0.75605484
0.31053856 0.55119379 0.85532406
0.43706919 0.72042620 0.31667593
0.67221329 0.68816561 0.25764894
0.60478668 0.70781456 0.49235142
0.34066244 0.64916647 0.59444694
position of ions in cartesian coordinates (Angst):
4.53279960 2.68227350 4.83333120
5.40484820 4.93060550 3.65603770
3.10984510 3.58752020 6.94150130
2.52421110 6.12485290 6.11130750
3.25320790 2.42209870 5.81257680
5.84871330 3.48421620 4.27723270
2.40251160 5.02695370 7.34002060
5.65498450 6.55900760 3.57072930
3.47448560 1.12912160 6.50716050
2.03537580 2.38413930 4.95766540
6.44296920 2.67571850 3.18943480
6.81204670 3.71782400 5.38855690
0.95216480 4.83318500 7.56054840
3.10538560 5.51193790 8.55324060
4.37069190 7.20426200 3.16675930
6.72213290 6.88165610 2.57648940
6.04786680 7.07814560 4.92351420
3.40662440 6.49166470 5.94446940
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1347
Maximum index for augmentation-charges 4063 (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) : 0.3662002E+03 (-0.1430231E+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 = 830.37398640
-Hartree energ DENC = -2623.95199412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84714861
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01247587
eigenvalues EBANDS = -272.78125632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.20022669 eV
energy without entropy = 366.21270256 energy(sigma->0) = 366.20438531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3650990E+03 (-0.3534091E+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 = 830.37398640
-Hartree energ DENC = -2623.95199412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84714861
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145611
eigenvalues EBANDS = -637.89420076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.10121422 eV
energy without entropy = 1.09975812 energy(sigma->0) = 1.10072885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9671364E+02 (-0.9638170E+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 = 830.37398640
-Hartree energ DENC = -2623.95199412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84714861
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02270305
eigenvalues EBANDS = -734.62908336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61242143 eV
energy without entropy = -95.63512448 energy(sigma->0) = -95.61998911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4674536E+01 (-0.4663769E+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 = 830.37398640
-Hartree energ DENC = -2623.95199412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84714861
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02889769
eigenvalues EBANDS = -739.30981350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28695693 eV
energy without entropy = -100.31585462 energy(sigma->0) = -100.29658949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9241745E-01 (-0.9238039E-01)
number of electron 49.9999998 magnetization
augmentation part 2.6735624 magnetization
Broyden mixing:
rms(total) = 0.22311E+01 rms(broyden)= 0.22301E+01
rms(prec ) = 0.27421E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2623.95199412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84714861
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02857603
eigenvalues EBANDS = -739.40190929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37937438 eV
energy without entropy = -100.40795041 energy(sigma->0) = -100.38889972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8698661E+01 (-0.3090815E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1120049 magnetization
Broyden mixing:
rms(total) = 0.11758E+01 rms(broyden)= 0.11755E+01
rms(prec ) = 0.13089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2727.32406952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64456028
PAW double counting = 3117.35238378 -3055.77431381
entropy T*S EENTRO = 0.02444874
eigenvalues EBANDS = -632.61285998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68071292 eV
energy without entropy = -91.70516166 energy(sigma->0) = -91.68886250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8328161E+00 (-0.1815567E+00)
number of electron 49.9999998 magnetization
augmentation part 2.0237692 magnetization
Broyden mixing:
rms(total) = 0.48467E+00 rms(broyden)= 0.48460E+00
rms(prec ) = 0.59019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
1.1395 1.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2753.88728383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76907384
PAW double counting = 4769.31916490 -4707.85723733
entropy T*S EENTRO = 0.02093409
eigenvalues EBANDS = -607.22168608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84789683 eV
energy without entropy = -90.86883092 energy(sigma->0) = -90.85487486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3797279E+00 (-0.5520952E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0464330 magnetization
Broyden mixing:
rms(total) = 0.16916E+00 rms(broyden)= 0.16914E+00
rms(prec ) = 0.22847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2017 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2768.75219709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01039259
PAW double counting = 5488.17729391 -5426.71804878
entropy T*S EENTRO = 0.01904612
eigenvalues EBANDS = -593.21379329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46816894 eV
energy without entropy = -90.48721507 energy(sigma->0) = -90.47451765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8298248E-01 (-0.1343420E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0502220 magnetization
Broyden mixing:
rms(total) = 0.42533E-01 rms(broyden)= 0.42510E-01
rms(prec ) = 0.83213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
2.4056 1.1091 1.1091 1.5395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2784.55804014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04340455
PAW double counting = 5801.65586159 -5740.25132584
entropy T*S EENTRO = 0.01819127
eigenvalues EBANDS = -578.30241549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38518646 eV
energy without entropy = -90.40337774 energy(sigma->0) = -90.39125022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3892099E-02 (-0.4823237E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0393650 magnetization
Broyden mixing:
rms(total) = 0.32576E-01 rms(broyden)= 0.32562E-01
rms(prec ) = 0.53664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.2685 2.2685 0.9226 1.1294 1.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2793.28700013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42118703
PAW double counting = 5842.46155855 -5781.07223874
entropy T*S EENTRO = 0.01761825
eigenvalues EBANDS = -569.93155692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38129437 eV
energy without entropy = -90.39891262 energy(sigma->0) = -90.38716712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3871239E-02 (-0.8108932E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0427939 magnetization
Broyden mixing:
rms(total) = 0.11658E-01 rms(broyden)= 0.11655E-01
rms(prec ) = 0.30246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
2.6505 2.0312 1.0102 1.1740 1.2133 1.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2793.69870433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34242823
PAW double counting = 5785.01052146 -5723.58579481
entropy T*S EENTRO = 0.01717790
eigenvalues EBANDS = -569.47993164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38516560 eV
energy without entropy = -90.40234351 energy(sigma->0) = -90.39089157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3196972E-02 (-0.6648414E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0465431 magnetization
Broyden mixing:
rms(total) = 0.13703E-01 rms(broyden)= 0.13694E-01
rms(prec ) = 0.23630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
2.6232 2.6232 0.9708 1.1427 1.1427 1.0364 1.0364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2796.09933239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41741484
PAW double counting = 5786.59116239 -5725.15539474
entropy T*S EENTRO = 0.01670068
eigenvalues EBANDS = -567.16805095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38836258 eV
energy without entropy = -90.40506326 energy(sigma->0) = -90.39392947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2314789E-02 (-0.1970263E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0441957 magnetization
Broyden mixing:
rms(total) = 0.77439E-02 rms(broyden)= 0.77414E-02
rms(prec ) = 0.14735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
3.1987 2.5017 2.0112 0.9428 1.0877 1.0877 1.0676 1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2797.08281065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41802831
PAW double counting = 5773.46969356 -5712.03314595
entropy T*S EENTRO = 0.01670169
eigenvalues EBANDS = -566.18828191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39067737 eV
energy without entropy = -90.40737905 energy(sigma->0) = -90.39624459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3135389E-02 (-0.1375136E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0428297 magnetization
Broyden mixing:
rms(total) = 0.71706E-02 rms(broyden)= 0.71681E-02
rms(prec ) = 0.10360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
4.2791 2.4176 2.4176 1.1613 1.1613 1.0721 0.8933 0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2798.55158850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45743742
PAW double counting = 5783.72649778 -5722.28987789
entropy T*S EENTRO = 0.01653831
eigenvalues EBANDS = -564.76195746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39381275 eV
energy without entropy = -90.41035107 energy(sigma->0) = -90.39932552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1533136E-02 (-0.2521731E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0422127 magnetization
Broyden mixing:
rms(total) = 0.56754E-02 rms(broyden)= 0.56748E-02
rms(prec ) = 0.79613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
4.9606 2.5291 2.4743 1.0536 1.0536 1.3092 1.1125 1.1125 0.8878 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2799.00717313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46744072
PAW double counting = 5784.62735143 -5723.19220130
entropy T*S EENTRO = 0.01643472
eigenvalues EBANDS = -564.31633593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39534589 eV
energy without entropy = -90.41178061 energy(sigma->0) = -90.40082413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1398392E-02 (-0.1024794E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0443232 magnetization
Broyden mixing:
rms(total) = 0.34931E-02 rms(broyden)= 0.34870E-02
rms(prec ) = 0.48907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8369
6.0026 2.8218 2.5271 1.7912 1.0292 1.0292 1.1157 1.1157 0.9427 0.9427
0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2798.92555099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45192171
PAW double counting = 5778.39572150 -5716.95663389
entropy T*S EENTRO = 0.01639087
eigenvalues EBANDS = -564.38773106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39674428 eV
energy without entropy = -90.41313515 energy(sigma->0) = -90.40220791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6578499E-03 (-0.1120990E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0443034 magnetization
Broyden mixing:
rms(total) = 0.32401E-02 rms(broyden)= 0.32399E-02
rms(prec ) = 0.40539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8431
6.3273 2.9902 2.3730 2.1818 1.0488 1.0488 1.1623 1.1623 0.9754 0.9754
0.9563 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2798.95643881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44962256
PAW double counting = 5779.12847329 -5717.69004229
entropy T*S EENTRO = 0.01642647
eigenvalues EBANDS = -564.35458093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39740213 eV
energy without entropy = -90.41382860 energy(sigma->0) = -90.40287762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3477790E-03 (-0.9212426E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0442527 magnetization
Broyden mixing:
rms(total) = 0.16181E-02 rms(broyden)= 0.16174E-02
rms(prec ) = 0.20800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9499
7.0074 3.6840 2.5823 2.2322 1.7159 1.0745 1.0745 1.1324 1.1324 0.9682
0.9682 0.8883 0.8883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2798.90537401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44534110
PAW double counting = 5780.48091153 -5719.04186866
entropy T*S EENTRO = 0.01642464
eigenvalues EBANDS = -564.40232209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39774991 eV
energy without entropy = -90.41417455 energy(sigma->0) = -90.40322479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1543623E-03 (-0.7090235E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0435733 magnetization
Broyden mixing:
rms(total) = 0.84862E-03 rms(broyden)= 0.84707E-03
rms(prec ) = 0.10701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9099
7.1673 3.8914 2.6131 2.2845 1.7188 1.0651 1.0651 1.0767 1.0767 1.0764
1.0764 0.9660 0.8304 0.8304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2798.97100147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45004732
PAW double counting = 5783.94836609 -5722.51055002
entropy T*S EENTRO = 0.01642890
eigenvalues EBANDS = -564.34033268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39790427 eV
energy without entropy = -90.41433317 energy(sigma->0) = -90.40338057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3451810E-04 (-0.4850788E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0435829 magnetization
Broyden mixing:
rms(total) = 0.74701E-03 rms(broyden)= 0.74694E-03
rms(prec ) = 0.91350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9632
7.5118 4.0571 2.5960 2.5960 1.7639 1.7639 1.0938 1.0938 1.1328 1.1328
1.0450 1.0450 0.9572 0.8293 0.8293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2798.95421420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44917900
PAW double counting = 5783.26805862 -5721.83013712
entropy T*S EENTRO = 0.01644016
eigenvalues EBANDS = -564.35640285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39793879 eV
energy without entropy = -90.41437895 energy(sigma->0) = -90.40341885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3905199E-04 (-0.1031839E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0436635 magnetization
Broyden mixing:
rms(total) = 0.33119E-03 rms(broyden)= 0.33095E-03
rms(prec ) = 0.42433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9364
7.6241 4.2199 2.8382 2.8382 1.9808 1.5551 1.0846 1.0846 1.0669 1.0669
1.1202 1.1202 0.9429 0.8237 0.8081 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2798.93737977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44856054
PAW double counting = 5781.76944974 -5720.33138046
entropy T*S EENTRO = 0.01644324
eigenvalues EBANDS = -564.37280872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39797784 eV
energy without entropy = -90.41442108 energy(sigma->0) = -90.40345892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4750640E-05 (-0.4717948E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0436635 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.37398640
-Hartree energ DENC = -2798.93582037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44852119
PAW double counting = 5781.75664966 -5720.31849493
entropy T*S EENTRO = 0.01643107
eigenvalues EBANDS = -564.37440681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39798259 eV
energy without entropy = -90.41441366 energy(sigma->0) = -90.40345962
--------------------------------------------------------------------------------------------------------
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 -79.6852 2 -79.7296 3 -79.6527 4 -79.6665 5 -93.0198
6 -93.1149 7 -92.9908 8 -92.8932 9 -39.5802 10 -39.5410
11 -39.6620 12 -39.6629 13 -39.7072 14 -39.6473 15 -39.8011
16 -39.8519 17 -39.8476 18 -44.0139
E-fermi : -5.7843 XC(G=0): -2.6781 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2570 2.00000
2 -24.0406 2.00000
3 -23.7036 2.00000
4 -23.3568 2.00000
5 -14.1415 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.027 -0.021 -0.002 0.033 0.027 0.002
-16.764 20.570 0.034 0.027 0.002 -0.043 -0.035 -0.003
-0.027 0.034 -10.243 0.024 -0.047 12.652 -0.032 0.063
-0.021 0.027 0.024 -10.260 0.069 -0.032 12.674 -0.092
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0.027 -0.035 -0.032 12.674 -0.092 0.043 -15.576 0.124
0.002 -0.003 0.063 -0.092 12.772 -0.085 0.124 -15.708
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.092 0.074 0.002 0.037 0.030 0.001
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0.001 0.001 0.065 -0.094 0.402 0.018 -0.027 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 27.04389 821.12698 -17.79898 9.17926 -147.18886 -610.52155
Hartree 758.18009 1284.16647 756.60061 -22.08741 -83.78626 -427.19759
E(xc) -204.21897 -203.70046 -204.46968 0.14074 -0.17682 -0.35732
Local -1358.85487 -2665.51050 -1330.90501 22.77475 222.94848 1020.57023
n-local 16.95682 16.35712 16.67379 0.35823 -0.19384 -0.62635
augment 6.83654 6.88441 8.02124 -0.59688 0.40184 0.73510
Kinetic 743.70980 730.78453 761.91573 -9.86241 8.07484 17.29660
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8136468 -2.3583957 -2.4292461 -0.0937214 0.0793848 -0.1008792
in kB -4.5079611 -3.7785681 -3.8920830 -0.1501583 0.1271885 -0.1616263
external PRESSURE = -4.0595374 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
-----------------------------------------------------------------------------------------------
-.270E+02 0.149E+03 0.643E+02 0.264E+02 -.160E+03 -.731E+02 0.917E+00 0.110E+02 0.866E+01 0.108E-04 -.452E-03 0.685E-03
-.226E+02 -.453E+02 0.121E+03 0.869E+01 0.417E+02 -.132E+03 0.139E+02 0.377E+01 0.109E+02 0.720E-03 0.307E-03 0.404E-03
0.148E+02 0.685E+02 -.157E+03 -.420E+01 -.724E+02 0.172E+03 -.107E+02 0.423E+01 -.149E+02 0.350E-03 -.656E-03 0.521E-03
0.111E+03 -.157E+03 0.470E+02 -.146E+03 0.164E+03 -.642E+02 0.344E+02 -.637E+01 0.172E+02 -.859E-03 0.967E-03 -.232E-03
0.915E+02 0.148E+03 -.134E+01 -.940E+02 -.150E+03 0.116E+01 0.242E+01 0.225E+01 -.221E-01 -.671E-03 -.569E-04 0.117E-02
-.153E+03 0.684E+02 0.252E+02 0.157E+03 -.693E+02 -.252E+02 -.405E+01 0.753E+00 0.769E-01 0.102E-02 -.517E-03 0.287E-03
0.856E+02 -.426E+02 -.143E+03 -.869E+02 0.444E+02 0.145E+03 0.142E+01 -.202E+01 -.227E+01 0.109E-03 0.361E-03 -.705E-03
-.455E+02 -.141E+03 0.433E+02 0.457E+02 0.144E+03 -.433E+02 -.264E+00 -.325E+01 0.802E-02 0.156E-03 0.114E-02 -.160E-04
0.124E+01 0.458E+02 -.221E+02 -.765E+00 -.486E+02 0.236E+02 -.476E+00 0.278E+01 -.149E+01 -.492E-04 -.113E-03 0.119E-03
0.441E+02 0.178E+02 0.257E+02 -.467E+02 -.179E+02 -.275E+02 0.258E+01 0.850E-01 0.183E+01 -.102E-03 -.575E-04 0.880E-04
-.296E+02 0.292E+02 0.346E+02 0.309E+02 -.311E+02 -.370E+02 -.129E+01 0.176E+01 0.238E+01 0.109E-03 -.158E-03 -.847E-04
-.428E+02 0.176E+01 -.285E+02 0.449E+02 -.130E+01 0.309E+02 -.204E+01 -.487E+00 -.235E+01 0.123E-03 -.344E-04 0.144E-03
0.477E+02 0.926E+00 -.197E+02 -.510E+02 -.134E+01 0.202E+02 0.317E+01 0.416E+00 -.488E+00 -.895E-04 0.167E-04 0.180E-05
-.105E+02 -.186E+02 -.449E+02 0.120E+02 0.196E+02 0.476E+02 -.150E+01 -.104E+01 -.261E+01 0.326E-04 0.717E-04 0.488E-04
0.241E+02 -.288E+02 0.202E+02 -.268E+02 0.302E+02 -.211E+02 0.269E+01 -.134E+01 0.855E+00 -.353E-04 0.148E-03 0.623E-06
-.294E+02 -.193E+02 0.280E+02 0.316E+02 0.200E+02 -.301E+02 -.222E+01 -.678E+00 0.208E+01 0.478E-04 0.125E-03 -.817E-04
-.200E+02 -.277E+02 -.256E+02 0.209E+02 0.288E+02 0.282E+02 -.823E+00 -.106E+01 -.271E+01 -.799E-05 0.122E-03 0.982E-04
-.703E+02 -.559E+02 0.131E+02 0.777E+02 0.593E+02 -.147E+02 -.744E+01 -.329E+01 0.162E+01 -.772E-03 -.185E-03 0.166E-03
-----------------------------------------------------------------------------------------------
-.307E+02 -.749E+01 -.187E+02 -.284E-13 -.782E-13 -.284E-13 0.307E+02 0.747E+01 0.187E+02 0.969E-04 0.102E-02 0.261E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53280 2.68227 4.83333 0.301833 0.101489 -0.154773
5.40485 4.93061 3.65604 -0.019579 0.244102 -0.096143
3.10985 3.58752 6.94150 -0.077776 0.347403 0.331420
2.52421 6.12485 6.11131 -0.039906 0.024442 -0.009399
3.25321 2.42210 5.81258 -0.134787 -0.304857 -0.205642
5.84871 3.48422 4.27723 -0.084421 -0.120578 0.082128
2.40251 5.02695 7.34002 0.130167 -0.167073 -0.056327
5.65498 6.55901 3.57073 -0.075410 -0.033796 0.032138
3.47449 1.12912 6.50716 0.000012 -0.031030 0.049355
2.03538 2.38414 4.95767 -0.041144 -0.004527 0.000531
6.44297 2.67572 3.18943 0.032769 -0.084197 -0.049595
6.81205 3.71782 5.38856 0.013365 -0.022366 0.060936
0.95216 4.83319 7.56055 -0.091348 -0.000653 -0.019344
3.10539 5.51194 8.55324 0.043325 0.004457 0.092123
4.37069 7.20426 3.16676 0.044810 -0.017457 -0.004664
6.72213 6.88166 2.57649 -0.025125 -0.016476 0.052357
6.04787 7.07815 4.92351 0.004864 -0.014255 -0.061870
3.40662 6.49166 5.94447 0.018351 0.095372 -0.043231
-----------------------------------------------------------------------------------
total drift: -0.024522 -0.019729 -0.000782
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3979825942 eV
energy without entropy= -90.4144136637 energy(sigma->0) = -90.40345962
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.986 0.004 4.223
2 1.234 2.977 0.005 4.215
3 1.237 2.976 0.005 4.218
4 1.247 2.943 0.011 4.201
5 0.672 0.967 0.319 1.957
6 0.670 0.962 0.313 1.945
7 0.677 0.964 0.298 1.938
8 0.686 0.976 0.202 1.864
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 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.247
User time (sec): 157.395
System time (sec): 0.852
Elapsed time (sec): 158.417
Maximum memory used (kb): 892568.
Average memory used (kb): N/A
Minor page faults: 130263
Major page faults: 0
Voluntary context switches: 2728