iterations/neb0_image09_iter298_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 10:24:32
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 0.473 0.210 0.496- 6 1.64 5 1.64
2 0.571 0.449 0.415- 8 1.64 6 1.64
3 0.323 0.354 0.669- 5 1.64 7 1.64
4 0.372 0.584 0.538- 7 1.64 8 1.65
5 0.333 0.214 0.583- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.607 0.292 0.448- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.300 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.513 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.102 0.680- 5 1.49
10 0.219 0.206 0.488- 5 1.49
11 0.658 0.229 0.324- 6 1.49
12 0.708 0.288 0.558- 6 1.49
13 0.155 0.546 0.661- 7 1.49
14 0.361 0.570 0.793- 7 1.49
15 0.312 0.919 0.439- 18 0.75
16 0.482 0.667 0.325- 8 1.48
17 0.614 0.670 0.534- 8 1.49
18 0.275 0.859 0.462- 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)
0.472610540 0.210262690 0.495647380
0.571022800 0.448629310 0.414843240
0.323101030 0.353638640 0.669371080
0.372223150 0.584313100 0.537504260
0.333412420 0.214476470 0.583032770
0.606850040 0.292064920 0.448184350
0.300268730 0.516467650 0.668641180
0.512527380 0.597179550 0.451859620
0.334177280 0.101616350 0.679574870
0.219193870 0.205899820 0.487837530
0.657619380 0.229169480 0.323519390
0.707656000 0.287502360 0.558012530
0.154973550 0.546346680 0.660650150
0.361447770 0.570053580 0.792954720
0.312410930 0.918766530 0.438837140
0.481674000 0.667249240 0.324741910
0.613601620 0.670364620 0.533564750
0.275315760 0.858516850 0.462280790
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)
0.47261054 0.21026269 0.49564738
0.57102280 0.44862931 0.41484324
0.32310103 0.35363864 0.66937108
0.37222315 0.58431310 0.53750426
0.33341242 0.21447647 0.58303277
0.60685004 0.29206492 0.44818435
0.30026873 0.51646765 0.66864118
0.51252738 0.59717955 0.45185962
0.33417728 0.10161635 0.67957487
0.21919387 0.20589982 0.48783753
0.65761938 0.22916948 0.32351939
0.70765600 0.28750236 0.55801253
0.15497355 0.54634668 0.66065015
0.36144777 0.57005358 0.79295472
0.31241093 0.91876653 0.43883714
0.48167400 0.66724924 0.32474191
0.61360162 0.67036462 0.53356475
0.27531576 0.85851685 0.46228079
position of ions in cartesian coordinates (Angst):
4.72610540 2.10262690 4.95647380
5.71022800 4.48629310 4.14843240
3.23101030 3.53638640 6.69371080
3.72223150 5.84313100 5.37504260
3.33412420 2.14476470 5.83032770
6.06850040 2.92064920 4.48184350
3.00268730 5.16467650 6.68641180
5.12527380 5.97179550 4.51859620
3.34177280 1.01616350 6.79574870
2.19193870 2.05899820 4.87837530
6.57619380 2.29169480 3.23519390
7.07656000 2.87502360 5.58012530
1.54973550 5.46346680 6.60650150
3.61447770 5.70053580 7.92954720
3.12410930 9.18766530 4.38837140
4.81674000 6.67249240 3.24741910
6.13601620 6.70364620 5.33564750
2.75315760 8.58516850 4.62280790
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1345
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742464E+03 (-0.1428277E+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 = 1071.55991375
-Hartree energ DENC = -2862.54527847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05873052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01944105
eigenvalues EBANDS = -267.57119454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.24643030 eV
energy without entropy = 374.22698926 energy(sigma->0) = 374.23994996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3708872E+03 (-0.3581745E+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 = 1071.55991375
-Hartree energ DENC = -2862.54527847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05873052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00149335
eigenvalues EBANDS = -638.44040176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35927539 eV
energy without entropy = 3.35778203 energy(sigma->0) = 3.35877760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001390E+03 (-0.9981680E+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 = 1071.55991375
-Hartree energ DENC = -2862.54527847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05873052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01402781
eigenvalues EBANDS = -738.59193440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77972280 eV
energy without entropy = -96.79375061 energy(sigma->0) = -96.78439874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4532453E+01 (-0.4521628E+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 = 1071.55991375
-Hartree energ DENC = -2862.54527847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05873052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01696446
eigenvalues EBANDS = -743.12732444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31217618 eV
energy without entropy = -101.32914064 energy(sigma->0) = -101.31783100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8877100E-01 (-0.8872962E-01)
number of electron 49.9999964 magnetization
augmentation part 2.7063194 magnetization
Broyden mixing:
rms(total) = 0.22756E+01 rms(broyden)= 0.22747E+01
rms(prec ) = 0.27795E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -2862.54527847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05873052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01665903
eigenvalues EBANDS = -743.21579001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.40094719 eV
energy without entropy = -101.41760621 energy(sigma->0) = -101.40650020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8713511E+01 (-0.3104500E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1379875 magnetization
Broyden mixing:
rms(total) = 0.11926E+01 rms(broyden)= 0.11922E+01
rms(prec ) = 0.13251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -2964.89079591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91611626
PAW double counting = 3161.19835197 -3099.59995047
entropy T*S EENTRO = 0.01757813
eigenvalues EBANDS = -637.52380073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68743580 eV
energy without entropy = -92.70501393 energy(sigma->0) = -92.69329518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8754063E+00 (-0.1730360E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0513968 magnetization
Broyden mixing:
rms(total) = 0.47946E+00 rms(broyden)= 0.47939E+00
rms(prec ) = 0.58313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1142 1.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -2991.46036454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11441363
PAW double counting = 4886.32479676 -4824.85687427
entropy T*S EENTRO = 0.01537797
eigenvalues EBANDS = -612.14444399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81202949 eV
energy without entropy = -91.82740746 energy(sigma->0) = -91.81715548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3765933E+00 (-0.5403945E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0695333 magnetization
Broyden mixing:
rms(total) = 0.16307E+00 rms(broyden)= 0.16305E+00
rms(prec ) = 0.22198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1936 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3007.07996118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42081480
PAW double counting = 5655.91136339 -5594.45759854
entropy T*S EENTRO = 0.01399354
eigenvalues EBANDS = -597.43911314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43543619 eV
energy without entropy = -91.44942973 energy(sigma->0) = -91.44010070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8191058E-01 (-0.1323182E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0723085 magnetization
Broyden mixing:
rms(total) = 0.42273E-01 rms(broyden)= 0.42252E-01
rms(prec ) = 0.85137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
2.4459 1.0996 1.0996 1.6926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3022.80002843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42525548
PAW double counting = 5956.47101072 -5895.06997142
entropy T*S EENTRO = 0.01396375
eigenvalues EBANDS = -582.58882065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35352561 eV
energy without entropy = -91.36748936 energy(sigma->0) = -91.35818019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8282871E-02 (-0.4694989E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0611161 magnetization
Broyden mixing:
rms(total) = 0.30973E-01 rms(broyden)= 0.30961E-01
rms(prec ) = 0.53438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
2.4890 2.4890 0.9503 1.1664 1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3032.85310549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82172189
PAW double counting = 5970.05949574 -5908.67463095
entropy T*S EENTRO = 0.01430657
eigenvalues EBANDS = -572.90809544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34524274 eV
energy without entropy = -91.35954930 energy(sigma->0) = -91.35001159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4774240E-02 (-0.1470380E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0692926 magnetization
Broyden mixing:
rms(total) = 0.15014E-01 rms(broyden)= 0.15005E-01
rms(prec ) = 0.30117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6739
2.8427 1.9789 1.9789 0.9392 1.1518 1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3033.79883961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71427150
PAW double counting = 5887.41268945 -5825.97773640
entropy T*S EENTRO = 0.01421695
eigenvalues EBANDS = -571.90968381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35001698 eV
energy without entropy = -91.36423393 energy(sigma->0) = -91.35475596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2894619E-02 (-0.2995723E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0695817 magnetization
Broyden mixing:
rms(total) = 0.11877E-01 rms(broyden)= 0.11877E-01
rms(prec ) = 0.19717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8285
3.8211 2.5607 2.0867 0.9418 1.0585 1.1653 1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3036.88410319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81863747
PAW double counting = 5906.23343840 -5844.79662812
entropy T*S EENTRO = 0.01421213
eigenvalues EBANDS = -568.93353323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35291159 eV
energy without entropy = -91.36712373 energy(sigma->0) = -91.35764897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3941326E-02 (-0.2939555E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0652730 magnetization
Broyden mixing:
rms(total) = 0.58669E-02 rms(broyden)= 0.58605E-02
rms(prec ) = 0.95809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
4.8119 2.5948 2.1913 1.5841 1.1403 1.1403 0.9662 0.9662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3038.81138838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85057964
PAW double counting = 5912.96172229 -5851.53021818
entropy T*S EENTRO = 0.01428245
eigenvalues EBANDS = -567.03689569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35685292 eV
energy without entropy = -91.37113538 energy(sigma->0) = -91.36161374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3069067E-02 (-0.6203796E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0664349 magnetization
Broyden mixing:
rms(total) = 0.27438E-02 rms(broyden)= 0.27428E-02
rms(prec ) = 0.46821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0274
5.9123 2.7668 2.4236 1.7319 0.9419 1.1012 1.1012 1.1338 1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3039.04306391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83943429
PAW double counting = 5912.81517651 -5851.38100408
entropy T*S EENTRO = 0.01427186
eigenvalues EBANDS = -566.79980160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35992199 eV
energy without entropy = -91.37419385 energy(sigma->0) = -91.36467927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1910392E-02 (-0.1914797E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0664852 magnetization
Broyden mixing:
rms(total) = 0.16586E-02 rms(broyden)= 0.16584E-02
rms(prec ) = 0.27058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0748
6.5967 2.9626 2.4433 2.1491 1.1371 1.1371 1.3009 0.9414 1.0398 1.0398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3039.23955643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84205025
PAW double counting = 5911.74065379 -5850.30800914
entropy T*S EENTRO = 0.01427160
eigenvalues EBANDS = -566.60630741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36183238 eV
energy without entropy = -91.37610398 energy(sigma->0) = -91.36658958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8729334E-03 (-0.1368672E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0671872 magnetization
Broyden mixing:
rms(total) = 0.16881E-02 rms(broyden)= 0.16874E-02
rms(prec ) = 0.22073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0753
6.9631 3.3418 2.5379 2.0262 0.9440 0.9440 1.2293 1.2081 1.2081 1.2127
1.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3039.08541175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83065322
PAW double counting = 5906.94809780 -5845.51330717
entropy T*S EENTRO = 0.01426315
eigenvalues EBANDS = -566.75206550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36270531 eV
energy without entropy = -91.37696846 energy(sigma->0) = -91.36745970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2469785E-03 (-0.2706035E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0670009 magnetization
Broyden mixing:
rms(total) = 0.88560E-03 rms(broyden)= 0.88540E-03
rms(prec ) = 0.11890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1454
7.4492 4.0680 2.6704 2.3928 1.8211 1.1575 1.1575 0.9335 0.9824 0.9824
1.0652 1.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3039.11249826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83287729
PAW double counting = 5909.47078584 -5848.03664212
entropy T*S EENTRO = 0.01426941
eigenvalues EBANDS = -566.72680940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36295229 eV
energy without entropy = -91.37722170 energy(sigma->0) = -91.36770876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.1677674E-03 (-0.2549750E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0667954 magnetization
Broyden mixing:
rms(total) = 0.42570E-03 rms(broyden)= 0.42544E-03
rms(prec ) = 0.56816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0827
7.5498 4.2493 2.6208 2.4571 1.8251 1.0745 1.0745 1.1394 1.1394 1.0813
0.9832 0.9655 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3039.10119704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83279631
PAW double counting = 5909.55313608 -5848.11912554
entropy T*S EENTRO = 0.01427135
eigenvalues EBANDS = -566.73806618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36312006 eV
energy without entropy = -91.37739141 energy(sigma->0) = -91.36787718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2758393E-04 (-0.5476641E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0667115 magnetization
Broyden mixing:
rms(total) = 0.23209E-03 rms(broyden)= 0.23176E-03
rms(prec ) = 0.33966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0982
7.7591 4.4907 2.6153 2.6153 1.8005 1.8005 1.1460 1.1460 1.0929 1.0929
0.9382 0.9382 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3039.10341528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83288189
PAW double counting = 5909.56967700 -5848.13582486
entropy T*S EENTRO = 0.01426857
eigenvalues EBANDS = -566.73579991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36314764 eV
energy without entropy = -91.37741621 energy(sigma->0) = -91.36790383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3362899E-04 (-0.4639874E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0667226 magnetization
Broyden mixing:
rms(total) = 0.30300E-03 rms(broyden)= 0.30295E-03
rms(prec ) = 0.38456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0826
7.8952 4.8644 2.9399 2.6140 2.0864 1.8970 0.9358 0.9358 1.1353 1.1353
1.0773 1.0773 0.9377 0.9377 0.7704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3039.10584471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83307022
PAW double counting = 5909.78101860 -5848.34729986
entropy T*S EENTRO = 0.01426836
eigenvalues EBANDS = -566.73345882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36318127 eV
energy without entropy = -91.37744963 energy(sigma->0) = -91.36793739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4595180E-05 (-0.8250997E-07)
number of electron 49.9999970 magnetization
augmentation part 2.0667226 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.55991375
-Hartree energ DENC = -3039.10618071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83316275
PAW double counting = 5909.91332877 -5848.47962876
entropy T*S EENTRO = 0.01426903
eigenvalues EBANDS = -566.73320189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36318587 eV
energy without entropy = -91.37745490 energy(sigma->0) = -91.36794221
--------------------------------------------------------------------------------------------------------
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 -79.6835 2 -79.7251 3 -79.7284 4 -79.7246 5 -93.1331
6 -93.1443 7 -93.1569 8 -93.1626 9 -39.6689 10 -39.6447
11 -39.6786 12 -39.6301 13 -39.7154 14 -39.6937 15 -40.4375
16 -39.6942 17 -39.6651 18 -40.4376
E-fermi : -5.7008 XC(G=0): -2.6025 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3210 2.00000
2 -23.7966 2.00000
3 -23.7865 2.00000
4 -23.2395 2.00000
5 -14.3244 2.00000
6 -13.1240 2.00000
7 -13.0367 2.00000
8 -11.0887 2.00000
9 -10.2681 2.00000
10 -9.6295 2.00000
11 -9.3148 2.00000
12 -9.2077 2.00000
13 -9.1323 2.00000
14 -9.0852 2.00000
15 -8.7786 2.00000
16 -8.5649 2.00000
17 -8.1790 2.00000
18 -7.6421 2.00000
19 -7.5408 2.00000
20 -7.1912 2.00000
21 -7.0322 2.00000
22 -6.8459 2.00000
23 -6.1919 2.00282
24 -6.1678 2.00469
25 -5.8632 1.98590
26 0.1579 0.00000
27 0.3949 0.00000
28 0.5314 0.00000
29 0.5807 0.00000
30 0.7548 0.00000
31 1.3050 0.00000
32 1.4242 0.00000
33 1.4887 0.00000
34 1.5889 0.00000
35 1.7925 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3215 2.00000
2 -23.7970 2.00000
3 -23.7869 2.00000
4 -23.2401 2.00000
5 -14.3246 2.00000
6 -13.1242 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.041 -0.019 0.002 0.051 0.024 -0.002
-16.761 20.567 0.052 0.024 -0.002 -0.065 -0.031 0.003
-0.041 0.052 -10.245 0.011 -0.035 12.655 -0.015 0.047
-0.019 0.024 0.011 -10.250 0.064 -0.015 12.662 -0.085
0.002 -0.002 -0.035 0.064 -10.346 0.047 -0.085 12.790
0.051 -0.065 12.655 -0.015 0.047 -15.551 0.020 -0.063
0.024 -0.031 -0.015 12.662 -0.085 0.020 -15.560 0.115
-0.002 0.003 0.047 -0.085 12.790 -0.063 0.115 -15.732
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.143 0.065 -0.007 0.058 0.026 -0.003
0.575 0.140 0.132 0.062 -0.007 0.026 0.012 -0.001
0.143 0.132 2.261 -0.026 0.070 0.276 -0.016 0.048
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-0.003 -0.001 0.048 -0.087 0.416 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 151.67708 1276.14961 -356.26882 -51.04184 -38.16891 -718.67061
Hartree 843.85572 1709.82871 485.41241 -41.58698 -25.58562 -465.08935
E(xc) -204.57989 -203.92484 -204.93840 0.04179 -0.06487 -0.63065
Local -1573.79285 -3540.68556 -721.72965 94.50235 61.16121 1159.34066
n-local 14.75645 13.43992 15.46822 -0.27772 0.14720 0.81754
augment 7.63695 6.97846 8.06571 0.00692 0.04975 0.77227
Kinetic 749.82815 728.07813 763.42088 -1.64097 2.48727 23.35211
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0853321 -2.6025197 -3.0366047 0.0035529 0.0260210 -0.1080142
in kB -4.9432491 -4.1696981 -4.8651792 0.0056924 0.0416903 -0.1730579
external PRESSURE = -4.6593755 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.186E+03 0.575E+02 0.352E+02 -.203E+03 -.653E+02 -.824E+00 0.166E+02 0.782E+01 -.196E-04 0.170E-03 0.216E-03
-.134E+03 -.431E+02 0.144E+03 0.139E+03 0.445E+02 -.159E+03 -.436E+01 -.141E+01 0.142E+02 0.275E-03 0.211E-03 -.553E-03
0.857E+02 0.518E+02 -.181E+03 -.832E+02 -.564E+02 0.199E+03 -.254E+01 0.460E+01 -.172E+02 -.387E-04 -.955E-04 0.766E-03
0.942E+02 -.161E+03 0.261E+02 -.107E+03 0.171E+03 -.355E+02 0.132E+02 -.106E+02 0.926E+01 0.321E-03 -.108E-04 0.327E-03
0.114E+03 0.139E+03 -.228E+02 -.117E+03 -.141E+03 0.228E+02 0.259E+01 0.222E+01 -.526E-01 -.414E-03 0.705E-03 0.850E-03
-.166E+03 0.816E+02 0.435E+02 0.169E+03 -.829E+02 -.435E+02 -.319E+01 0.137E+01 -.430E-02 0.148E-03 0.116E-02 -.368E-03
0.106E+03 -.909E+02 -.133E+03 -.107E+03 0.927E+02 0.135E+03 0.149E+01 -.185E+01 -.229E+01 0.628E-04 -.937E-03 0.444E-03
-.785E+02 -.153E+03 0.637E+02 0.801E+02 0.156E+03 -.644E+02 -.169E+01 -.293E+01 0.817E+00 0.581E-03 -.778E-03 -.398E-03
0.928E+01 0.397E+02 -.332E+02 -.925E+01 -.422E+02 0.353E+02 -.176E-01 0.244E+01 -.209E+01 -.401E-04 -.611E-06 0.600E-04
0.450E+02 0.161E+02 0.265E+02 -.474E+02 -.163E+02 -.285E+02 0.242E+01 0.189E+00 0.203E+01 -.248E-04 0.233E-04 0.508E-04
-.284E+02 0.245E+02 0.410E+02 0.295E+02 -.258E+02 -.437E+02 -.109E+01 0.136E+01 0.270E+01 0.206E-04 0.362E-04 -.656E-04
-.452E+02 0.104E+02 -.278E+02 0.473E+02 -.105E+02 0.300E+02 -.212E+01 0.102E+00 -.231E+01 0.216E-04 0.660E-04 0.202E-04
0.505E+02 -.165E+02 -.103E+02 -.536E+02 0.172E+02 0.101E+02 0.313E+01 -.642E+00 0.170E+00 0.714E-05 -.512E-04 0.871E-04
-.736E+01 -.234E+02 -.490E+02 0.868E+01 0.246E+02 0.518E+02 -.132E+01 -.115E+01 -.268E+01 0.339E-05 -.306E-04 0.397E-04
-.251E+00 -.136E+02 0.156E+02 0.290E+01 0.179E+02 -.173E+02 -.255E+01 -.412E+01 0.163E+01 0.275E-04 -.384E-04 0.284E-04
0.125E+01 -.304E+02 0.445E+02 -.193E+01 0.320E+02 -.473E+02 0.675E+00 -.152E+01 0.277E+01 0.561E-04 -.736E-05 -.486E-04
-.384E+02 -.334E+02 -.180E+02 0.405E+02 0.350E+02 0.197E+02 -.213E+01 -.155E+01 -.172E+01 -.228E-04 -.274E-04 -.195E-04
0.228E+02 0.901E+01 0.795E+00 -.254E+02 -.133E+02 0.878E+00 0.256E+01 0.416E+01 -.161E+01 0.649E-04 0.309E-04 0.181E-04
-----------------------------------------------------------------------------------------------
-.420E+01 -.723E+01 -.114E+02 -.213E-13 -.115E-12 -.934E-13 0.419E+01 0.724E+01 0.114E+02 0.103E-02 0.427E-03 0.145E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72611 2.10263 4.95647 -0.025115 -0.034833 0.009220
5.71023 4.48629 4.14843 0.046129 0.002614 -0.045178
3.23101 3.53639 6.69371 -0.024685 0.077555 0.080401
3.72223 5.84313 5.37504 0.070372 0.057649 -0.084068
3.33412 2.14476 5.83033 0.026648 -0.043598 -0.051166
6.06850 2.92065 4.48184 0.011076 0.014674 0.012529
3.00269 5.16468 6.68641 0.005035 -0.070165 0.009370
5.12527 5.97180 4.51860 -0.058894 -0.018927 0.067724
3.34177 1.01616 6.79575 0.008220 0.004178 -0.009036
2.19194 2.05900 4.87838 -0.008659 -0.013308 0.006302
6.57619 2.29169 3.23519 -0.017189 -0.001641 0.023820
7.07656 2.87502 5.58013 -0.001611 0.003202 -0.021900
1.54974 5.46347 6.60650 -0.016882 0.013228 -0.017766
3.61448 5.70054 7.92955 0.008379 0.010130 0.034414
3.12411 9.18767 4.38837 0.098154 0.169390 -0.081417
4.81674 6.67249 3.24742 -0.002806 0.006630 0.014635
6.13602 6.70365 5.33565 -0.020630 -0.012120 -0.012926
2.75316 8.58517 4.62281 -0.097542 -0.164655 0.065041
-----------------------------------------------------------------------------------
total drift: -0.005720 0.009549 0.007462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3631858673 eV
energy without entropy= -91.3774548956 energy(sigma->0) = -91.36794221
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.233 2.982 0.004 4.219
3 1.235 2.976 0.005 4.216
4 1.236 2.972 0.005 4.213
5 0.672 0.956 0.307 1.936
6 0.671 0.955 0.308 1.934
7 0.673 0.958 0.307 1.937
8 0.672 0.954 0.306 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.74 1.25 26.14
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 153.480
User time (sec): 152.725
System time (sec): 0.756
Elapsed time (sec): 153.921
Maximum memory used (kb): 888276.
Average memory used (kb): N/A
Minor page faults: 152689
Major page faults: 0
Voluntary context switches: 3986