./iterations/neb0_image09_iter193_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 05:29:49
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.494- 6 1.64 5 1.65
2 0.568 0.452 0.402- 8 1.64 6 1.65
3 0.323 0.349 0.677- 5 1.64 7 1.65
4 0.375 0.578 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.356 0.568 0.798- 7 1.49
15 0.319 0.907 0.427- 18 0.76
16 0.474 0.675 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.287 0.856 0.473- 15 0.76
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)
0.472187800 0.216336090 0.493877710
0.568360670 0.452177640 0.401796100
0.323181350 0.349282320 0.677192740
0.375026380 0.578009750 0.542970860
0.333391520 0.215428310 0.582184510
0.605651500 0.297738640 0.444554090
0.299281380 0.512110000 0.673060270
0.510790070 0.597287660 0.452419360
0.335476310 0.097044180 0.671641850
0.218213430 0.212587680 0.487617650
0.659425250 0.229157650 0.324573980
0.704564220 0.301939360 0.555867520
0.154133220 0.541159930 0.659450630
0.355909330 0.568387750 0.798428480
0.318652850 0.906517490 0.426693350
0.474332710 0.675183380 0.331563020
0.614877810 0.666113460 0.534198960
0.286630290 0.856056640 0.472966600
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)
0.47218780 0.21633609 0.49387771
0.56836067 0.45217764 0.40179610
0.32318135 0.34928232 0.67719274
0.37502638 0.57800975 0.54297086
0.33339152 0.21542831 0.58218451
0.60565150 0.29773864 0.44455409
0.29928138 0.51211000 0.67306027
0.51079007 0.59728766 0.45241936
0.33547631 0.09704418 0.67164185
0.21821343 0.21258768 0.48761765
0.65942525 0.22915765 0.32457398
0.70456422 0.30193936 0.55586752
0.15413322 0.54115993 0.65945063
0.35590933 0.56838775 0.79842848
0.31865285 0.90651749 0.42669335
0.47433271 0.67518338 0.33156302
0.61487781 0.66611346 0.53419896
0.28663029 0.85605664 0.47296660
position of ions in cartesian coordinates (Angst):
4.72187800 2.16336090 4.93877710
5.68360670 4.52177640 4.01796100
3.23181350 3.49282320 6.77192740
3.75026380 5.78009750 5.42970860
3.33391520 2.15428310 5.82184510
6.05651500 2.97738640 4.44554090
2.99281380 5.12110000 6.73060270
5.10790070 5.97287660 4.52419360
3.35476310 0.97044180 6.71641850
2.18213430 2.12587680 4.87617650
6.59425250 2.29157650 3.24573980
7.04564220 3.01939360 5.55867520
1.54133220 5.41159930 6.59450630
3.55909330 5.68387750 7.98428480
3.18652850 9.06517490 4.26693350
4.74332710 6.75183380 3.31563020
6.14877810 6.66113460 5.34198960
2.86630290 8.56056640 4.72966600
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
Maximum index for augmentation-charges 4060 (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) : 0.3742582E+03 (-0.1428130E+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 = 1070.11192929
-Hartree energ DENC = -2861.46341535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05974715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01937304
eigenvalues EBANDS = -267.19429441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.25815772 eV
energy without entropy = 374.23878468 energy(sigma->0) = 374.25170004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709933E+03 (-0.3582647E+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 = 1070.11192929
-Hartree energ DENC = -2861.46341535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05974715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146680
eigenvalues EBANDS = -638.16968770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26485819 eV
energy without entropy = 3.26339139 energy(sigma->0) = 3.26436925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9991019E+02 (-0.9957873E+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 = 1070.11192929
-Hartree energ DENC = -2861.46341535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05974715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443801
eigenvalues EBANDS = -738.09284485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64532775 eV
energy without entropy = -96.65976576 energy(sigma->0) = -96.65014042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4615227E+01 (-0.4604516E+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 = 1070.11192929
-Hartree energ DENC = -2861.46341535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05974715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01799831
eigenvalues EBANDS = -742.71163237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26055497 eV
energy without entropy = -101.27855328 energy(sigma->0) = -101.26655441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9099236E-01 (-0.9095154E-01)
number of electron 49.9999941 magnetization
augmentation part 2.7013875 magnetization
Broyden mixing:
rms(total) = 0.22708E+01 rms(broyden)= 0.22699E+01
rms(prec ) = 0.27741E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -2861.46341535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05974715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01764773
eigenvalues EBANDS = -742.80227415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35154732 eV
energy without entropy = -101.36919506 energy(sigma->0) = -101.35742990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8673847E+01 (-0.3096802E+01)
number of electron 49.9999947 magnetization
augmentation part 2.1328818 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11912E+01
rms(prec ) = 0.13238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -2963.54491590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90111701
PAW double counting = 3158.36377560 -3096.75848430
entropy T*S EENTRO = 0.01757013
eigenvalues EBANDS = -637.40384335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67770032 eV
energy without entropy = -92.69527045 energy(sigma->0) = -92.68355703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8681913E+00 (-0.1718513E+00)
number of electron 49.9999948 magnetization
augmentation part 2.0468294 magnetization
Broyden mixing:
rms(total) = 0.47938E+00 rms(broyden)= 0.47931E+00
rms(prec ) = 0.58304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1135 1.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -2989.95393258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08434021
PAW double counting = 4878.88972176 -4817.41075961
entropy T*S EENTRO = 0.01536999
eigenvalues EBANDS = -612.18132924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80950899 eV
energy without entropy = -91.82487898 energy(sigma->0) = -91.81463232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3752315E+00 (-0.5412703E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0655468 magnetization
Broyden mixing:
rms(total) = 0.16308E+00 rms(broyden)= 0.16307E+00
rms(prec ) = 0.22201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1959 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3005.57797102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38748376
PAW double counting = 5648.94761154 -5587.48114413
entropy T*S EENTRO = 0.01403662
eigenvalues EBANDS = -597.47137478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43427752 eV
energy without entropy = -91.44831414 energy(sigma->0) = -91.43895639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8172083E-01 (-0.1319012E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0678583 magnetization
Broyden mixing:
rms(total) = 0.42281E-01 rms(broyden)= 0.42260E-01
rms(prec ) = 0.85147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
2.4305 1.0968 1.0968 1.6765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3021.33694585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39268163
PAW double counting = 5951.98202136 -5890.56866631
entropy T*S EENTRO = 0.01398786
eigenvalues EBANDS = -582.58271586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35255669 eV
energy without entropy = -91.36654455 energy(sigma->0) = -91.35721931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8275660E-02 (-0.4421894E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0572484 magnetization
Broyden mixing:
rms(total) = 0.29996E-01 rms(broyden)= 0.29984E-01
rms(prec ) = 0.52970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6409
2.4716 2.4716 0.9463 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3031.12225037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77640364
PAW double counting = 5963.90835394 -5902.51016389
entropy T*S EENTRO = 0.01432277
eigenvalues EBANDS = -573.15802760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34428103 eV
energy without entropy = -91.35860380 energy(sigma->0) = -91.34905528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4339056E-02 (-0.1183617E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0640668 magnetization
Broyden mixing:
rms(total) = 0.13210E-01 rms(broyden)= 0.13202E-01
rms(prec ) = 0.29248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
2.7939 1.9233 1.9233 0.9521 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3032.40527039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69118382
PAW double counting = 5886.82185081 -5825.37806030
entropy T*S EENTRO = 0.01427293
eigenvalues EBANDS = -571.83967744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34862008 eV
energy without entropy = -91.36289301 energy(sigma->0) = -91.35337773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3211478E-02 (-0.2845097E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0646324 magnetization
Broyden mixing:
rms(total) = 0.10711E-01 rms(broyden)= 0.10709E-01
rms(prec ) = 0.19000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7659
3.5474 2.5439 1.9975 0.9910 0.9910 1.1454 1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3035.40570036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78801787
PAW double counting = 5901.72088462 -5840.27338707
entropy T*S EENTRO = 0.01423421
eigenvalues EBANDS = -568.94296132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35183156 eV
energy without entropy = -91.36606577 energy(sigma->0) = -91.35657629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3539325E-02 (-0.1198213E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0627585 magnetization
Broyden mixing:
rms(total) = 0.44875E-02 rms(broyden)= 0.44855E-02
rms(prec ) = 0.90437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
4.2097 2.5272 2.1508 1.3758 0.9446 1.0777 1.1719 1.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3036.93368722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79902973
PAW double counting = 5900.42383860 -5838.97632436
entropy T*S EENTRO = 0.01427570
eigenvalues EBANDS = -567.42958381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35537088 eV
energy without entropy = -91.36964658 energy(sigma->0) = -91.36012945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3347617E-02 (-0.7608561E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0618815 magnetization
Broyden mixing:
rms(total) = 0.37404E-02 rms(broyden)= 0.37375E-02
rms(prec ) = 0.59897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8773
5.3115 2.6427 2.2879 1.4322 0.9195 1.0913 1.0913 1.0597 1.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3037.61623275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80821865
PAW double counting = 5907.70858376 -5846.26317195
entropy T*S EENTRO = 0.01432249
eigenvalues EBANDS = -566.75751919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35871850 eV
energy without entropy = -91.37304099 energy(sigma->0) = -91.36349266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1217478E-02 (-0.1325808E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0615781 magnetization
Broyden mixing:
rms(total) = 0.33493E-02 rms(broyden)= 0.33489E-02
rms(prec ) = 0.48482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9731
6.1984 2.8315 2.3376 1.9031 1.1774 1.1774 0.9442 0.9442 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3037.78608330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81175745
PAW double counting = 5909.18933399 -5847.74493028
entropy T*S EENTRO = 0.01430232
eigenvalues EBANDS = -566.59139664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35993598 eV
energy without entropy = -91.37423830 energy(sigma->0) = -91.36470342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1484311E-02 (-0.3330815E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0626343 magnetization
Broyden mixing:
rms(total) = 0.16827E-02 rms(broyden)= 0.16801E-02
rms(prec ) = 0.24811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0291
6.8840 3.2511 2.5769 2.0005 1.2900 1.1594 1.1594 0.9441 0.9441 1.0552
1.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3037.66397821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79869958
PAW double counting = 5903.38811436 -5841.94126736
entropy T*S EENTRO = 0.01427812
eigenvalues EBANDS = -566.70434726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36142029 eV
energy without entropy = -91.37569841 energy(sigma->0) = -91.36617966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4516299E-03 (-0.7170447E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0627974 magnetization
Broyden mixing:
rms(total) = 0.12958E-02 rms(broyden)= 0.12953E-02
rms(prec ) = 0.16793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0118
7.0593 3.4709 2.6035 2.2307 1.6483 1.0534 1.0534 1.1249 1.1249 0.9420
0.9420 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3037.66263741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79790852
PAW double counting = 5903.52091975 -5842.07422709
entropy T*S EENTRO = 0.01429424
eigenvalues EBANDS = -566.70521043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36187192 eV
energy without entropy = -91.37616616 energy(sigma->0) = -91.36663667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.2213389E-03 (-0.3418139E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0626360 magnetization
Broyden mixing:
rms(total) = 0.87742E-03 rms(broyden)= 0.87710E-03
rms(prec ) = 0.10826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0420
7.2984 4.1544 2.6824 2.4384 1.7818 0.9633 0.9633 1.1581 1.1581 1.0771
1.0771 0.8768 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3037.63920701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79697812
PAW double counting = 5903.22641380 -5841.77985904
entropy T*S EENTRO = 0.01429648
eigenvalues EBANDS = -566.72779609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36209326 eV
energy without entropy = -91.37638974 energy(sigma->0) = -91.36685875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7484906E-04 (-0.9782693E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0624494 magnetization
Broyden mixing:
rms(total) = 0.40348E-03 rms(broyden)= 0.40328E-03
rms(prec ) = 0.53491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0535
7.5927 4.3885 2.7482 2.4373 1.9182 1.1952 1.1952 1.1581 1.1581 1.0006
0.9596 0.9596 1.0188 1.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3037.64742267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79774670
PAW double counting = 5904.07397525 -5842.62774392
entropy T*S EENTRO = 0.01429623
eigenvalues EBANDS = -566.72010018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36216811 eV
energy without entropy = -91.37646434 energy(sigma->0) = -91.36693352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3404269E-04 (-0.6300024E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0623907 magnetization
Broyden mixing:
rms(total) = 0.16551E-03 rms(broyden)= 0.16516E-03
rms(prec ) = 0.23517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0708
7.8516 4.6635 2.7121 2.7121 2.0351 1.7914 1.0100 1.0100 1.1569 1.1569
1.0969 1.0969 0.9298 0.9298 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3037.64956504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79817106
PAW double counting = 5904.20427709 -5842.75806980
entropy T*S EENTRO = 0.01429209
eigenvalues EBANDS = -566.71838804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36220215 eV
energy without entropy = -91.37649424 energy(sigma->0) = -91.36696618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1551936E-04 (-0.3081139E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0624057 magnetization
Broyden mixing:
rms(total) = 0.22119E-03 rms(broyden)= 0.22113E-03
rms(prec ) = 0.27602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0402
7.9334 4.7878 2.7833 2.7833 2.1345 1.8413 1.0484 1.0484 1.1079 1.1079
1.1076 1.1076 1.0076 1.0076 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3037.64540547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79791893
PAW double counting = 5904.19293852 -5842.74668038
entropy T*S EENTRO = 0.01429176
eigenvalues EBANDS = -566.72236152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36221767 eV
energy without entropy = -91.37650943 energy(sigma->0) = -91.36698159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2558521E-05 (-0.5152699E-07)
number of electron 49.9999949 magnetization
augmentation part 2.0624057 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.11192929
-Hartree energ DENC = -3037.64527825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79789820
PAW double counting = 5904.20582954 -5842.75955371
entropy T*S EENTRO = 0.01429258
eigenvalues EBANDS = -566.72248908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36222023 eV
energy without entropy = -91.37651281 energy(sigma->0) = -91.36698442
--------------------------------------------------------------------------------------------------------
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 -79.6987 2 -79.6948 3 -79.7310 4 -79.7510 5 -93.1466
6 -93.1280 7 -93.1788 8 -93.1350 9 -39.6837 10 -39.6590
11 -39.6961 12 -39.6367 13 -39.7202 14 -39.7162 15 -40.3918
16 -39.6614 17 -39.6499 18 -40.3962
E-fermi : -5.7186 XC(G=0): -2.6015 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3241 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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 -16.765 -0.039 -0.018 0.002 0.049 0.023 -0.002
-16.765 20.572 0.049 0.024 -0.002 -0.062 -0.030 0.003
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-0.018 0.024 0.013 -10.254 0.065 -0.018 12.667 -0.086
0.002 -0.002 -0.037 0.065 -10.348 0.050 -0.086 12.793
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total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.136 0.063 -0.005 0.055 0.025 -0.002
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0.136 0.125 2.262 -0.030 0.075 0.276 -0.019 0.051
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-0.002 -0.001 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ 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 114.19510 1223.02589 -267.11117 -39.33838 -42.28933 -739.03587
Hartree 815.06351 1674.74385 547.83627 -34.47092 -27.16860 -476.85598
E(xc) -204.56823 -203.99334 -204.76894 0.03988 -0.10900 -0.67479
Local -1508.51411 -3456.32009 -868.77541 75.60967 65.56650 1189.93032
n-local 14.96583 14.29460 15.14776 -0.33748 0.47264 0.97183
augment 7.63462 6.98048 7.93714 0.00383 0.04424 0.80278
Kinetic 750.62276 731.06875 759.10004 -1.64080 3.58999 24.81317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0674601 -2.6667935 -3.1012468 -0.1341905 0.1064475 -0.0485582
in kB -4.9146150 -4.2726761 -4.9687473 -0.2149969 0.1705478 -0.0777989
external PRESSURE = -4.7186795 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.183E+03 0.577E+02 0.352E+02 -.199E+03 -.652E+02 -.783E+00 0.158E+02 0.761E+01 0.115E-03 0.126E-03 0.150E-03
-.126E+03 -.443E+02 0.165E+03 0.130E+03 0.457E+02 -.184E+03 -.389E+01 -.157E+01 0.186E+02 0.103E-03 0.212E-03 -.359E-03
0.809E+02 0.580E+02 -.190E+03 -.782E+02 -.637E+02 0.209E+03 -.279E+01 0.572E+01 -.194E+02 -.431E-04 0.900E-05 0.460E-03
0.885E+02 -.157E+03 0.153E+02 -.100E+03 0.166E+03 -.233E+02 0.119E+02 -.909E+01 0.802E+01 -.484E-04 0.260E-03 -.121E-04
0.113E+03 0.140E+03 -.174E+02 -.116E+03 -.142E+03 0.174E+02 0.267E+01 0.224E+01 -.414E-01 -.546E-03 0.212E-03 0.594E-03
-.167E+03 0.802E+02 0.409E+02 0.170E+03 -.813E+02 -.407E+02 -.327E+01 0.122E+01 -.178E+00 0.440E-03 0.568E-03 -.269E-03
0.107E+03 -.917E+02 -.131E+03 -.109E+03 0.934E+02 0.133E+03 0.173E+01 -.168E+01 -.229E+01 0.189E-03 -.120E-03 -.101E-03
-.761E+02 -.156E+03 0.578E+02 0.778E+02 0.158E+03 -.586E+02 -.165E+01 -.288E+01 0.760E+00 -.174E-03 -.187E-03 0.470E-04
0.890E+01 0.411E+02 -.308E+02 -.886E+01 -.437E+02 0.327E+02 -.495E-01 0.257E+01 -.194E+01 -.449E-04 -.493E-04 0.548E-04
0.453E+02 0.154E+02 0.267E+02 -.477E+02 -.155E+02 -.287E+02 0.243E+01 0.676E-01 0.201E+01 -.570E-04 -.183E-05 0.197E-04
-.293E+02 0.259E+02 0.395E+02 0.305E+02 -.274E+02 -.421E+02 -.117E+01 0.149E+01 0.262E+01 0.431E-04 -.359E-05 -.635E-04
-.455E+02 0.828E+01 -.283E+02 0.477E+02 -.821E+01 0.307E+02 -.210E+01 -.884E-01 -.235E+01 0.489E-04 0.301E-04 0.301E-04
0.507E+02 -.165E+02 -.873E+01 -.539E+02 0.171E+02 0.843E+01 0.312E+01 -.624E+00 0.294E+00 -.357E-07 -.279E-05 0.372E-04
-.600E+01 -.240E+02 -.486E+02 0.722E+01 0.252E+02 0.513E+02 -.122E+01 -.121E+01 -.270E+01 0.878E-05 0.177E-04 0.273E-04
0.901E+00 -.130E+02 0.218E+02 0.114E+01 0.162E+02 -.248E+02 -.211E+01 -.331E+01 0.306E+01 0.181E-04 -.374E-04 0.382E-04
0.294E+01 -.324E+02 0.426E+02 -.373E+01 0.341E+02 -.452E+02 0.799E+00 -.169E+01 0.263E+01 0.105E-04 0.186E-04 -.153E-04
-.391E+02 -.329E+02 -.185E+02 0.412E+02 0.343E+02 0.202E+02 -.219E+01 -.146E+01 -.172E+01 -.340E-04 0.340E-05 0.322E-06
0.208E+02 0.534E+01 -.609E+01 -.229E+02 -.857E+01 0.903E+01 0.212E+01 0.334E+01 -.304E+01 0.535E-04 0.114E-04 0.117E-04
-----------------------------------------------------------------------------------------------
-.355E+01 -.882E+01 -.119E+02 -.675E-13 -.853E-13 -.480E-13 0.353E+01 0.881E+01 0.119E+02 0.825E-04 0.107E-02 0.652E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72188 2.16336 4.93878 -0.107556 -0.052383 0.047638
5.68361 4.52178 4.01796 0.023073 -0.084098 -0.010764
3.23181 3.49282 6.77193 -0.013857 0.076767 0.038791
3.75026 5.78010 5.42971 -0.047407 0.024113 0.030518
3.33392 2.15428 5.82185 0.059076 -0.043578 -0.060037
6.05652 2.97739 4.44554 0.022422 0.069971 -0.012185
2.99281 5.12110 6.73060 0.037672 -0.020307 -0.036657
5.10790 5.97288 4.52419 0.015377 0.063643 -0.011991
3.35476 0.97044 6.71642 -0.002252 0.003171 0.004955
2.18213 2.12588 4.87618 0.013203 -0.015197 0.009039
6.59425 2.29158 3.24574 0.000921 -0.009944 -0.013332
7.04564 3.01939 5.55868 0.020243 -0.025703 0.016336
1.54133 5.41160 6.59451 -0.006392 0.004685 -0.008177
3.55909 5.68388 7.98428 0.004956 0.000230 0.013118
3.18653 9.06517 4.26693 -0.070476 -0.089292 0.086922
4.74333 6.75183 3.31563 0.004324 0.003225 0.006673
6.14878 6.66113 5.34199 -0.014485 -0.018843 -0.003757
2.86630 8.56057 4.72967 0.061158 0.113541 -0.097090
-----------------------------------------------------------------------------------
total drift: -0.018725 -0.008510 0.013356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3622202281 eV
energy without entropy= -91.3765128117 energy(sigma->0) = -91.36698442
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.236 2.974 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.235 2.977 0.005 4.216
5 0.673 0.955 0.305 1.932
6 0.672 0.957 0.308 1.937
7 0.673 0.956 0.305 1.934
8 0.672 0.957 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 159.467
User time (sec): 158.619
System time (sec): 0.848
Elapsed time (sec): 159.598
Maximum memory used (kb): 893144.
Average memory used (kb): N/A
Minor page faults: 126652
Major page faults: 0
Voluntary context switches: 2762