iterations/neb0_image04_iter122_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 02:10:12
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 0.466 0.237 0.490- 5 1.64 6 1.65
2 0.523 0.488 0.405- 6 1.64 8 1.65
3 0.318 0.355 0.680- 7 1.63 5 1.64
4 0.340 0.603 0.577- 18 0.97 7 1.66
5 0.328 0.228 0.576- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.341 0.441- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.278 0.512 0.701- 14 1.48 13 1.49 3 1.63 4 1.66
8 0.531 0.653 0.401- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.331 0.103 0.656- 5 1.48
10 0.210 0.231 0.485- 5 1.49
11 0.645 0.281 0.318- 6 1.49
12 0.685 0.353 0.551- 6 1.50
13 0.130 0.529 0.697- 7 1.49
14 0.341 0.559 0.827- 7 1.48
15 0.406 0.736 0.396- 8 1.49
16 0.594 0.684 0.270- 8 1.50
17 0.612 0.702 0.517- 8 1.50
18 0.287 0.677 0.542- 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)
0.466399390 0.236899420 0.489752000
0.522699060 0.487660390 0.405331080
0.318300160 0.355308100 0.680366540
0.339531110 0.602907440 0.576527530
0.327740380 0.228423070 0.576347720
0.584957940 0.340693690 0.441000680
0.277657100 0.512224280 0.701213890
0.530611620 0.652641030 0.401495670
0.330765640 0.103040180 0.655515750
0.210411080 0.231166500 0.484893030
0.644840040 0.280664500 0.318460800
0.685277410 0.353431850 0.551392360
0.130167730 0.529349770 0.697333980
0.340837980 0.558619210 0.826646130
0.406497140 0.735558420 0.395876730
0.594029010 0.684272120 0.269614420
0.612061450 0.702350470 0.517464420
0.287301840 0.677307500 0.541825270
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)
0.46639939 0.23689942 0.48975200
0.52269906 0.48766039 0.40533108
0.31830016 0.35530810 0.68036654
0.33953111 0.60290744 0.57652753
0.32774038 0.22842307 0.57634772
0.58495794 0.34069369 0.44100068
0.27765710 0.51222428 0.70121389
0.53061162 0.65264103 0.40149567
0.33076564 0.10304018 0.65551575
0.21041108 0.23116650 0.48489303
0.64484004 0.28066450 0.31846080
0.68527741 0.35343185 0.55139236
0.13016773 0.52934977 0.69733398
0.34083798 0.55861921 0.82664613
0.40649714 0.73555842 0.39587673
0.59402901 0.68427212 0.26961442
0.61206145 0.70235047 0.51746442
0.28730184 0.67730750 0.54182527
position of ions in cartesian coordinates (Angst):
4.66399390 2.36899420 4.89752000
5.22699060 4.87660390 4.05331080
3.18300160 3.55308100 6.80366540
3.39531110 6.02907440 5.76527530
3.27740380 2.28423070 5.76347720
5.84957940 3.40693690 4.41000680
2.77657100 5.12224280 7.01213890
5.30611620 6.52641030 4.01495670
3.30765640 1.03040180 6.55515750
2.10411080 2.31166500 4.84893030
6.44840040 2.80664500 3.18460800
6.85277410 3.53431850 5.51392360
1.30167730 5.29349770 6.97333980
3.40837980 5.58619210 8.26646130
4.06497140 7.35558420 3.95876730
5.94029010 6.84272120 2.69614420
6.12061450 7.02350470 5.17464420
2.87301840 6.77307500 5.41825270
--------------------------------------------------------------------------------------------------------
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 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. 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 1335
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 : 632
total energy-change (2. order) : 0.3699665E+03 (-0.1431303E+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 = 1037.85922586
-Hartree energ DENC = -2831.00047185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17779693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00186720
eigenvalues EBANDS = -269.79670476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.96653137 eV
energy without entropy = 369.96466418 energy(sigma->0) = 369.96590897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3661513E+03 (-0.3542954E+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 = 1037.85922586
-Hartree energ DENC = -2831.00047185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17779693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00265778
eigenvalues EBANDS = -635.94880236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81522435 eV
energy without entropy = 3.81256657 energy(sigma->0) = 3.81433842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9923826E+02 (-0.9892363E+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 = 1037.85922586
-Hartree energ DENC = -2831.00047185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17779693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02540581
eigenvalues EBANDS = -735.20981434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42303960 eV
energy without entropy = -95.44844541 energy(sigma->0) = -95.43150820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4450041E+01 (-0.4439333E+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 = 1037.85922586
-Hartree energ DENC = -2831.00047185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17779693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03624196
eigenvalues EBANDS = -739.67069129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.87308040 eV
energy without entropy = -99.90932236 energy(sigma->0) = -99.88516105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8731325E-01 (-0.8727294E-01)
number of electron 49.9999965 magnetization
augmentation part 2.6702478 magnetization
Broyden mixing:
rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01
rms(prec ) = 0.27271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -2831.00047185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17779693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03553799
eigenvalues EBANDS = -739.75730056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96039364 eV
energy without entropy = -99.99593163 energy(sigma->0) = -99.97223964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8517186E+01 (-0.3002276E+01)
number of electron 49.9999972 magnetization
augmentation part 2.1158262 magnetization
Broyden mixing:
rms(total) = 0.11586E+01 rms(broyden)= 0.11582E+01
rms(prec ) = 0.12951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
1.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -2933.40460062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82307171
PAW double counting = 3102.45915451 -3040.86173210
entropy T*S EENTRO = 0.02518949
eigenvalues EBANDS = -633.97866788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.44320786 eV
energy without entropy = -91.46839734 energy(sigma->0) = -91.45160435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8547329E+00 (-0.1743787E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0292154 magnetization
Broyden mixing:
rms(total) = 0.47866E+00 rms(broyden)= 0.47860E+00
rms(prec ) = 0.58753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
1.1292 1.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -2960.45893020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.93550509
PAW double counting = 4723.36033308 -4661.88507065
entropy T*S EENTRO = 0.02287207
eigenvalues EBANDS = -608.05756140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58847495 eV
energy without entropy = -90.61134703 energy(sigma->0) = -90.59609898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3983081E+00 (-0.5551697E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0501241 magnetization
Broyden mixing:
rms(total) = 0.16314E+00 rms(broyden)= 0.16312E+00
rms(prec ) = 0.22842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.1890 1.1074 1.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -2976.25325327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19350236
PAW double counting = 5443.93032975 -5382.46349596
entropy T*S EENTRO = 0.02003066
eigenvalues EBANDS = -593.11165741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19016683 eV
energy without entropy = -90.21019748 energy(sigma->0) = -90.19684371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9423041E-01 (-0.1319093E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0538623 magnetization
Broyden mixing:
rms(total) = 0.44048E-01 rms(broyden)= 0.44024E-01
rms(prec ) = 0.92152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
2.4071 1.1092 1.1092 1.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -2992.39047392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19225269
PAW double counting = 5729.79780313 -5668.38192052
entropy T*S EENTRO = 0.01572729
eigenvalues EBANDS = -577.82370214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09593641 eV
energy without entropy = -90.11166370 energy(sigma->0) = -90.10117884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9510758E-02 (-0.6146487E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0418574 magnetization
Broyden mixing:
rms(total) = 0.35999E-01 rms(broyden)= 0.35982E-01
rms(prec ) = 0.60753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
2.2811 2.2811 0.9375 1.1505 1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3002.17958350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59064599
PAW double counting = 5763.61507226 -5702.21405089
entropy T*S EENTRO = 0.01321132
eigenvalues EBANDS = -568.40609789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08642566 eV
energy without entropy = -90.09963698 energy(sigma->0) = -90.09082943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4018128E-02 (-0.1597848E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0484906 magnetization
Broyden mixing:
rms(total) = 0.14554E-01 rms(broyden)= 0.14548E-01
rms(prec ) = 0.34687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
2.5713 2.1613 0.9683 1.1950 1.1821 1.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3002.57757515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48016777
PAW double counting = 5690.56523067 -5629.11759294
entropy T*S EENTRO = 0.01324609
eigenvalues EBANDS = -567.94829727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09044378 eV
energy without entropy = -90.10368987 energy(sigma->0) = -90.09485914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1824844E-02 (-0.5669600E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0498300 magnetization
Broyden mixing:
rms(total) = 0.14775E-01 rms(broyden)= 0.14771E-01
rms(prec ) = 0.26068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
2.6826 2.6826 0.9453 1.1926 1.1926 1.0786 1.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3005.53597177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58000422
PAW double counting = 5700.89196866 -5639.43834522
entropy T*S EENTRO = 0.01302130
eigenvalues EBANDS = -565.09732286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09226863 eV
energy without entropy = -90.10528992 energy(sigma->0) = -90.09660906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.2886049E-02 (-0.2350792E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0474528 magnetization
Broyden mixing:
rms(total) = 0.78208E-02 rms(broyden)= 0.78186E-02
rms(prec ) = 0.15716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7294
3.8740 2.4943 2.2485 0.9286 1.0898 1.0898 1.0549 1.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3006.80897407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59154894
PAW double counting = 5695.29859622 -5633.84357549
entropy T*S EENTRO = 0.01270445
eigenvalues EBANDS = -563.83983178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09515468 eV
energy without entropy = -90.10785913 energy(sigma->0) = -90.09938949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4183089E-02 (-0.1572450E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0463337 magnetization
Broyden mixing:
rms(total) = 0.68829E-02 rms(broyden)= 0.68805E-02
rms(prec ) = 0.10018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
4.3983 2.4243 2.4243 1.1823 1.1823 1.0586 0.8797 0.9370 0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3008.44825761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63222194
PAW double counting = 5709.30866422 -5647.85250365
entropy T*S EENTRO = 0.01259331
eigenvalues EBANDS = -562.24643303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09933776 eV
energy without entropy = -90.11193108 energy(sigma->0) = -90.10353554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2225317E-02 (-0.3289998E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0457215 magnetization
Broyden mixing:
rms(total) = 0.48517E-02 rms(broyden)= 0.48511E-02
rms(prec ) = 0.72304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
5.7681 2.7203 2.1844 1.7180 1.0903 1.0903 1.1296 1.1296 0.9289 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3008.79208177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63683598
PAW double counting = 5706.22236818 -5644.76856921
entropy T*S EENTRO = 0.01262399
eigenvalues EBANDS = -561.90711729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10156308 eV
energy without entropy = -90.11418707 energy(sigma->0) = -90.10577108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1784613E-02 (-0.7967845E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0473299 magnetization
Broyden mixing:
rms(total) = 0.33508E-02 rms(broyden)= 0.33468E-02
rms(prec ) = 0.46472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8352
5.9911 2.8288 2.3489 1.7987 1.0864 1.0864 1.1420 1.1420 0.9364 0.9131
0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3008.64595220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61696372
PAW double counting = 5698.41820958 -5636.96127777
entropy T*S EENTRO = 0.01269283
eigenvalues EBANDS = -562.03836091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10334769 eV
energy without entropy = -90.11604053 energy(sigma->0) = -90.10757864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.8337779E-03 (-0.1521698E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0473988 magnetization
Broyden mixing:
rms(total) = 0.17460E-02 rms(broyden)= 0.17456E-02
rms(prec ) = 0.23225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9435
6.5951 3.4597 2.5299 2.1702 1.1128 1.1128 1.4075 1.1521 1.1521 0.8992
0.8992 0.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3008.66833147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61624770
PAW double counting = 5701.22534056 -5639.76914385
entropy T*S EENTRO = 0.01265112
eigenvalues EBANDS = -562.01532258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10418147 eV
energy without entropy = -90.11683259 energy(sigma->0) = -90.10839851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4652059E-03 (-0.9105672E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0472571 magnetization
Broyden mixing:
rms(total) = 0.10093E-02 rms(broyden)= 0.10085E-02
rms(prec ) = 0.13018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9691
7.1341 3.7368 2.4780 2.4780 1.7081 1.0907 1.0907 1.1207 1.1207 0.9407
0.9407 0.8800 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3008.66143352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61469954
PAW double counting = 5702.26696349 -5640.81113120
entropy T*S EENTRO = 0.01264596
eigenvalues EBANDS = -562.02076799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10464668 eV
energy without entropy = -90.11729264 energy(sigma->0) = -90.10886200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1465725E-03 (-0.1615236E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0470507 magnetization
Broyden mixing:
rms(total) = 0.37815E-03 rms(broyden)= 0.37787E-03
rms(prec ) = 0.54714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0388
7.5901 4.2946 2.6555 2.1942 2.1942 1.1097 1.1097 1.4629 1.1404 1.1404
0.9774 0.9774 0.8484 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3008.66986659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61565730
PAW double counting = 5703.55066599 -5642.09518041
entropy T*S EENTRO = 0.01265122
eigenvalues EBANDS = -562.01309781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10479325 eV
energy without entropy = -90.11744447 energy(sigma->0) = -90.10901032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.7595023E-04 (-0.1195228E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0469526 magnetization
Broyden mixing:
rms(total) = 0.36779E-03 rms(broyden)= 0.36762E-03
rms(prec ) = 0.45575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0330
7.6807 4.5880 2.6474 2.3072 2.3072 1.8868 1.1021 1.1021 1.1285 1.1285
1.0069 1.0069 0.8736 0.8736 0.8559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3008.67271743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61612676
PAW double counting = 5703.76130414 -5642.30575847
entropy T*S EENTRO = 0.01265644
eigenvalues EBANDS = -562.01085769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10486920 eV
energy without entropy = -90.11752564 energy(sigma->0) = -90.10908801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2640196E-04 (-0.5725179E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0470308 magnetization
Broyden mixing:
rms(total) = 0.29142E-03 rms(broyden)= 0.29131E-03
rms(prec ) = 0.36487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9984
7.6915 4.7862 2.7085 2.7085 2.1274 1.7544 1.1123 1.1123 1.1637 1.1637
1.0695 1.0695 0.9457 0.9457 0.8080 0.8080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3008.65515436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61514649
PAW double counting = 5702.90272823 -5641.44683821
entropy T*S EENTRO = 0.01265896
eigenvalues EBANDS = -562.02781377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10489560 eV
energy without entropy = -90.11755456 energy(sigma->0) = -90.10911526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4903583E-05 (-0.1414377E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0470308 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.85922586
-Hartree energ DENC = -3008.65195789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61500709
PAW double counting = 5702.83650510 -5641.38057062
entropy T*S EENTRO = 0.01265587
eigenvalues EBANDS = -562.03091710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10490051 eV
energy without entropy = -90.11755637 energy(sigma->0) = -90.10911913
--------------------------------------------------------------------------------------------------------
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 -79.5885 2 -79.4457 3 -79.7947 4 -79.8808 5 -93.1150
6 -93.0030 7 -93.1472 8 -92.5655 9 -39.6951 10 -39.6578
11 -39.4922 12 -39.4974 13 -39.8120 14 -39.7406 15 -39.5588
16 -39.1228 17 -39.3923 18 -44.1625
E-fermi : -5.5902 XC(G=0): -2.6224 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4318 2.00000
2 -23.9949 2.00000
3 -23.6595 2.00000
4 -23.2460 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
13.663 -16.740 -0.044 -0.019 0.012 0.056 0.024 -0.015
-16.740 20.540 0.056 0.024 -0.015 -0.071 -0.031 0.019
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-0.019 0.024 0.019 -10.232 0.061 -0.025 12.636 -0.082
0.012 -0.015 -0.045 0.061 -10.314 0.061 -0.082 12.747
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total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.153 0.067 -0.042 0.062 0.027 -0.017
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0.153 0.144 2.286 -0.039 0.087 0.294 -0.027 0.062
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-0.017 -0.007 0.062 -0.084 0.398 0.018 -0.023 0.073
------------------------ 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 -30.32065 1206.07214 -137.89442 -40.20304 -129.00226 -678.35583
Hartree 734.23140 1592.41653 682.01502 -18.27689 -69.53954 -492.46200
E(xc) -204.38782 -203.55127 -204.51863 -0.06851 -0.24975 -0.46010
Local -1289.06207 -3343.56533 -1139.22904 50.04691 188.25983 1160.95828
n-local 15.02877 17.05340 15.88759 -1.32769 0.00319 1.45437
augment 7.75742 6.02596 8.13006 0.70325 0.58462 0.14068
Kinetic 757.30209 714.27734 766.19801 9.48639 9.83576 7.26029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9178085 -3.7381738 -1.8783567 0.3604198 -0.1081360 -1.4642961
in kB -3.0726693 -5.9892173 -3.0094606 0.5774564 -0.1732530 -2.3460620
external PRESSURE = -4.0237824 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
-----------------------------------------------------------------------------------------------
-.527E+02 0.191E+03 0.648E+02 0.576E+02 -.209E+03 -.726E+02 -.484E+01 0.182E+02 0.771E+01 0.292E-03 -.594E-03 -.228E-03
-.507E+02 -.372E+02 0.134E+03 0.374E+02 0.344E+02 -.141E+03 0.132E+02 0.277E+01 0.637E+01 0.852E-03 0.424E-03 0.232E-03
0.599E+02 0.753E+02 -.176E+03 -.533E+02 -.822E+02 0.193E+03 -.659E+01 0.688E+01 -.162E+02 -.127E-03 -.197E-03 0.826E-04
0.340E+02 -.137E+03 -.668E+01 -.249E+01 0.125E+03 -.243E+01 -.317E+02 0.127E+02 0.934E+01 0.274E-03 0.571E-03 0.608E-04
0.112E+03 0.147E+03 -.523E+01 -.114E+03 -.150E+03 0.460E+01 0.220E+01 0.230E+01 0.567E+00 0.248E-04 -.183E-03 -.645E-04
-.169E+03 0.618E+02 0.439E+02 0.173E+03 -.624E+02 -.442E+02 -.376E+01 0.554E+00 0.317E+00 0.403E-03 -.104E-02 0.160E-03
0.103E+03 -.677E+02 -.144E+03 -.105E+03 0.700E+02 0.146E+03 0.199E+01 -.216E+01 -.196E+01 -.110E-03 0.115E-03 0.807E-04
-.540E+02 -.147E+03 0.582E+02 0.569E+02 0.152E+03 -.600E+02 -.249E+01 -.478E+01 0.176E+01 0.619E-04 0.114E-02 -.668E-05
0.849E+01 0.436E+02 -.254E+02 -.841E+01 -.464E+02 0.272E+02 -.794E-01 0.271E+01 -.171E+01 -.277E-04 -.630E-04 -.298E-04
0.452E+02 0.161E+02 0.273E+02 -.477E+02 -.161E+02 -.293E+02 0.249E+01 -.516E-01 0.195E+01 -.227E-04 -.366E-04 -.339E-05
-.310E+02 0.225E+02 0.400E+02 0.323E+02 -.238E+02 -.426E+02 -.126E+01 0.128E+01 0.261E+01 0.485E-04 -.838E-04 0.626E-05
-.464E+02 0.433E+01 -.272E+02 0.485E+02 -.405E+01 0.294E+02 -.208E+01 -.253E+00 -.229E+01 0.567E-04 -.426E-04 -.203E-04
0.510E+02 -.109E+02 -.131E+02 -.543E+02 0.112E+02 0.131E+02 0.314E+01 -.355E+00 0.104E+00 -.303E-04 0.121E-04 0.329E-04
-.818E+01 -.196E+02 -.488E+02 0.955E+01 0.205E+02 0.517E+02 -.142E+01 -.104E+01 -.273E+01 -.313E-04 0.453E-04 0.295E-04
0.201E+02 -.376E+02 0.216E+02 -.226E+02 0.392E+02 -.219E+02 0.241E+01 -.177E+01 0.173E+00 0.492E-04 0.698E-04 0.194E-04
-.212E+02 -.211E+02 0.387E+02 0.227E+02 0.217E+02 -.413E+02 -.124E+01 -.641E+00 0.270E+01 0.544E-05 0.880E-04 0.168E-04
-.335E+02 -.283E+02 -.221E+02 0.351E+02 0.293E+02 0.242E+02 -.162E+01 -.101E+01 -.236E+01 -.564E-04 0.590E-04 -.596E-04
0.611E+02 -.845E+02 0.312E+02 -.653E+02 0.907E+02 -.342E+02 0.423E+01 -.636E+01 0.311E+01 0.318E-04 0.485E-04 0.223E-04
-----------------------------------------------------------------------------------------------
0.274E+02 -.289E+02 -.946E+01 0.142E-13 -.284E-13 -.213E-13 -.274E+02 0.289E+02 0.948E+01 0.169E-02 0.338E-03 0.331E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66399 2.36899 4.89752 0.074362 0.089366 -0.094923
5.22699 4.87660 4.05331 -0.086971 -0.023607 -0.108960
3.18300 3.55308 6.80367 -0.006209 0.047091 0.105973
3.39531 6.02907 5.76528 -0.209593 0.065554 0.234758
3.27740 2.28423 5.76348 0.029849 -0.024518 -0.061066
5.84958 3.40694 4.41001 -0.017480 -0.010625 -0.029277
2.77657 5.12224 7.01214 -0.038574 0.119336 -0.056627
5.30612 6.52641 4.01496 0.406769 0.168052 -0.108907
3.30766 1.03040 6.55516 0.001088 -0.020913 0.055565
2.10411 2.31167 4.84893 -0.016815 0.007142 -0.054672
6.44840 2.80665 3.18461 -0.004004 0.039321 0.053429
6.85277 3.53432 5.51392 -0.058420 0.024452 -0.081192
1.30168 5.29350 6.97334 -0.141223 -0.029802 0.149987
3.40838 5.58619 8.26646 -0.042821 -0.069936 0.183128
4.06497 7.35558 3.95877 -0.085379 -0.189708 -0.165576
5.94029 6.84272 2.69614 0.217332 0.016865 0.090605
6.12061 7.02350 5.17464 -0.037821 -0.044214 -0.195218
2.87302 6.77307 5.41825 0.015910 -0.163855 0.082972
-----------------------------------------------------------------------------------
total drift: -0.006821 0.001210 0.012530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1049005062 eV
energy without entropy= -90.1175563737 energy(sigma->0) = -90.10911913
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.973 0.005 4.215
2 1.231 2.980 0.005 4.215
3 1.235 2.979 0.005 4.219
4 1.246 2.954 0.010 4.209
5 0.672 0.961 0.309 1.942
6 0.669 0.952 0.307 1.927
7 0.676 0.967 0.302 1.945
8 0.680 0.959 0.207 1.846
9 0.153 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 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. 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): 159.334
User time (sec): 158.522
System time (sec): 0.812
Elapsed time (sec): 159.497
Maximum memory used (kb): 886552.
Average memory used (kb): N/A
Minor page faults: 167276
Major page faults: 0
Voluntary context switches: 3193