./iterations/neb0_image07_iter24_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 2024.09.29 21:34:59
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 0.470 0.224 0.484- 6 1.64 5 1.65
2 0.550 0.465 0.396- 8 1.63 6 1.66
3 0.331 0.363 0.671- 7 1.63 5 1.64
4 0.364 0.597 0.548- 7 1.68 8 1.71
5 0.333 0.229 0.576- 9 1.49 10 1.50 3 1.64 1 1.65
6 0.600 0.314 0.440- 12 1.50 11 1.51 1 1.64 2 1.66
7 0.292 0.521 0.680- 14 1.49 13 1.51 3 1.63 4 1.68
8 0.500 0.612 0.445- 17 1.46 16 1.50 2 1.63 4 1.71
9 0.332 0.109 0.665- 5 1.49
10 0.216 0.230 0.482- 5 1.50
11 0.666 0.238 0.327- 6 1.51
12 0.696 0.325 0.555- 6 1.50
13 0.142 0.521 0.694- 7 1.51
14 0.342 0.559 0.816- 7 1.49
15 0.340 0.812 0.413-
16 0.514 0.680 0.312- 8 1.50
17 0.595 0.677 0.534- 8 1.46
18 0.327 0.797 0.496-
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)
0.469997880 0.224078010 0.484351200
0.549858410 0.465044380 0.395533090
0.331130570 0.362584660 0.670531810
0.363585980 0.596744550 0.547551880
0.332629630 0.228861760 0.575719760
0.600389900 0.313603270 0.439600080
0.292473300 0.521103930 0.680077390
0.499651820 0.612150530 0.444773270
0.332135570 0.109301620 0.665369630
0.215568660 0.229604660 0.481664260
0.665602510 0.237634400 0.326869010
0.696313990 0.324770660 0.554997340
0.141786140 0.521111700 0.694108720
0.341939700 0.559214970 0.815816960
0.339985920 0.811809650 0.412694370
0.514400800 0.680476400 0.312315390
0.595394020 0.677026470 0.533555500
0.327241360 0.797396350 0.495528350
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)
0.46999788 0.22407801 0.48435120
0.54985841 0.46504438 0.39553309
0.33113057 0.36258466 0.67053181
0.36358598 0.59674455 0.54755188
0.33262963 0.22886176 0.57571976
0.60038990 0.31360327 0.43960008
0.29247330 0.52110393 0.68007739
0.49965182 0.61215053 0.44477327
0.33213557 0.10930162 0.66536963
0.21556866 0.22960466 0.48166426
0.66560251 0.23763440 0.32686901
0.69631399 0.32477066 0.55499734
0.14178614 0.52111170 0.69410872
0.34193970 0.55921497 0.81581696
0.33998592 0.81180965 0.41269437
0.51440080 0.68047640 0.31231539
0.59539402 0.67702647 0.53355550
0.32724136 0.79739635 0.49552835
position of ions in cartesian coordinates (Angst):
4.69997880 2.24078010 4.84351200
5.49858410 4.65044380 3.95533090
3.31130570 3.62584660 6.70531810
3.63585980 5.96744550 5.47551880
3.32629630 2.28861760 5.75719760
6.00389900 3.13603270 4.39600080
2.92473300 5.21103930 6.80077390
4.99651820 6.12150530 4.44773270
3.32135570 1.09301620 6.65369630
2.15568660 2.29604660 4.81664260
6.65602510 2.37634400 3.26869010
6.96313990 3.24770660 5.54997340
1.41786140 5.21111700 6.94108720
3.41939700 5.59214970 8.15816960
3.39985920 8.11809650 4.12694370
5.14400800 6.80476400 3.12315390
5.95394020 6.77026470 5.33555500
3.27241360 7.97396350 4.95528350
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3696383E+03 (-0.1428347E+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 = 1082.85872911
-Hartree energ DENC = -2879.78649058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02277451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00458448
eigenvalues EBANDS = -266.17696829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.63827826 eV
energy without entropy = 369.64286274 energy(sigma->0) = 369.63980642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3663325E+03 (-0.3535948E+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 = 1082.85872911
-Hartree energ DENC = -2879.78649058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02277451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00355934
eigenvalues EBANDS = -632.51761406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30577631 eV
energy without entropy = 3.30221697 energy(sigma->0) = 3.30458987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9867042E+02 (-0.9831198E+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 = 1082.85872911
-Hartree energ DENC = -2879.78649058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02277451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01623495
eigenvalues EBANDS = -731.20071091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.36464493 eV
energy without entropy = -95.38087988 energy(sigma->0) = -95.37005658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4636227E+01 (-0.4623358E+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 = 1082.85872911
-Hartree energ DENC = -2879.78649058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02277451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02129172
eigenvalues EBANDS = -735.84199487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00087211 eV
energy without entropy = -100.02216383 energy(sigma->0) = -100.00796935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9320796E-01 (-0.9317560E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6918533 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22232E+01
rms(prec ) = 0.27304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -2879.78649058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02277451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02089589
eigenvalues EBANDS = -735.93480699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09408007 eV
energy without entropy = -100.11497595 energy(sigma->0) = -100.10104536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8539263E+01 (-0.3074605E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1191944 magnetization
Broyden mixing:
rms(total) = 0.11560E+01 rms(broyden)= 0.11556E+01
rms(prec ) = 0.12869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -2980.87367130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70572752
PAW double counting = 3097.68850831 -3036.03565033
entropy T*S EENTRO = 0.02318005
eigenvalues EBANDS = -631.55679205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55481750 eV
energy without entropy = -91.57799755 energy(sigma->0) = -91.56254419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8032142E+00 (-0.1644197E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0324551 magnetization
Broyden mixing:
rms(total) = 0.47435E+00 rms(broyden)= 0.47428E+00
rms(prec ) = 0.57904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
1.1278 1.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3006.05610937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72721999
PAW double counting = 4697.43936407 -4635.88554859
entropy T*S EENTRO = 0.01951529
eigenvalues EBANDS = -607.48992496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75160326 eV
energy without entropy = -90.77111855 energy(sigma->0) = -90.75810836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3657172E+00 (-0.5440439E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0534556 magnetization
Broyden mixing:
rms(total) = 0.16493E+00 rms(broyden)= 0.16491E+00
rms(prec ) = 0.22570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.1722 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3021.29072732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95340578
PAW double counting = 5405.72126139 -5344.16407356
entropy T*S EENTRO = 0.01650976
eigenvalues EBANDS = -593.11614246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38588610 eV
energy without entropy = -90.40239586 energy(sigma->0) = -90.39138936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8598462E-01 (-0.1292142E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0540292 magnetization
Broyden mixing:
rms(total) = 0.43013E-01 rms(broyden)= 0.42992E-01
rms(prec ) = 0.86652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
2.3805 1.0843 1.0843 1.4848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3037.28333860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94322399
PAW double counting = 5687.41078116 -5625.90902540
entropy T*S EENTRO = 0.01646257
eigenvalues EBANDS = -577.97188551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29990148 eV
energy without entropy = -90.31636405 energy(sigma->0) = -90.30538901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9704654E-02 (-0.3193059E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0464300 magnetization
Broyden mixing:
rms(total) = 0.27729E-01 rms(broyden)= 0.27720E-01
rms(prec ) = 0.54498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6697
2.5227 2.5227 0.9722 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3045.53641703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27332573
PAW double counting = 5707.21583881 -5645.72610107
entropy T*S EENTRO = 0.01715118
eigenvalues EBANDS = -570.02787476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29019683 eV
energy without entropy = -90.30734801 energy(sigma->0) = -90.29591389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4443945E-02 (-0.1208698E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0530580 magnetization
Broyden mixing:
rms(total) = 0.18025E-01 rms(broyden)= 0.18016E-01
rms(prec ) = 0.32835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.5247 2.3284 1.0293 1.0293 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3048.62383998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25328695
PAW double counting = 5628.64955752 -5567.11772635
entropy T*S EENTRO = 0.01736759
eigenvalues EBANDS = -566.96716681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29464077 eV
energy without entropy = -90.31200836 energy(sigma->0) = -90.30042997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1149027E-02 (-0.2647498E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0494598 magnetization
Broyden mixing:
rms(total) = 0.95483E-02 rms(broyden)= 0.95449E-02
rms(prec ) = 0.22463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
3.0185 2.4274 1.6113 0.9118 1.1298 1.1298 1.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3050.53473887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33735175
PAW double counting = 5652.29607832 -5590.77161141
entropy T*S EENTRO = 0.01736815
eigenvalues EBANDS = -565.13411805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29578980 eV
energy without entropy = -90.31315795 energy(sigma->0) = -90.30157918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.4878021E-02 (-0.3904264E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0496846 magnetization
Broyden mixing:
rms(total) = 0.92641E-02 rms(broyden)= 0.92570E-02
rms(prec ) = 0.14703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6138
3.3214 2.2624 2.2624 1.1350 1.1350 0.9452 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3052.71186381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36056820
PAW double counting = 5644.36284792 -5582.82481705
entropy T*S EENTRO = 0.01723725
eigenvalues EBANDS = -562.99852064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30066782 eV
energy without entropy = -90.31790508 energy(sigma->0) = -90.30641357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1327166E-02 (-0.5554790E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0496259 magnetization
Broyden mixing:
rms(total) = 0.50109E-02 rms(broyden)= 0.50102E-02
rms(prec ) = 0.91288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7073
4.2441 2.6394 2.1309 0.9800 0.9800 1.1100 1.1100 1.0859 1.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3053.18479972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36804655
PAW double counting = 5646.20576434 -5584.66939256
entropy T*S EENTRO = 0.01734603
eigenvalues EBANDS = -562.53283993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30199499 eV
energy without entropy = -90.31934102 energy(sigma->0) = -90.30777700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2810082E-02 (-0.9332236E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0492531 magnetization
Broyden mixing:
rms(total) = 0.34308E-02 rms(broyden)= 0.34247E-02
rms(prec ) = 0.57329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8218
5.5495 2.7189 2.2630 1.5235 1.1026 1.1026 0.9507 0.9507 1.0281 1.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3053.63036747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36524634
PAW double counting = 5645.28936987 -5583.75414042
entropy T*S EENTRO = 0.01743945
eigenvalues EBANDS = -562.08623314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30480507 eV
energy without entropy = -90.32224452 energy(sigma->0) = -90.31061822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1696286E-02 (-0.1582214E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0489878 magnetization
Broyden mixing:
rms(total) = 0.24739E-02 rms(broyden)= 0.24736E-02
rms(prec ) = 0.37135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8868
6.2993 2.7847 2.4167 1.9100 1.0823 1.0823 1.1119 1.1119 0.9285 1.0137
1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3053.83942025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36768800
PAW double counting = 5648.37150395 -5586.83737210
entropy T*S EENTRO = 0.01742373
eigenvalues EBANDS = -561.88020498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30650136 eV
energy without entropy = -90.32392509 energy(sigma->0) = -90.31230927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1027215E-02 (-0.2140685E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0492866 magnetization
Broyden mixing:
rms(total) = 0.12869E-02 rms(broyden)= 0.12843E-02
rms(prec ) = 0.19894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9305
6.7940 3.0452 2.6236 1.8924 1.0766 1.0766 1.4960 1.1242 1.1242 0.9638
0.9749 0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3053.83411645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36337548
PAW double counting = 5647.51559135 -5585.98118793
entropy T*S EENTRO = 0.01739185
eigenvalues EBANDS = -561.88246318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30752857 eV
energy without entropy = -90.32492042 energy(sigma->0) = -90.31332586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.4609301E-03 (-0.4616908E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0493479 magnetization
Broyden mixing:
rms(total) = 0.93182E-03 rms(broyden)= 0.93158E-03
rms(prec ) = 0.12426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9918
7.3687 3.8279 2.6486 2.1750 1.6567 1.0749 1.0749 1.0981 1.0981 1.0229
1.0229 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3053.77209787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36047330
PAW double counting = 5647.70510403 -5586.17062151
entropy T*S EENTRO = 0.01740889
eigenvalues EBANDS = -561.94213666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30798950 eV
energy without entropy = -90.32539839 energy(sigma->0) = -90.31379247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1204795E-03 (-0.1488241E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0493948 magnetization
Broyden mixing:
rms(total) = 0.54542E-03 rms(broyden)= 0.54521E-03
rms(prec ) = 0.70939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9890
7.5397 4.0994 2.5308 2.4228 1.6911 1.0930 1.0930 1.1632 1.1632 1.0897
1.0897 0.9226 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3053.75287855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35906902
PAW double counting = 5647.27843148 -5585.74376646
entropy T*S EENTRO = 0.01740998
eigenvalues EBANDS = -561.96025576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30810998 eV
energy without entropy = -90.32551997 energy(sigma->0) = -90.31391331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.6731992E-04 (-0.1163655E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0493599 magnetization
Broyden mixing:
rms(total) = 0.24218E-03 rms(broyden)= 0.24178E-03
rms(prec ) = 0.34009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
7.7442 4.4802 2.6217 2.6217 1.7844 1.5470 1.0883 1.0883 1.1226 1.1226
1.0514 1.0514 0.9589 0.9589 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3053.74540955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35886700
PAW double counting = 5647.21802043 -5585.68335157
entropy T*S EENTRO = 0.01740575
eigenvalues EBANDS = -561.96758967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30817730 eV
energy without entropy = -90.32558305 energy(sigma->0) = -90.31397922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2607522E-04 (-0.4257777E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0492987 magnetization
Broyden mixing:
rms(total) = 0.25063E-03 rms(broyden)= 0.25056E-03
rms(prec ) = 0.31738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9912
7.8200 4.6087 2.6912 2.6912 1.8110 1.8110 1.0848 1.0848 1.1088 1.1088
1.1141 1.1141 0.9779 0.9779 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3053.75660526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35965104
PAW double counting = 5647.44670436 -5585.91206958
entropy T*S EENTRO = 0.01740665
eigenvalues EBANDS = -561.95717088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30820338 eV
energy without entropy = -90.32561002 energy(sigma->0) = -90.31400559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.8307759E-05 (-0.1476248E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0492987 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85872911
-Hartree energ DENC = -3053.75630492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35960651
PAW double counting = 5647.33992285 -5585.80525646
entropy T*S EENTRO = 0.01741031
eigenvalues EBANDS = -561.95747028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30821168 eV
energy without entropy = -90.32562199 energy(sigma->0) = -90.31401512
--------------------------------------------------------------------------------------------------------
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 -79.5623 2 -79.7263 3 -79.6117 4 -79.6680 5 -93.0761
6 -93.1668 7 -93.2964 8 -93.3544 9 -39.5810 10 -39.5652
11 -39.6396 12 -39.5504 13 -39.6850 14 -39.6674 15 -40.0174
16 -39.8523 17 -39.6334 18 -40.1793
E-fermi : -5.6617 XC(G=0): -2.6011 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2192 2.00000
2 -23.7741 2.00000
3 -23.5765 2.00000
4 -23.0977 2.00000
5 -14.2204 2.00000
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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
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-16.735 20.533 0.057 0.028 -0.003 -0.072 -0.035 0.004
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.051 -0.085 0.407 0.015 -0.024 0.076
------------------------ 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 24.38855 1238.88507 -180.41703 -85.97910 -40.31482 -738.85647
Hartree 754.33343 1685.73353 613.68424 -58.47122 -37.00915 -481.63830
E(xc) -203.94994 -203.32502 -204.02364 -0.15961 -0.12628 -0.64374
Local -1359.15986 -3484.46160 -1018.49520 141.36491 77.04494 1199.29253
n-local 13.57416 14.12327 16.14944 0.89686 1.33636 -0.98619
augment 7.74937 7.10879 7.66864 0.02814 -0.17272 0.86498
Kinetic 749.93031 734.33819 748.60814 1.09765 0.30280 26.38036
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6009244 -0.0647168 -9.2923610 -1.2223810 1.0611391 4.4131689
in kB -8.9736741 -0.1036878 -14.8880101 -1.9584711 1.7001329 7.0706791
external PRESSURE = -7.9884573 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.195E+03 0.658E+02 0.349E+02 -.213E+03 -.747E+02 -.988E+00 0.182E+02 0.906E+01 0.126E-03 -.486E-03 -.205E-03
-.108E+03 -.351E+02 0.169E+03 0.108E+03 0.350E+02 -.189E+03 -.329E+00 -.913E+00 0.192E+02 0.124E-03 -.420E-04 -.373E-03
0.596E+02 0.645E+02 -.183E+03 -.523E+02 -.696E+02 0.200E+03 -.718E+01 0.450E+01 -.172E+02 0.934E-04 -.843E-04 0.473E-03
0.905E+02 -.150E+03 0.189E+01 -.995E+02 0.161E+03 -.757E+01 0.898E+01 -.108E+02 0.571E+01 -.913E-04 0.123E-03 0.244E-03
0.118E+03 0.143E+03 -.157E+02 -.120E+03 -.145E+03 0.157E+02 0.243E+01 0.163E+01 -.213E+00 0.297E-03 0.181E-03 0.123E-03
-.174E+03 0.700E+02 0.418E+02 0.176E+03 -.718E+02 -.404E+02 -.273E+01 0.165E+01 -.130E+01 -.305E-03 -.131E-03 0.153E-04
0.109E+03 -.966E+02 -.129E+03 -.111E+03 0.937E+02 0.134E+03 0.201E+01 0.274E+01 -.541E+01 0.798E-04 -.319E-03 0.134E-03
-.556E+02 -.152E+03 0.600E+02 0.642E+02 0.154E+03 -.605E+02 -.888E+01 -.200E+01 0.130E+01 0.933E-04 -.404E-04 -.188E-04
0.100E+02 0.413E+02 -.296E+02 -.100E+02 -.437E+02 0.314E+02 -.948E-03 0.252E+01 -.189E+01 -.141E-04 -.778E-04 0.378E-04
0.457E+02 0.155E+02 0.265E+02 -.480E+02 -.155E+02 -.283E+02 0.239E+01 -.119E-02 0.195E+01 -.585E-04 -.231E-04 -.949E-05
-.318E+02 0.257E+02 0.361E+02 0.329E+02 -.269E+02 -.382E+02 -.134E+01 0.162E+01 0.227E+01 0.325E-04 -.676E-04 -.642E-04
-.453E+02 0.601E+01 -.288E+02 0.471E+02 -.574E+01 0.310E+02 -.196E+01 -.199E+00 -.235E+01 0.618E-04 0.215E-05 0.692E-04
0.498E+02 -.949E+01 -.158E+02 -.525E+02 0.986E+01 0.156E+02 0.299E+01 0.120E+00 -.418E+00 -.658E-04 -.138E-04 0.603E-04
-.393E+01 -.194E+02 -.496E+02 0.518E+01 0.205E+02 0.522E+02 -.971E+00 -.674E+00 -.291E+01 0.127E-04 0.142E-04 0.608E-04
0.982E+01 -.233E+02 0.311E+02 -.977E+01 0.240E+02 -.326E+02 -.496E+00 -.689E+00 0.378E+01 0.490E-04 0.659E-04 -.118E-04
-.981E+01 -.309E+02 0.432E+02 0.939E+01 0.325E+02 -.457E+02 -.548E+00 -.132E+01 0.277E+01 0.364E-04 0.638E-04 -.624E-04
-.402E+02 -.330E+02 -.206E+02 0.428E+02 0.347E+02 0.230E+02 -.217E+01 -.150E+01 -.202E+01 0.212E-04 0.466E-04 0.353E-04
0.174E+02 -.262E+02 -.114E+02 -.177E+02 0.262E+02 0.127E+02 0.670E+00 0.690E+00 -.383E+01 0.320E-04 0.559E-04 0.624E-04
-----------------------------------------------------------------------------------------------
0.811E+01 -.155E+02 -.843E+01 0.142E-13 -.675E-13 0.888E-14 -.811E+01 0.156E+02 0.842E+01 0.524E-03 -.732E-03 0.570E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69998 2.24078 4.84351 -0.099159 -0.029319 0.106831
5.49858 4.65044 3.95533 0.304868 -0.997114 0.049189
3.31131 3.62585 6.70532 0.104690 -0.560984 -0.056742
3.63586 5.96745 5.47552 -0.019819 -0.427646 0.029481
3.32630 2.28862 5.75720 0.079585 -0.209909 -0.163945
6.00390 3.13603 4.39600 0.035390 -0.130761 0.106611
2.92473 5.21104 6.80077 0.218397 -0.170133 -0.298285
4.99652 6.12151 4.44773 -0.307137 -0.183581 0.841470
3.32136 1.09302 6.65370 -0.016185 0.112872 -0.106105
2.15569 2.29605 4.81664 0.118001 0.005200 0.152873
6.65603 2.37634 3.26869 -0.209433 0.425842 0.129444
6.96314 3.24771 5.54997 -0.147253 0.064592 -0.160244
1.41786 5.21112 6.94109 0.308842 0.492845 -0.618894
3.41940 5.59215 8.15817 0.282758 0.449669 -0.325257
3.39986 8.11810 4.12694 -0.444722 0.009141 2.263478
5.14401 6.80476 3.12315 -0.967049 0.240293 0.207868
5.95394 6.77026 5.33555 0.456562 0.220640 0.374529
3.27241 7.97396 4.95528 0.301664 0.688354 -2.532304
-----------------------------------------------------------------------------------
total drift: -0.002374 0.012926 -0.011052
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3082116845 eV
energy without entropy= -90.3256219934 energy(sigma->0) = -90.31401512
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.970 0.005 4.212
2 1.237 2.973 0.005 4.215
3 1.237 2.980 0.005 4.222
4 1.233 2.939 0.004 4.176
5 0.671 0.951 0.303 1.925
6 0.669 0.943 0.296 1.908
7 0.667 0.932 0.291 1.890
8 0.670 0.931 0.288 1.889
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.149 0.001 0.000 0.150
12 0.150 0.001 0.000 0.151
13 0.148 0.001 0.000 0.149
14 0.151 0.001 0.000 0.152
15 0.143 0.001 0.000 0.144
16 0.149 0.001 0.000 0.150
17 0.157 0.001 0.000 0.157
18 0.139 0.001 0.000 0.140
--------------------------------------------------
tot 9.11 15.63 1.20 25.93
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.083
User time (sec): 157.243
System time (sec): 0.840
Elapsed time (sec): 158.216
Maximum memory used (kb): 888668.
Average memory used (kb): N/A
Minor page faults: 165440
Major page faults: 0
Voluntary context switches: 2445