iterations/neb0_image01_iter220_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 06:45:53
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 0.464 0.257 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.323 0.373 0.677- 5 1.64 7 1.65
4 0.269 0.638 0.626- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.539 0.641 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.122 0.644- 5 1.49
10 0.210 0.260 0.477- 5 1.49
11 0.665 0.250 0.327- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.750- 7 1.49
14 0.324 0.543 0.862- 7 1.49
15 0.404 0.679 0.313- 8 1.49
16 0.644 0.707 0.278- 8 1.49
17 0.555 0.685 0.503- 8 1.50
18 0.357 0.677 0.612- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463596770 0.256910600 0.478087760
0.555999310 0.477187250 0.350787490
0.323419930 0.373425610 0.677161350
0.269499880 0.637730960 0.626216540
0.327102610 0.250625590 0.569051000
0.596921140 0.337241030 0.426398140
0.254755540 0.512859410 0.733276180
0.539170630 0.640616190 0.360568700
0.329166040 0.122288540 0.644306000
0.209815200 0.259503700 0.477422110
0.665440680 0.250347700 0.327431510
0.683730520 0.368963330 0.543487420
0.108274660 0.494110140 0.750024440
0.324010410 0.542598650 0.861705200
0.403590080 0.678844960 0.312799870
0.643696510 0.707180850 0.277614560
0.554548470 0.685468990 0.503133070
0.357347540 0.676614300 0.611586520
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)
0.46359677 0.25691060 0.47808776
0.55599931 0.47718725 0.35078749
0.32341993 0.37342561 0.67716135
0.26949988 0.63773096 0.62621654
0.32710261 0.25062559 0.56905100
0.59692114 0.33724103 0.42639814
0.25475554 0.51285941 0.73327618
0.53917063 0.64061619 0.36056870
0.32916604 0.12228854 0.64430600
0.20981520 0.25950370 0.47742211
0.66544068 0.25034770 0.32743151
0.68373052 0.36896333 0.54348742
0.10827466 0.49411014 0.75002444
0.32401041 0.54259865 0.86170520
0.40359008 0.67884496 0.31279987
0.64369651 0.70718085 0.27761456
0.55454847 0.68546899 0.50313307
0.35734754 0.67661430 0.61158652
position of ions in cartesian coordinates (Angst):
4.63596770 2.56910600 4.78087760
5.55999310 4.77187250 3.50787490
3.23419930 3.73425610 6.77161350
2.69499880 6.37730960 6.26216540
3.27102610 2.50625590 5.69051000
5.96921140 3.37241030 4.26398140
2.54755540 5.12859410 7.33276180
5.39170630 6.40616190 3.60568700
3.29166040 1.22288540 6.44306000
2.09815200 2.59503700 4.77422110
6.65440680 2.50347700 3.27431510
6.83730520 3.68963330 5.43487420
1.08274660 4.94110140 7.50024440
3.24010410 5.42598650 8.61705200
4.03590080 6.78844960 3.12799870
6.43696510 7.07180850 2.77614560
5.54548470 6.85468990 5.03133070
3.57347540 6.76614300 6.11586520
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654505E+03 (-0.1429760E+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 = 835.50933900
-Hartree energ DENC = -2630.30200831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83406542
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00112388
eigenvalues EBANDS = -272.31686867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.45046931 eV
energy without entropy = 365.44934542 energy(sigma->0) = 365.45009468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3622046E+03 (-0.3491674E+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 = 835.50933900
-Hartree energ DENC = -2630.30200831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83406542
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00197637
eigenvalues EBANDS = -634.52227874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24591173 eV
energy without entropy = 3.24393536 energy(sigma->0) = 3.24525294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9865794E+02 (-0.9831252E+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 = 835.50933900
-Hartree energ DENC = -2630.30200831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83406542
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02054983
eigenvalues EBANDS = -733.19878895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41202503 eV
energy without entropy = -95.43257486 energy(sigma->0) = -95.41887497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4805219E+01 (-0.4793450E+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 = 835.50933900
-Hartree energ DENC = -2630.30200831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83406542
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03019384
eigenvalues EBANDS = -738.01365198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21724405 eV
energy without entropy = -100.24743789 energy(sigma->0) = -100.22730866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9591040E-01 (-0.9585949E-01)
number of electron 49.9999918 magnetization
augmentation part 2.6716178 magnetization
Broyden mixing:
rms(total) = 0.22193E+01 rms(broyden)= 0.22183E+01
rms(prec ) = 0.27294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2630.30200831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83406542
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02976270
eigenvalues EBANDS = -738.10913124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31315444 eV
energy without entropy = -100.34291715 energy(sigma->0) = -100.32307534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8622922E+01 (-0.3097281E+01)
number of electron 49.9999930 magnetization
augmentation part 2.1082041 magnetization
Broyden mixing:
rms(total) = 0.11661E+01 rms(broyden)= 0.11657E+01
rms(prec ) = 0.12982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2733.22383755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60218567
PAW double counting = 3102.05920153 -3040.47043544
entropy T*S EENTRO = 0.02175798
eigenvalues EBANDS = -631.82359498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69023260 eV
energy without entropy = -91.71199057 energy(sigma->0) = -91.69748526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8020707E+00 (-0.1829048E+00)
number of electron 49.9999931 magnetization
augmentation part 2.0215461 magnetization
Broyden mixing:
rms(total) = 0.48362E+00 rms(broyden)= 0.48355E+00
rms(prec ) = 0.58881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
1.1423 1.3823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2759.24359100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68550391
PAW double counting = 4720.28027561 -4658.79980020
entropy T*S EENTRO = 0.01948685
eigenvalues EBANDS = -606.97452720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88816185 eV
energy without entropy = -90.90764870 energy(sigma->0) = -90.89465747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3756019E+00 (-0.5517539E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0448106 magnetization
Broyden mixing:
rms(total) = 0.16756E+00 rms(broyden)= 0.16755E+00
rms(prec ) = 0.22693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2055 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2774.05768815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92059283
PAW double counting = 5432.03302282 -5370.55340518
entropy T*S EENTRO = 0.01796738
eigenvalues EBANDS = -593.01753985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51255995 eV
energy without entropy = -90.53052733 energy(sigma->0) = -90.51854908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8312762E-01 (-0.1340650E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0479104 magnetization
Broyden mixing:
rms(total) = 0.42292E-01 rms(broyden)= 0.42269E-01
rms(prec ) = 0.83370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.3884 1.1066 1.1066 1.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2789.93035456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95145785
PAW double counting = 5740.37636763 -5678.95266268
entropy T*S EENTRO = 0.01717496
eigenvalues EBANDS = -578.03590573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42943234 eV
energy without entropy = -90.44660730 energy(sigma->0) = -90.43515733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4626016E-02 (-0.4625096E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0369092 magnetization
Broyden mixing:
rms(total) = 0.31813E-01 rms(broyden)= 0.31800E-01
rms(prec ) = 0.53311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
2.2930 2.2930 0.9170 1.1220 1.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2798.65082754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32314308
PAW double counting = 5776.83656486 -5715.42715279
entropy T*S EENTRO = 0.01669303
eigenvalues EBANDS = -569.66771715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42480632 eV
energy without entropy = -90.44149935 energy(sigma->0) = -90.43037066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3933428E-02 (-0.7039431E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0397306 magnetization
Broyden mixing:
rms(total) = 0.12835E-01 rms(broyden)= 0.12833E-01
rms(prec ) = 0.31042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.6714 1.9365 1.0138 1.2196 1.2347 1.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2799.38044938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26065343
PAW double counting = 5721.85873916 -5660.41550646
entropy T*S EENTRO = 0.01639612
eigenvalues EBANDS = -568.91306280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42873975 eV
energy without entropy = -90.44513587 energy(sigma->0) = -90.43420512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3589233E-02 (-0.7000143E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0441972 magnetization
Broyden mixing:
rms(total) = 0.13414E-01 rms(broyden)= 0.13404E-01
rms(prec ) = 0.23185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
2.6357 2.5626 0.9490 1.1186 1.1186 1.0877 1.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2801.75544414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33229220
PAW double counting = 5721.80311798 -5660.34760183
entropy T*S EENTRO = 0.01603136
eigenvalues EBANDS = -566.62521475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43232898 eV
energy without entropy = -90.44836034 energy(sigma->0) = -90.43767277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2404681E-02 (-0.1723609E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0422594 magnetization
Broyden mixing:
rms(total) = 0.74195E-02 rms(broyden)= 0.74178E-02
rms(prec ) = 0.14454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
3.2528 2.5634 1.9710 0.9275 1.0861 1.0861 1.0935 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2802.67237227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32704400
PAW double counting = 5706.28493790 -5644.82880506
entropy T*S EENTRO = 0.01600881
eigenvalues EBANDS = -565.70603724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43473367 eV
energy without entropy = -90.45074248 energy(sigma->0) = -90.44006994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3085911E-02 (-0.1387305E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0409259 magnetization
Broyden mixing:
rms(total) = 0.64149E-02 rms(broyden)= 0.64118E-02
rms(prec ) = 0.96903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
4.3903 2.4684 2.3612 1.1423 1.1423 1.0663 0.8931 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2804.06275238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35969726
PAW double counting = 5714.81762756 -5653.36170719
entropy T*S EENTRO = 0.01586815
eigenvalues EBANDS = -564.35104316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43781958 eV
energy without entropy = -90.45368772 energy(sigma->0) = -90.44310896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1771587E-02 (-0.3294737E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0399576 magnetization
Broyden mixing:
rms(total) = 0.51917E-02 rms(broyden)= 0.51907E-02
rms(prec ) = 0.74334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
4.9813 2.5737 2.4395 1.0665 1.0665 1.2972 1.0762 1.0762 0.9232 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2804.58561449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37456821
PAW double counting = 5719.10664240 -5657.65331419
entropy T*S EENTRO = 0.01577690
eigenvalues EBANDS = -563.84214019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43959116 eV
energy without entropy = -90.45536806 energy(sigma->0) = -90.44485013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1414078E-02 (-0.9795842E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0421174 magnetization
Broyden mixing:
rms(total) = 0.36618E-02 rms(broyden)= 0.36564E-02
rms(prec ) = 0.51072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
6.0428 2.9486 2.5557 1.8313 1.0151 1.0151 1.1182 1.1182 0.9800 0.9800
0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2804.50192853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35945290
PAW double counting = 5713.25311430 -5651.79523769
entropy T*S EENTRO = 0.01574839
eigenvalues EBANDS = -563.91664480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44100524 eV
energy without entropy = -90.45675363 energy(sigma->0) = -90.44625470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7667436E-03 (-0.1293935E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0421335 magnetization
Broyden mixing:
rms(total) = 0.31881E-02 rms(broyden)= 0.31879E-02
rms(prec ) = 0.39957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8769
6.5069 3.0859 2.3849 2.2889 1.0333 1.0333 1.1408 1.1408 1.0081 1.0081
1.0024 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2804.54277005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35723511
PAW double counting = 5714.10375879 -5652.64623442
entropy T*S EENTRO = 0.01576749
eigenvalues EBANDS = -563.87401910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44177198 eV
energy without entropy = -90.45753948 energy(sigma->0) = -90.44702781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3085824E-03 (-0.1097996E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0419176 magnetization
Broyden mixing:
rms(total) = 0.12973E-02 rms(broyden)= 0.12959E-02
rms(prec ) = 0.16861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9359
6.9684 3.5498 2.4404 2.4404 1.6607 1.0571 1.0571 1.1313 1.1313 0.9886
0.9886 0.8766 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2804.50363115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35400592
PAW double counting = 5715.06940635 -5653.61138170
entropy T*S EENTRO = 0.01576319
eigenvalues EBANDS = -563.91073337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44208057 eV
energy without entropy = -90.45784376 energy(sigma->0) = -90.44733496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1513063E-03 (-0.5112799E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0413359 magnetization
Broyden mixing:
rms(total) = 0.81317E-03 rms(broyden)= 0.81208E-03
rms(prec ) = 0.10075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
7.1851 3.9609 2.6472 2.2123 1.8261 1.0389 1.0389 1.1136 1.1136 1.0815
1.0815 0.9763 0.8436 0.8056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2804.55153337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35758504
PAW double counting = 5717.85078498 -5656.39370071
entropy T*S EENTRO = 0.01575661
eigenvalues EBANDS = -563.86561461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44223187 eV
energy without entropy = -90.45798848 energy(sigma->0) = -90.44748407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3474428E-04 (-0.4038574E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0412864 magnetization
Broyden mixing:
rms(total) = 0.93724E-03 rms(broyden)= 0.93713E-03
rms(prec ) = 0.11477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9619
7.6095 4.1390 2.5284 2.2805 2.2805 1.0711 1.0711 1.3901 1.1257 1.1257
1.0992 1.0992 0.9173 0.8456 0.8456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2804.55533444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35796564
PAW double counting = 5717.71283210 -5656.25593495
entropy T*S EENTRO = 0.01576595
eigenvalues EBANDS = -563.86205110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44226662 eV
energy without entropy = -90.45803257 energy(sigma->0) = -90.44752194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3805928E-04 (-0.7605955E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0413072 magnetization
Broyden mixing:
rms(total) = 0.54777E-03 rms(broyden)= 0.54767E-03
rms(prec ) = 0.69722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9351
7.6335 4.3658 2.8107 2.8107 2.1018 1.4843 1.0611 1.0611 1.0568 1.0568
1.1035 1.1035 0.9232 0.8211 0.8211 0.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2804.54162248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35752343
PAW double counting = 5716.38877383 -5654.93187463
entropy T*S EENTRO = 0.01576868
eigenvalues EBANDS = -563.87536370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44230468 eV
energy without entropy = -90.45807336 energy(sigma->0) = -90.44756090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7575723E-05 (-0.7468825E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0413072 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.50933900
-Hartree energ DENC = -2804.52865067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35678095
PAW double counting = 5716.01919477 -5654.56206471
entropy T*S EENTRO = 0.01576156
eigenvalues EBANDS = -563.88782434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44231225 eV
energy without entropy = -90.45807381 energy(sigma->0) = -90.44756610
--------------------------------------------------------------------------------------------------------
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 -79.6716 2 -79.7390 3 -79.6501 4 -79.6305 5 -93.0891
6 -93.1268 7 -92.9875 8 -92.9070 9 -39.6165 10 -39.6086
11 -39.6649 12 -39.6430 13 -39.6399 14 -39.5926 15 -39.8134
16 -39.8377 17 -39.9622 18 -43.9068
E-fermi : -5.8008 XC(G=0): -2.6596 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2003 2.00000
2 -24.0158 2.00000
3 -23.6809 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
13.678 -16.760 -0.036 -0.019 0.001 0.045 0.024 -0.002
-16.760 20.565 0.046 0.024 -0.002 -0.058 -0.031 0.002
-0.036 0.046 -10.240 0.016 -0.039 12.648 -0.022 0.052
-0.019 0.024 0.016 -10.252 0.066 -0.022 12.664 -0.088
0.001 -0.002 -0.039 0.066 -10.340 0.052 -0.088 12.782
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0.024 -0.031 -0.022 12.664 -0.088 0.029 -15.562 0.118
-0.002 0.002 0.052 -0.088 12.782 -0.070 0.118 -15.721
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.124 0.065 -0.004 0.050 0.026 -0.002
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0.124 0.116 2.263 -0.032 0.079 0.275 -0.022 0.054
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-0.002 -0.001 0.054 -0.090 0.412 0.015 -0.025 0.077
------------------------ 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 -9.87911 862.31712 -16.93070 -42.72105 -73.49669 -600.72202
Hartree 717.88240 1316.92951 769.72018 -47.25358 -38.76446 -425.27983
E(xc) -204.07202 -203.56599 -204.35968 0.06623 -0.07560 -0.37179
Local -1281.51890 -2737.90846 -1346.39408 96.87265 107.72523 1010.26318
n-local 16.94029 16.45186 16.02908 0.39223 -0.62321 -0.21437
augment 6.84263 6.76484 8.14250 -0.50870 0.31002 0.64600
Kinetic 743.01182 728.42364 763.10329 -6.76613 4.93937 15.72074
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2598357 -3.0544170 -3.1563635 0.0816620 0.0146642 0.0419176
in kB -5.2228349 -4.8937176 -5.0570540 0.1308370 0.0234947 0.0671595
external PRESSURE = -5.0578688 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.164E+03 0.561E+02 0.277E+02 -.179E+03 -.639E+02 -.510E+00 0.147E+02 0.777E+01 -.310E-03 -.895E-03 0.247E-03
-.530E+02 -.351E+02 0.142E+03 0.484E+02 0.297E+02 -.159E+03 0.464E+01 0.534E+01 0.171E+02 0.657E-03 0.417E-03 -.103E-02
0.135E+02 0.573E+02 -.135E+03 -.116E+01 -.595E+02 0.146E+03 -.124E+02 0.247E+01 -.110E+02 0.251E-05 -.365E-03 0.394E-03
0.102E+03 -.163E+03 0.264E+02 -.136E+03 0.171E+03 -.414E+02 0.338E+02 -.865E+01 0.151E+02 -.159E-02 0.109E-02 0.139E-04
0.107E+03 0.135E+03 0.159E+01 -.110E+03 -.138E+03 -.178E+01 0.287E+01 0.215E+01 0.968E-01 -.477E-03 -.455E-03 0.369E-03
-.156E+03 0.660E+02 0.156E+02 0.160E+03 -.670E+02 -.148E+02 -.369E+01 0.991E+00 -.691E+00 0.530E-03 -.107E-03 -.720E-04
0.841E+02 -.301E+02 -.142E+03 -.856E+02 0.316E+02 0.145E+03 0.155E+01 -.164E+01 -.265E+01 -.258E-03 0.124E-02 -.563E-03
-.205E+02 -.144E+03 0.393E+02 0.199E+02 0.147E+03 -.394E+02 0.584E+00 -.309E+01 0.870E-01 0.986E-04 0.400E-03 -.269E-03
0.818E+01 0.444E+02 -.230E+02 -.814E+01 -.471E+02 0.246E+02 -.452E-01 0.274E+01 -.161E+01 -.725E-04 -.148E-03 0.868E-04
0.441E+02 0.133E+02 0.276E+02 -.465E+02 -.131E+02 -.295E+02 0.247E+01 -.184E+00 0.195E+01 -.112E-03 -.579E-04 0.466E-04
-.321E+02 0.303E+02 0.308E+02 0.336E+02 -.322E+02 -.330E+02 -.148E+01 0.188E+01 0.215E+01 0.111E-03 -.130E-03 -.135E-03
-.417E+02 -.508E+00 -.307E+02 0.435E+02 0.116E+01 0.331E+02 -.183E+01 -.652E+00 -.246E+01 0.158E-03 0.542E-05 0.152E-03
0.482E+02 0.144E+01 -.183E+02 -.514E+02 -.182E+01 0.187E+02 0.315E+01 0.388E+00 -.364E+00 -.857E-04 0.632E-04 0.605E-05
-.102E+02 -.126E+02 -.460E+02 0.117E+02 0.132E+02 0.487E+02 -.146E+01 -.620E+00 -.273E+01 0.126E-04 0.927E-04 0.969E-04
0.289E+02 -.237E+02 0.235E+02 -.319E+02 0.245E+02 -.245E+02 0.289E+01 -.802E+00 0.101E+01 -.475E-04 0.776E-04 -.770E-04
-.279E+02 -.268E+02 0.243E+02 0.301E+02 0.282E+02 -.260E+02 -.219E+01 -.140E+01 0.175E+01 0.496E-04 0.775E-04 -.991E-04
-.173E+02 -.285E+02 -.248E+02 0.177E+02 0.294E+02 0.276E+02 -.389E+00 -.905E+00 -.280E+01 0.288E-04 0.125E-03 0.105E-03
-.710E+02 -.572E+02 0.841E+01 0.783E+02 0.607E+02 -.981E+01 -.735E+01 -.348E+01 0.141E+01 -.102E-02 -.267E-03 0.199E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.928E+01 -.241E+02 0.426E-13 0.142E-13 -.426E-13 0.206E+02 0.928E+01 0.241E+02 -.232E-02 0.115E-02 -.531E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63597 2.56911 4.78088 0.027983 0.021811 -0.008061
5.55999 4.77187 3.50787 0.019348 -0.003036 0.000571
3.23420 3.73426 6.77161 -0.060031 0.190786 0.130049
2.69500 6.37731 6.26217 -0.013015 0.002651 -0.005770
3.27103 2.50626 5.69051 0.023869 -0.094866 -0.093610
5.96921 3.37241 4.26398 -0.032813 -0.028811 0.020132
2.54756 5.12859 7.33276 0.055768 -0.141956 -0.029516
5.39171 6.40616 3.60569 0.012031 -0.003451 -0.009732
3.29166 1.22289 6.44306 -0.007319 0.013660 -0.017447
2.09815 2.59504 4.77422 0.001141 -0.007861 0.021703
6.65441 2.50348 3.27432 -0.010568 0.007566 0.008023
6.83731 3.68963 5.43487 -0.005097 0.004137 -0.005867
1.08275 4.94110 7.50024 0.016132 0.006093 -0.016580
3.24010 5.42599 8.61705 -0.006086 0.011228 -0.002842
4.03590 6.78845 3.12800 -0.020687 0.013044 -0.022705
6.43697 7.07181 2.77615 -0.008981 -0.005702 0.026720
5.54548 6.85469 5.03133 -0.009889 0.005705 -0.004864
3.57348 6.76614 6.11587 0.018215 0.009001 0.009798
-----------------------------------------------------------------------------------
total drift: 0.022405 -0.004486 0.001148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4423122522 eV
energy without entropy= -90.4580738079 energy(sigma->0) = -90.44756610
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.978 0.005 4.217
2 1.234 2.974 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.945 0.010 4.201
5 0.671 0.958 0.310 1.938
6 0.670 0.956 0.308 1.935
7 0.674 0.959 0.298 1.931
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 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 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.923
User time (sec): 157.671
System time (sec): 1.252
Elapsed time (sec): 159.153
Maximum memory used (kb): 891436.
Average memory used (kb): N/A
Minor page faults: 179718
Major page faults: 0
Voluntary context switches: 3805