iterations/neb0_image07_iter47_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:39:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.219 0.483- 5 1.64 6 1.64
2 0.548 0.463 0.401- 6 1.63 8 1.64
3 0.334 0.355 0.672- 5 1.64 7 1.65
4 0.365 0.590 0.549- 7 1.66 8 1.68
5 0.332 0.226 0.571- 9 1.47 10 1.49 3 1.64 1 1.64
6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.297 0.515 0.681- 14 1.49 13 1.50 3 1.65 4 1.66
8 0.501 0.611 0.454- 16 1.49 17 1.50 2 1.64 4 1.68
9 0.329 0.108 0.660- 5 1.47
10 0.215 0.234 0.480- 5 1.49
11 0.663 0.250 0.325- 6 1.48
12 0.694 0.330 0.556- 6 1.49
13 0.148 0.535 0.680- 7 1.50
14 0.351 0.570 0.809- 7 1.49
15 0.344 0.809 0.418- 18 0.75
16 0.489 0.684 0.325- 8 1.49
17 0.601 0.681 0.542- 8 1.50
18 0.329 0.780 0.484- 15 0.75
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)
0.469787140 0.219321970 0.482531530
0.548477560 0.462659260 0.400562000
0.333960790 0.354792250 0.671808130
0.364787390 0.590402790 0.549285470
0.332154530 0.225529770 0.571294250
0.598732020 0.313062900 0.442590060
0.296888390 0.515474170 0.680783830
0.501480860 0.610586140 0.454240920
0.328888680 0.107864310 0.659695990
0.215315050 0.234008860 0.479625290
0.663380120 0.250345850 0.325300320
0.693685180 0.329852640 0.555830030
0.148391030 0.534636640 0.679901930
0.350943460 0.570134370 0.808513170
0.344393640 0.809390460 0.417606880
0.488688650 0.683602960 0.325105130
0.601074760 0.681096930 0.542164660
0.329056910 0.779755670 0.484218380
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)
0.46978714 0.21932197 0.48253153
0.54847756 0.46265926 0.40056200
0.33396079 0.35479225 0.67180813
0.36478739 0.59040279 0.54928547
0.33215453 0.22552977 0.57129425
0.59873202 0.31306290 0.44259006
0.29688839 0.51547417 0.68078383
0.50148086 0.61058614 0.45424092
0.32888868 0.10786431 0.65969599
0.21531505 0.23400886 0.47962529
0.66338012 0.25034585 0.32530032
0.69368518 0.32985264 0.55583003
0.14839103 0.53463664 0.67990193
0.35094346 0.57013437 0.80851317
0.34439364 0.80939046 0.41760688
0.48868865 0.68360296 0.32510513
0.60107476 0.68109693 0.54216466
0.32905691 0.77975567 0.48421838
position of ions in cartesian coordinates (Angst):
4.69787140 2.19321970 4.82531530
5.48477560 4.62659260 4.00562000
3.33960790 3.54792250 6.71808130
3.64787390 5.90402790 5.49285470
3.32154530 2.25529770 5.71294250
5.98732020 3.13062900 4.42590060
2.96888390 5.15474170 6.80783830
5.01480860 6.10586140 4.54240920
3.28888680 1.07864310 6.59695990
2.15315050 2.34008860 4.79625290
6.63380120 2.50345850 3.25300320
6.93685180 3.29852640 5.55830030
1.48391030 5.34636640 6.79901930
3.50943460 5.70134370 8.08513170
3.44393640 8.09390460 4.17606880
4.88688650 6.83602960 3.25105130
6.01074760 6.81096930 5.42164660
3.29056910 7.79755670 4.84218380
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1342
Maximum index for augmentation-charges 4068 (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) : 0.3741065E+03 (-0.1430985E+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 = 1122.57977696
-Hartree energ DENC = -2913.57703218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37219149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00326123
eigenvalues EBANDS = -267.99650748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.10650801 eV
energy without entropy = 374.10324678 energy(sigma->0) = 374.10542094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3702930E+03 (-0.3573737E+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 = 1122.57977696
-Hartree energ DENC = -2913.57703218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37219149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00472694
eigenvalues EBANDS = -638.29092575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81355545 eV
energy without entropy = 3.80882851 energy(sigma->0) = 3.81197981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001085E+03 (-0.9977035E+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 = 1122.57977696
-Hartree energ DENC = -2913.57703218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37219149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01486036
eigenvalues EBANDS = -738.40958112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.29496651 eV
energy without entropy = -96.30982687 energy(sigma->0) = -96.29991996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4431882E+01 (-0.4421056E+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 = 1122.57977696
-Hartree energ DENC = -2913.57703218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37219149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01872895
eigenvalues EBANDS = -742.84533129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.72684808 eV
energy without entropy = -100.74557703 energy(sigma->0) = -100.73309106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8794662E-01 (-0.8791208E-01)
number of electron 50.0000130 magnetization
augmentation part 2.6950460 magnetization
Broyden mixing:
rms(total) = 0.22620E+01 rms(broyden)= 0.22611E+01
rms(prec ) = 0.27648E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -2913.57703218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37219149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01837190
eigenvalues EBANDS = -742.93292085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.81479470 eV
energy without entropy = -100.83316659 energy(sigma->0) = -100.82091866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8596874E+01 (-0.3056417E+01)
number of electron 50.0000111 magnetization
augmentation part 2.1281435 magnetization
Broyden mixing:
rms(total) = 0.11840E+01 rms(broyden)= 0.11836E+01
rms(prec ) = 0.13169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
1.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3015.29529779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12543019
PAW double counting = 3143.44530645 -3081.82177874
entropy T*S EENTRO = 0.02445062
eigenvalues EBANDS = -637.91095979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.21792092 eV
energy without entropy = -92.24237153 energy(sigma->0) = -92.22607112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8661556E+00 (-0.1670826E+00)
number of electron 50.0000109 magnetization
augmentation part 2.0402035 magnetization
Broyden mixing:
rms(total) = 0.48198E+00 rms(broyden)= 0.48191E+00
rms(prec ) = 0.58729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1121 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3042.02280105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27470129
PAW double counting = 4840.95429015 -4779.45267009
entropy T*S EENTRO = 0.02077768
eigenvalues EBANDS = -612.34099149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35176535 eV
energy without entropy = -91.37254303 energy(sigma->0) = -91.35869124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3838390E+00 (-0.5681381E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0600867 magnetization
Broyden mixing:
rms(total) = 0.16355E+00 rms(broyden)= 0.16353E+00
rms(prec ) = 0.22431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.1754 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3057.84846648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55950516
PAW double counting = 5598.08646476 -5536.59108559
entropy T*S EENTRO = 0.01730841
eigenvalues EBANDS = -597.40658081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96792639 eV
energy without entropy = -90.98523480 energy(sigma->0) = -90.97369586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8584031E-01 (-0.1304200E-01)
number of electron 50.0000109 magnetization
augmentation part 2.0619165 magnetization
Broyden mixing:
rms(total) = 0.43313E-01 rms(broyden)= 0.43290E-01
rms(prec ) = 0.87873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5719
2.4454 1.0940 1.0940 1.6542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3073.84173021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55184128
PAW double counting = 5889.15812439 -5827.71689673
entropy T*S EENTRO = 0.01697023
eigenvalues EBANDS = -582.26532319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88208608 eV
energy without entropy = -90.89905631 energy(sigma->0) = -90.88774282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1034135E-01 (-0.4564117E-02)
number of electron 50.0000109 magnetization
augmentation part 2.0517222 magnetization
Broyden mixing:
rms(total) = 0.30833E-01 rms(broyden)= 0.30820E-01
rms(prec ) = 0.54699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
2.4762 2.4762 0.9544 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3083.93949296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95113658
PAW double counting = 5907.88291496 -5846.45649917
entropy T*S EENTRO = 0.01763622
eigenvalues EBANDS = -572.54236851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87174473 eV
energy without entropy = -90.88938095 energy(sigma->0) = -90.87762347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4950057E-02 (-0.1451679E-02)
number of electron 50.0000109 magnetization
augmentation part 2.0598806 magnetization
Broyden mixing:
rms(total) = 0.17419E-01 rms(broyden)= 0.17409E-01
rms(prec ) = 0.32408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5873
2.4935 2.4935 0.9210 1.1520 1.1520 1.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3085.34130909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85002358
PAW double counting = 5815.25141716 -5753.77564873
entropy T*S EENTRO = 0.01758744
eigenvalues EBANDS = -571.09369330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87669479 eV
energy without entropy = -90.89428223 energy(sigma->0) = -90.88255727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1887410E-02 (-0.2282206E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0595971 magnetization
Broyden mixing:
rms(total) = 0.13140E-01 rms(broyden)= 0.13140E-01
rms(prec ) = 0.23068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
3.3524 2.5983 1.7946 0.9587 1.1051 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3087.75099290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93601703
PAW double counting = 5834.52538445 -5773.05012075
entropy T*S EENTRO = 0.01749770
eigenvalues EBANDS = -568.77129587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87858220 eV
energy without entropy = -90.89607990 energy(sigma->0) = -90.88441477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4529355E-02 (-0.4036244E-03)
number of electron 50.0000109 magnetization
augmentation part 2.0552018 magnetization
Broyden mixing:
rms(total) = 0.70324E-02 rms(broyden)= 0.70237E-02
rms(prec ) = 0.11592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
3.7941 2.3991 2.2706 0.9451 1.1214 1.1214 1.0245 1.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3090.26199044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98925723
PAW double counting = 5845.86751180 -5784.39347466
entropy T*S EENTRO = 0.01754919
eigenvalues EBANDS = -566.31689282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88311155 eV
energy without entropy = -90.90066074 energy(sigma->0) = -90.88896128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1637423E-02 (-0.4730603E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0560340 magnetization
Broyden mixing:
rms(total) = 0.42464E-02 rms(broyden)= 0.42459E-02
rms(prec ) = 0.76494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
4.9972 2.6078 2.4082 0.9381 1.1403 1.2237 1.2237 1.1413 1.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3090.59346050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99155260
PAW double counting = 5846.12773872 -5784.65111805
entropy T*S EENTRO = 0.01759774
eigenvalues EBANDS = -565.99198764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88474898 eV
energy without entropy = -90.90234672 energy(sigma->0) = -90.89061489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3456201E-02 (-0.7808751E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0564116 magnetization
Broyden mixing:
rms(total) = 0.31655E-02 rms(broyden)= 0.31627E-02
rms(prec ) = 0.47241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8785
5.8588 2.6978 2.3347 1.7153 1.0597 1.0597 1.1004 1.1004 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3090.94229069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98855521
PAW double counting = 5845.21031808 -5783.73618922
entropy T*S EENTRO = 0.01771286
eigenvalues EBANDS = -565.64123957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88820518 eV
energy without entropy = -90.90591804 energy(sigma->0) = -90.89410946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7346414E-03 (-0.7365866E-05)
number of electron 50.0000109 magnetization
augmentation part 2.0565308 magnetization
Broyden mixing:
rms(total) = 0.22528E-02 rms(broyden)= 0.22527E-02
rms(prec ) = 0.34103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
6.1728 2.7383 2.4892 1.7868 0.9097 1.0297 1.0297 1.0908 1.0908 1.0534
1.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3090.93620255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98310293
PAW double counting = 5842.48746421 -5781.01244948
entropy T*S EENTRO = 0.01769544
eigenvalues EBANDS = -565.64347852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88893982 eV
energy without entropy = -90.90663526 energy(sigma->0) = -90.89483830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.7572098E-03 (-0.1390912E-04)
number of electron 50.0000109 magnetization
augmentation part 2.0566900 magnetization
Broyden mixing:
rms(total) = 0.98483E-03 rms(broyden)= 0.98236E-03
rms(prec ) = 0.17164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
7.1031 3.3631 2.5631 2.1470 1.1129 1.1129 1.4259 1.1124 1.1124 0.9230
1.0112 1.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3090.92641938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98081728
PAW double counting = 5843.45243184 -5781.97693234
entropy T*S EENTRO = 0.01763399
eigenvalues EBANDS = -565.65215657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88969703 eV
energy without entropy = -90.90733102 energy(sigma->0) = -90.89557503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5392493E-03 (-0.5688515E-05)
number of electron 50.0000109 magnetization
augmentation part 2.0566963 magnetization
Broyden mixing:
rms(total) = 0.11001E-02 rms(broyden)= 0.10999E-02
rms(prec ) = 0.13877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9839
7.2822 3.6532 2.4850 2.4850 1.5791 1.0589 1.0589 1.0764 1.0764 1.0919
1.0919 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3090.85374910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97625539
PAW double counting = 5842.59974590 -5781.12430040
entropy T*S EENTRO = 0.01763516
eigenvalues EBANDS = -565.72075139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89023628 eV
energy without entropy = -90.90787144 energy(sigma->0) = -90.89611467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1033950E-03 (-0.6721489E-06)
number of electron 50.0000109 magnetization
augmentation part 2.0567142 magnetization
Broyden mixing:
rms(total) = 0.77078E-03 rms(broyden)= 0.77076E-03
rms(prec ) = 0.98635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0627
7.5761 4.4426 2.6520 2.3466 2.0218 1.1361 1.1361 1.1282 1.1282 1.1765
1.1765 0.9353 1.0111 1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3090.83295062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97504104
PAW double counting = 5842.43973697 -5780.96397718
entropy T*S EENTRO = 0.01764920
eigenvalues EBANDS = -565.74076724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89033967 eV
energy without entropy = -90.90798887 energy(sigma->0) = -90.89622274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 467
total energy-change (2. order) :-0.7019258E-04 (-0.2147570E-05)
number of electron 50.0000109 magnetization
augmentation part 2.0565061 magnetization
Broyden mixing:
rms(total) = 0.38758E-03 rms(broyden)= 0.38671E-03
rms(prec ) = 0.49904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9488
7.5686 4.4507 2.6494 2.3984 1.9858 1.1344 1.1344 1.1175 1.1175 1.1437
1.1437 0.9407 1.0229 1.0229 0.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3090.85634907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97724528
PAW double counting = 5843.50639635 -5782.03121259
entropy T*S EENTRO = 0.01767733
eigenvalues EBANDS = -565.71909532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89040987 eV
energy without entropy = -90.90808719 energy(sigma->0) = -90.89630231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6714737E-05 (-0.2548759E-06)
number of electron 50.0000109 magnetization
augmentation part 2.0565061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1122.57977696
-Hartree energ DENC = -3090.85386802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97706197
PAW double counting = 5843.33510828 -5781.85989470
entropy T*S EENTRO = 0.01766798
eigenvalues EBANDS = -565.72142024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89041658 eV
energy without entropy = -90.90808456 energy(sigma->0) = -90.89630591
--------------------------------------------------------------------------------------------------------
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 -79.6735 2 -79.6800 3 -79.6924 4 -79.6657 5 -93.0579
6 -93.0687 7 -93.2481 8 -93.2626 9 -39.6384 10 -39.6964
11 -39.6806 12 -39.6660 13 -39.7284 14 -39.7473 15 -40.3658
16 -39.6881 17 -39.6703 18 -40.5242
E-fermi : -5.7545 XC(G=0): -2.5693 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7907 2.00000
3 -23.7353 2.00000
4 -23.1881 2.00000
5 -14.2500 2.00000
6 -13.0257 2.00000
7 -12.9972 2.00000
8 -11.0107 2.00000
9 -10.5036 2.00000
10 -9.9647 2.00000
11 -9.5884 2.00000
12 -9.2764 2.00000
13 -9.2038 2.00000
14 -8.9214 2.00000
15 -8.5014 2.00000
16 -8.4476 2.00000
17 -8.0308 2.00000
18 -7.6030 2.00000
19 -7.5475 2.00000
20 -7.1050 2.00000
21 -6.9063 2.00000
22 -6.6476 2.00000
23 -6.2146 2.00539
24 -6.1549 2.01589
25 -5.9141 1.97896
26 0.1615 0.00000
27 0.3213 0.00000
28 0.4535 0.00000
29 0.6301 0.00000
30 0.7634 0.00000
31 1.3080 0.00000
32 1.4389 0.00000
33 1.4976 0.00000
34 1.5376 0.00000
35 1.7519 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3160 2.00000
2 -23.7912 2.00000
3 -23.7358 2.00000
4 -23.1886 2.00000
5 -14.2502 2.00000
6 -13.0259 2.00000
7 -12.9977 2.00000
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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
13.675 -16.756 -0.047 -0.024 0.005 0.059 0.030 -0.006
-16.756 20.560 0.060 0.031 -0.006 -0.075 -0.039 0.007
-0.047 0.060 -10.249 0.010 -0.038 12.660 -0.013 0.051
-0.024 0.031 0.010 -10.247 0.059 -0.013 12.658 -0.079
0.005 -0.006 -0.038 0.059 -10.342 0.051 -0.079 12.784
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0.030 -0.039 -0.013 12.658 -0.079 0.017 -15.554 0.106
-0.006 0.007 0.051 -0.079 12.784 -0.069 0.106 -15.724
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.165 0.082 -0.018 0.067 0.033 -0.007
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0.165 0.153 2.277 -0.025 0.074 0.285 -0.014 0.052
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-0.007 -0.003 0.052 -0.081 0.411 0.015 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 39.20949 1267.54530 -184.17715 -71.72493 -34.90760 -721.87138
Hartree 762.97868 1713.51640 614.35123 -54.65797 -31.66319 -473.11210
E(xc) -204.70000 -204.02678 -204.81509 -0.12324 -0.11129 -0.60407
Local -1383.00420 -3541.26736 -1015.06871 125.29319 64.67306 1173.06706
n-local 14.33068 14.26484 15.74449 0.58891 1.16447 -0.12946
augment 7.64651 7.00285 7.70367 -0.04108 -0.12080 0.75776
Kinetic 752.72890 735.56603 754.65210 -0.92385 0.30468 22.92357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2768760 0.1343404 -4.0764050 -1.5889628 -0.6606688 1.0313687
in kB -5.2501365 0.2152371 -6.5311237 -2.5458002 -1.0585085 1.6524356
external PRESSURE = -3.8553410 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
-----------------------------------------------------------------------------------------------
-.370E+02 0.200E+03 0.721E+02 0.388E+02 -.219E+03 -.819E+02 -.168E+01 0.192E+02 0.978E+01 -.248E-03 -.175E-02 -.362E-03
-.109E+03 -.425E+02 0.173E+03 0.108E+03 0.437E+02 -.193E+03 0.118E+01 -.991E+00 0.198E+02 0.399E-03 -.576E-03 -.542E-03
0.608E+02 0.658E+02 -.193E+03 -.532E+02 -.715E+02 0.211E+03 -.771E+01 0.616E+01 -.179E+02 0.472E-03 -.108E-02 0.119E-02
0.952E+02 -.149E+03 0.106E+01 -.107E+03 0.159E+03 -.822E+01 0.119E+02 -.990E+01 0.713E+01 -.882E-03 0.787E-03 0.237E-03
0.124E+03 0.141E+03 -.836E+01 -.126E+03 -.143E+03 0.901E+01 0.225E+01 0.191E+01 -.574E+00 0.845E-03 0.703E-03 0.562E-03
-.175E+03 0.749E+02 0.367E+02 0.178E+03 -.750E+02 -.368E+02 -.317E+01 -.747E-01 0.552E-01 -.349E-03 -.167E-02 0.446E-03
0.109E+03 -.823E+02 -.141E+03 -.111E+03 0.832E+02 0.144E+03 0.195E+01 -.983E+00 -.310E+01 0.232E-03 -.119E-02 0.216E-03
-.782E+02 -.154E+03 0.522E+02 0.820E+02 0.156E+03 -.540E+02 -.398E+01 -.224E+01 0.205E+01 -.253E-03 0.118E-02 0.448E-03
0.114E+02 0.426E+02 -.294E+02 -.115E+02 -.454E+02 0.315E+02 0.534E-01 0.260E+01 -.200E+01 0.146E-04 -.807E-04 0.655E-04
0.467E+02 0.140E+02 0.271E+02 -.492E+02 -.138E+02 -.291E+02 0.249E+01 -.175E+00 0.196E+01 -.456E-04 -.329E-04 -.121E-04
-.329E+02 0.239E+02 0.387E+02 0.344E+02 -.254E+02 -.414E+02 -.141E+01 0.138E+01 0.258E+01 0.100E-03 -.205E-03 -.170E-03
-.464E+02 0.516E+01 -.293E+02 0.485E+02 -.493E+01 0.318E+02 -.203E+01 -.386E+00 -.238E+01 0.122E-03 -.501E-04 0.185E-03
0.507E+02 -.129E+02 -.131E+02 -.537E+02 0.133E+02 0.129E+02 0.311E+01 -.398E+00 -.231E-01 -.168E-03 -.115E-04 0.119E-03
-.509E+01 -.222E+02 -.489E+02 0.633E+01 0.233E+02 0.515E+02 -.112E+01 -.116E+01 -.273E+01 0.325E-04 0.517E-04 0.164E-03
0.844E+01 -.289E+02 0.312E+02 -.754E+01 0.315E+02 -.360E+02 -.993E+00 -.205E+01 0.463E+01 0.688E-04 0.120E-03 0.229E-04
-.425E+01 -.313E+02 0.443E+02 0.378E+01 0.328E+02 -.469E+02 0.181E+00 -.152E+01 0.281E+01 0.239E-04 0.278E-03 -.202E-03
-.393E+02 -.324E+02 -.199E+02 0.413E+02 0.336E+02 0.215E+02 -.201E+01 -.148E+01 -.180E+01 0.814E-04 0.195E-03 0.147E-03
0.207E+02 -.244E+02 -.918E+01 -.222E+02 0.226E+02 0.139E+02 0.118E+01 0.208E+01 -.465E+01 0.429E-04 0.869E-04 0.996E-04
-----------------------------------------------------------------------------------------------
-.199E+00 -.119E+02 -.157E+02 0.320E-13 0.355E-13 0.906E-13 0.221E+00 0.119E+02 0.157E+02 0.489E-03 -.325E-02 0.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69787 2.19322 4.82532 0.187661 -0.020186 -0.046814
5.48478 4.62659 4.00562 0.111975 0.188820 0.048242
3.33961 3.54792 6.71808 -0.155699 0.500112 0.301193
3.64787 5.90403 5.49285 0.244735 -0.217047 -0.030642
3.32155 2.25530 5.71294 -0.033293 -0.123867 0.084550
5.98732 3.13063 4.42590 0.061945 -0.144973 -0.024748
2.96888 5.15474 6.80784 0.179361 -0.060553 -0.354063
5.01481 6.10586 4.54241 -0.143899 -0.154535 0.296145
3.28889 1.07864 6.59696 -0.064637 -0.285317 0.020923
2.15315 2.34009 4.79625 -0.022216 -0.026667 -0.040246
6.63380 2.50346 3.25300 0.045078 -0.051115 -0.066119
6.93685 3.29853 5.55830 0.006599 -0.160122 0.132704
1.48391 5.34637 6.79902 0.169709 -0.005027 -0.187665
3.50943 5.70134 8.08513 0.118162 -0.055204 -0.110613
3.44394 8.09390 4.17607 -0.099726 0.508567 -0.214892
4.88689 6.83603 3.25105 -0.287042 -0.003413 0.219088
6.01075 6.81097 5.42165 -0.041782 -0.236132 -0.144256
3.29057 7.79756 4.84218 -0.276931 0.346661 0.117211
-----------------------------------------------------------------------------------
total drift: 0.023214 0.004782 -0.011246
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.8904165817 eV
energy without entropy= -90.9080845573 energy(sigma->0) = -90.89630591
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.973 0.005 4.216
2 1.238 2.978 0.005 4.221
3 1.237 2.972 0.005 4.215
4 1.235 2.962 0.005 4.201
5 0.676 0.968 0.312 1.956
6 0.674 0.967 0.311 1.952
7 0.670 0.943 0.294 1.907
8 0.671 0.934 0.291 1.896
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.161 0.001 0.000 0.162
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.158 0.002 0.000 0.160
--------------------------------------------------
tot 9.17 15.70 1.23 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 153.798
User time (sec): 153.078
System time (sec): 0.720
Elapsed time (sec): 153.965
Maximum memory used (kb): 881872.
Average memory used (kb): N/A
Minor page faults: 148231
Major page faults: 0
Voluntary context switches: 2339