./iterations/neb0_image09_iter196_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 05:38:14
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- 5 1.64 6 1.64
2 0.569 0.452 0.402- 6 1.64 8 1.64
3 0.323 0.349 0.677- 7 1.64 5 1.65
4 0.375 0.578 0.543- 8 1.64 7 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.511 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.335 0.097 0.672- 5 1.48
10 0.218 0.213 0.487- 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 0.318 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 0.286 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)
0.472034660 0.216204680 0.493961250
0.568620250 0.451991660 0.401954410
0.323131800 0.349466030 0.677117290
0.375256560 0.578124470 0.542901270
0.333463540 0.215279200 0.581996580
0.605795740 0.297740580 0.444545850
0.299314360 0.512009160 0.673221690
0.510825900 0.597377030 0.452467540
0.335332820 0.096886000 0.671591620
0.218214580 0.212521590 0.487384360
0.659426520 0.229166000 0.324518960
0.704603470 0.301618620 0.555886300
0.154186780 0.541351440 0.659410150
0.356192740 0.568374470 0.798480910
0.318485760 0.907129250 0.427110940
0.474235330 0.674987370 0.331605900
0.614872630 0.666163460 0.534276460
0.286092670 0.856126940 0.472626200
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)
0.47203466 0.21620468 0.49396125
0.56862025 0.45199166 0.40195441
0.32313180 0.34946603 0.67711729
0.37525656 0.57812447 0.54290127
0.33346354 0.21527920 0.58199658
0.60579574 0.29774058 0.44454585
0.29931436 0.51200916 0.67322169
0.51082590 0.59737703 0.45246754
0.33533282 0.09688600 0.67159162
0.21821458 0.21252159 0.48738436
0.65942652 0.22916600 0.32451896
0.70460347 0.30161862 0.55588630
0.15418678 0.54135144 0.65941015
0.35619274 0.56837447 0.79848091
0.31848576 0.90712925 0.42711094
0.47423533 0.67498737 0.33160590
0.61487263 0.66616346 0.53427646
0.28609267 0.85612694 0.47262620
position of ions in cartesian coordinates (Angst):
4.72034660 2.16204680 4.93961250
5.68620250 4.51991660 4.01954410
3.23131800 3.49466030 6.77117290
3.75256560 5.78124470 5.42901270
3.33463540 2.15279200 5.81996580
6.05795740 2.97740580 4.44545850
2.99314360 5.12009160 6.73221690
5.10825900 5.97377030 4.52467540
3.35332820 0.96886000 6.71591620
2.18214580 2.12521590 4.87384360
6.59426520 2.29166000 3.24518960
7.04603470 3.01618620 5.55886300
1.54186780 5.41351440 6.59410150
3.56192740 5.68374470 7.98480910
3.18485760 9.07129250 4.27110940
4.74235330 6.74987370 3.31605900
6.14872630 6.66163460 5.34276460
2.86092670 8.56126940 4.72626200
--------------------------------------------------------------------------------------------------------
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 4062 (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) : 0.3741673E+03 (-0.1428074E+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 = 1069.40510594
-Hartree energ DENC = -2860.88047803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05333564
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01947597
eigenvalues EBANDS = -267.15495882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.16729869 eV
energy without entropy = 374.14782271 energy(sigma->0) = 374.16080670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709180E+03 (-0.3582100E+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 = 1069.40510594
-Hartree energ DENC = -2860.88047803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05333564
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146692
eigenvalues EBANDS = -638.05495859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24928987 eV
energy without entropy = 3.24782295 energy(sigma->0) = 3.24880090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9989347E+02 (-0.9956186E+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 = 1069.40510594
-Hartree energ DENC = -2860.88047803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05333564
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444469
eigenvalues EBANDS = -737.96141043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64418421 eV
energy without entropy = -96.65862890 energy(sigma->0) = -96.64899911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4613759E+01 (-0.4603045E+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 = 1069.40510594
-Hartree energ DENC = -2860.88047803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05333564
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01803880
eigenvalues EBANDS = -742.57876397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25794364 eV
energy without entropy = -101.27598243 energy(sigma->0) = -101.26395657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9101240E-01 (-0.9097113E-01)
number of electron 49.9999951 magnetization
augmentation part 2.7013095 magnetization
Broyden mixing:
rms(total) = 0.22699E+01 rms(broyden)= 0.22691E+01
rms(prec ) = 0.27734E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -2860.88047803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05333564
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768572
eigenvalues EBANDS = -742.66942329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34895604 eV
energy without entropy = -101.36664176 energy(sigma->0) = -101.35485128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8672286E+01 (-0.3097907E+01)
number of electron 49.9999956 magnetization
augmentation part 2.1327017 magnetization
Broyden mixing:
rms(total) = 0.11909E+01 rms(broyden)= 0.11906E+01
rms(prec ) = 0.13232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
1.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -2962.96932276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89385626
PAW double counting = 3157.13043643 -3095.52467718
entropy T*S EENTRO = 0.01761245
eigenvalues EBANDS = -637.26483206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67666973 eV
energy without entropy = -92.69428218 energy(sigma->0) = -92.68254054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8670723E+00 (-0.1717871E+00)
number of electron 49.9999957 magnetization
augmentation part 2.0467130 magnetization
Broyden mixing:
rms(total) = 0.47936E+00 rms(broyden)= 0.47929E+00
rms(prec ) = 0.58305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1137 1.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -2989.35471976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07474127
PAW double counting = 4875.18240743 -4813.70252701
entropy T*S EENTRO = 0.01538575
eigenvalues EBANDS = -612.06514221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80959738 eV
energy without entropy = -91.82498313 energy(sigma->0) = -91.81472597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3752632E+00 (-0.5412838E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0654412 magnetization
Broyden mixing:
rms(total) = 0.16307E+00 rms(broyden)= 0.16305E+00
rms(prec ) = 0.22204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1957 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3004.98185805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37771804
PAW double counting = 5644.38999483 -5582.92245444
entropy T*S EENTRO = 0.01403971
eigenvalues EBANDS = -597.35203139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43433417 eV
energy without entropy = -91.44837388 energy(sigma->0) = -91.43901407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8180874E-01 (-0.1317931E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0677051 magnetization
Broyden mixing:
rms(total) = 0.42265E-01 rms(broyden)= 0.42244E-01
rms(prec ) = 0.85148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
2.4315 1.0965 1.0965 1.6771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3020.75011165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38323992
PAW double counting = 5946.83401079 -5885.41963014
entropy T*S EENTRO = 0.01399521
eigenvalues EBANDS = -582.45428670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35252543 eV
energy without entropy = -91.36652064 energy(sigma->0) = -91.35719050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8294119E-02 (-0.4426109E-02)
number of electron 49.9999957 magnetization
augmentation part 2.0571140 magnetization
Broyden mixing:
rms(total) = 0.30001E-01 rms(broyden)= 0.29989E-01
rms(prec ) = 0.52963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
2.4756 2.4756 0.9477 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3030.54526847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76731215
PAW double counting = 5958.62284560 -5897.22351385
entropy T*S EENTRO = 0.01433842
eigenvalues EBANDS = -573.02020229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34423131 eV
energy without entropy = -91.35856972 energy(sigma->0) = -91.34901078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4400746E-02 (-0.1207379E-02)
number of electron 49.9999957 magnetization
augmentation part 2.0640702 magnetization
Broyden mixing:
rms(total) = 0.13474E-01 rms(broyden)= 0.13466E-01
rms(prec ) = 0.29348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
2.7952 1.9287 1.9287 0.9518 1.1621 1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3031.81666750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68024261
PAW double counting = 5880.75687385 -5819.31147205
entropy T*S EENTRO = 0.01429057
eigenvalues EBANDS = -571.71215666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34863206 eV
energy without entropy = -91.36292262 energy(sigma->0) = -91.35339558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3157521E-02 (-0.2824310E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0644855 magnetization
Broyden mixing:
rms(total) = 0.10624E-01 rms(broyden)= 0.10623E-01
rms(prec ) = 0.18928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7693
3.5648 2.5340 2.0158 0.9884 0.9884 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3034.82385297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77864583
PAW double counting = 5896.61828785 -5835.16973423
entropy T*S EENTRO = 0.01425434
eigenvalues EBANDS = -568.80964753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35178958 eV
energy without entropy = -91.36604391 energy(sigma->0) = -91.35654102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3550240E-02 (-0.1266505E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0625092 magnetization
Broyden mixing:
rms(total) = 0.44180E-02 rms(broyden)= 0.44156E-02
rms(prec ) = 0.89652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
4.1992 2.5235 2.1617 1.4083 0.9457 1.0790 1.1699 1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3036.37975108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79110348
PAW double counting = 5895.76081385 -5834.31239287
entropy T*S EENTRO = 0.01429684
eigenvalues EBANDS = -567.26966718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35533982 eV
energy without entropy = -91.36963666 energy(sigma->0) = -91.36010543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3413229E-02 (-0.7381109E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0618726 magnetization
Broyden mixing:
rms(total) = 0.35451E-02 rms(broyden)= 0.35425E-02
rms(prec ) = 0.57799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8888
5.3747 2.6437 2.2974 1.4822 0.9196 1.0776 1.0776 1.0631 1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3037.01778437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79757429
PAW double counting = 5902.08621046 -5840.63942844
entropy T*S EENTRO = 0.01434509
eigenvalues EBANDS = -566.63992722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35875305 eV
energy without entropy = -91.37309814 energy(sigma->0) = -91.36353474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1176804E-02 (-0.1269010E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0615095 magnetization
Broyden mixing:
rms(total) = 0.32924E-02 rms(broyden)= 0.32920E-02
rms(prec ) = 0.47793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9758
6.1445 2.8180 2.2833 1.9456 0.9531 0.9531 1.1266 1.1266 1.2038 1.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3037.19814354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80179647
PAW double counting = 5903.93636268 -5842.49084241
entropy T*S EENTRO = 0.01432655
eigenvalues EBANDS = -566.46368673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35992985 eV
energy without entropy = -91.37425640 energy(sigma->0) = -91.36470537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1485674E-02 (-0.3694437E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0625534 magnetization
Broyden mixing:
rms(total) = 0.19268E-02 rms(broyden)= 0.19240E-02
rms(prec ) = 0.27525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0290
6.9223 3.2436 2.5673 1.9792 1.1616 1.1616 1.2626 0.9523 0.9523 1.0580
1.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3037.07235306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78873723
PAW double counting = 5897.94837808 -5836.50037217
entropy T*S EENTRO = 0.01429696
eigenvalues EBANDS = -566.58035970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36141552 eV
energy without entropy = -91.37571249 energy(sigma->0) = -91.36618118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3912712E-03 (-0.7452291E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0626147 magnetization
Broyden mixing:
rms(total) = 0.12213E-02 rms(broyden)= 0.12208E-02
rms(prec ) = 0.16065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9865
7.0458 3.4081 2.5798 2.1517 1.5854 1.0354 1.0354 1.1371 1.1371 0.9380
0.9380 0.8459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3037.08339304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78886262
PAW double counting = 5898.85188820 -5837.40433121
entropy T*S EENTRO = 0.01431585
eigenvalues EBANDS = -566.56940635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36180680 eV
energy without entropy = -91.37612264 energy(sigma->0) = -91.36657875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.2165799E-03 (-0.3273785E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0625397 magnetization
Broyden mixing:
rms(total) = 0.92255E-03 rms(broyden)= 0.92224E-03
rms(prec ) = 0.11491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0240
7.2577 4.0287 2.6079 2.4276 1.7559 1.1584 1.1584 1.0893 1.0893 0.9130
0.9130 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3037.04911816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78719117
PAW double counting = 5897.96872943 -5836.52105015
entropy T*S EENTRO = 0.01431725
eigenvalues EBANDS = -566.60235005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36202338 eV
energy without entropy = -91.37634062 energy(sigma->0) = -91.36679579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9639324E-04 (-0.1103657E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0623655 magnetization
Broyden mixing:
rms(total) = 0.43570E-03 rms(broyden)= 0.43552E-03
rms(prec ) = 0.57276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0497
7.5800 4.3637 2.7430 2.4038 1.9195 1.0155 1.0155 1.2024 1.2024 1.1675
1.1675 0.9489 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3037.05747157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78796334
PAW double counting = 5898.77924025 -5837.33188441
entropy T*S EENTRO = 0.01431918
eigenvalues EBANDS = -566.59454370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36211977 eV
energy without entropy = -91.37643895 energy(sigma->0) = -91.36689283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3964653E-04 (-0.7458198E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0622412 magnetization
Broyden mixing:
rms(total) = 0.20483E-03 rms(broyden)= 0.20450E-03
rms(prec ) = 0.27708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0754
7.8119 4.7130 2.7114 2.7114 2.0613 1.6899 1.0047 1.0047 1.2007 1.2007
1.1426 1.1426 0.9310 0.9310 0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3037.06630063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78884355
PAW double counting = 5899.09542222 -5837.64818430
entropy T*S EENTRO = 0.01431527
eigenvalues EBANDS = -566.58651266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36215942 eV
energy without entropy = -91.37647469 energy(sigma->0) = -91.36693117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1592665E-04 (-0.4151925E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0622725 magnetization
Broyden mixing:
rms(total) = 0.25870E-03 rms(broyden)= 0.25858E-03
rms(prec ) = 0.32557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0481
7.9342 4.8617 2.8247 2.8247 2.1558 1.7964 1.0364 1.0364 1.1674 1.1674
1.0875 1.0875 0.9182 0.9182 0.9763 0.9763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3037.05837433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78839285
PAW double counting = 5898.85934419 -5837.41194333
entropy T*S EENTRO = 0.01431350
eigenvalues EBANDS = -566.59416537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36217534 eV
energy without entropy = -91.37648884 energy(sigma->0) = -91.36694651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2334307E-05 (-0.6315531E-07)
number of electron 49.9999958 magnetization
augmentation part 2.0622725 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40510594
-Hartree energ DENC = -3037.05883866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78840202
PAW double counting = 5898.90374292 -5837.45635283
entropy T*S EENTRO = 0.01431497
eigenvalues EBANDS = -566.59370323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36217768 eV
energy without entropy = -91.37649265 energy(sigma->0) = -91.36694933
--------------------------------------------------------------------------------------------------------
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 -79.6998 2 -79.6933 3 -79.7290 4 -79.7400 5 -93.1483
6 -93.1309 7 -93.1787 8 -93.1324 9 -39.6807 10 -39.6535
11 -39.6994 12 -39.6422 13 -39.7184 14 -39.7163 15 -40.3879
16 -39.6684 17 -39.6503 18 -40.3920
E-fermi : -5.7178 XC(G=0): -2.6018 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3185 2.00000
2 -23.7942 2.00000
3 -23.7891 2.00000
4 -23.2416 2.00000
5 -14.2988 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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--------------------------------------------------------------------------------------------------------
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 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.765 20.572 0.049 0.024 -0.003 -0.062 -0.030 0.004
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-0.019 0.024 0.013 -10.254 0.065 -0.017 12.668 -0.087
0.002 -0.003 -0.037 0.065 -10.349 0.050 -0.087 12.793
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 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 115.13433 1223.26153 -268.99285 -39.23933 -41.92664 -738.57244
Hartree 815.50296 1674.81611 546.73645 -34.17376 -26.72203 -476.59130
E(xc) -204.55670 -203.97850 -204.75952 0.04379 -0.10557 -0.67505
Local -1509.81629 -3456.53636 -865.95177 75.22007 64.77508 1189.22272
n-local 14.98396 14.26201 15.12621 -0.38944 0.42464 0.98881
augment 7.63255 6.98007 7.94194 0.00677 0.04632 0.80212
Kinetic 750.52561 730.91494 759.17857 -1.66364 3.55763 24.77838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0605398 -2.7471516 -3.1879148 -0.1955296 0.0494221 -0.0467549
in kB -4.9035275 -4.4014240 -5.1076049 -0.3132731 0.0791830 -0.0749096
external PRESSURE = -4.8041854 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.579E+02 0.360E+02 -.199E+03 -.656E+02 -.960E+00 0.157E+02 0.769E+01 0.131E-03 0.124E-03 0.148E-03
-.126E+03 -.447E+02 0.165E+03 0.130E+03 0.465E+02 -.183E+03 -.387E+01 -.174E+01 0.185E+02 0.151E-03 0.257E-03 -.452E-03
0.811E+02 0.585E+02 -.190E+03 -.783E+02 -.645E+02 0.209E+03 -.279E+01 0.589E+01 -.193E+02 -.630E-04 -.315E-04 0.651E-03
0.887E+02 -.156E+03 0.149E+02 -.101E+03 0.165E+03 -.226E+02 0.120E+02 -.905E+01 0.787E+01 -.874E-04 0.272E-03 -.634E-04
0.114E+03 0.140E+03 -.180E+02 -.116E+03 -.142E+03 0.179E+02 0.250E+01 0.236E+01 0.156E+00 -.643E-03 0.317E-03 0.739E-03
-.166E+03 0.809E+02 0.406E+02 0.169E+03 -.819E+02 -.405E+02 -.339E+01 0.103E+01 -.103E+00 0.507E-03 0.695E-03 -.318E-03
0.107E+03 -.924E+02 -.131E+03 -.109E+03 0.940E+02 0.133E+03 0.176E+01 -.148E+01 -.239E+01 0.234E-03 -.233E-03 -.131E-03
-.766E+02 -.155E+03 0.583E+02 0.782E+02 0.158E+03 -.590E+02 -.147E+01 -.301E+01 0.659E+00 -.198E-03 -.264E-03 0.404E-04
0.895E+01 0.410E+02 -.308E+02 -.891E+01 -.436E+02 0.327E+02 -.449E-01 0.257E+01 -.194E+01 -.522E-04 -.582E-04 0.743E-04
0.453E+02 0.154E+02 0.267E+02 -.477E+02 -.155E+02 -.287E+02 0.243E+01 0.659E-01 0.200E+01 -.796E-04 0.260E-06 0.143E-04
-.293E+02 0.260E+02 0.395E+02 0.304E+02 -.275E+02 -.422E+02 -.116E+01 0.149E+01 0.262E+01 0.549E-04 -.310E-05 -.785E-04
-.455E+02 0.836E+01 -.284E+02 0.476E+02 -.830E+01 0.307E+02 -.210E+01 -.825E-01 -.235E+01 0.667E-04 0.355E-04 0.386E-04
0.507E+02 -.165E+02 -.869E+01 -.538E+02 0.171E+02 0.839E+01 0.311E+01 -.629E+00 0.299E+00 -.161E-04 -.390E-05 0.359E-04
-.606E+01 -.240E+02 -.486E+02 0.728E+01 0.252E+02 0.513E+02 -.122E+01 -.121E+01 -.269E+01 0.163E-04 0.169E-04 0.424E-04
0.825E+00 -.130E+02 0.216E+02 0.122E+01 0.162E+02 -.245E+02 -.213E+01 -.333E+01 0.301E+01 0.154E-04 -.403E-04 0.353E-04
0.298E+01 -.323E+02 0.426E+02 -.378E+01 0.340E+02 -.453E+02 0.807E+00 -.169E+01 0.264E+01 0.746E-05 0.203E-04 -.293E-04
-.391E+02 -.329E+02 -.185E+02 0.413E+02 0.343E+02 0.202E+02 -.219E+01 -.146E+01 -.172E+01 -.229E-04 0.677E-05 0.597E-05
0.209E+02 0.551E+01 -.584E+01 -.230E+02 -.876E+01 0.872E+01 0.214E+01 0.337E+01 -.298E+01 0.496E-04 0.640E-05 0.140E-04
-----------------------------------------------------------------------------------------------
-.341E+01 -.880E+01 -.120E+02 -.284E-13 -.142E-12 -.551E-13 0.340E+01 0.879E+01 0.120E+02 0.714E-04 0.112E-02 0.766E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72035 2.16205 4.93961 0.023887 -0.012815 -0.015043
5.68620 4.51992 4.01954 -0.011747 0.023889 -0.007045
3.23132 3.49466 6.77117 -0.001919 -0.055816 -0.000463
3.75257 5.78124 5.42901 -0.129544 -0.015050 0.122158
3.33464 2.15279 5.81997 -0.017999 0.009148 0.019180
6.05796 2.97741 4.44546 -0.030566 -0.002608 0.015241
2.99314 5.12009 6.73222 0.067743 0.069916 -0.107855
5.10826 5.97377 4.52468 0.064445 -0.004450 -0.030240
3.35333 0.96886 6.71592 -0.003837 0.019027 -0.000393
2.18215 2.12522 4.87384 0.020733 -0.013324 0.021235
6.59427 2.29166 3.24519 0.000124 -0.015611 -0.013443
7.04603 3.01619 5.55886 0.025054 -0.027770 0.023419
1.54187 5.41351 6.59410 0.003239 0.004973 -0.003568
3.56193 5.68374 7.98481 -0.002024 -0.001354 0.008749
3.18486 9.07129 4.27111 -0.079873 -0.103954 0.096783
4.74235 6.74987 3.31606 0.007965 0.013141 -0.012403
6.14873 6.66163 5.34276 -0.006190 -0.015015 -0.008871
2.86093 8.56127 4.72626 0.070509 0.127673 -0.107440
-----------------------------------------------------------------------------------
total drift: -0.013026 -0.012999 0.015030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3621776765 eV
energy without entropy= -91.3764926492 energy(sigma->0) = -91.36694933
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
5 0.672 0.954 0.305 1.931
6 0.672 0.957 0.307 1.936
7 0.673 0.955 0.305 1.933
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 0.152
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 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
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): 159.372
User time (sec): 158.552
System time (sec): 0.820
Elapsed time (sec): 159.515
Maximum memory used (kb): 892532.
Average memory used (kb): N/A
Minor page faults: 136568
Major page faults: 0
Voluntary context switches: 4042