./iterations/neb0_image09_iter279_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 09:31:37
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 0.211 0.495- 6 1.64 5 1.64
2 0.571 0.450 0.411- 8 1.64 6 1.64
3 0.323 0.351 0.672- 5 1.64 7 1.65
4 0.374 0.582 0.540- 8 1.64 7 1.65
5 0.333 0.214 0.582- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.607 0.293 0.447- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.515 0.671- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.099 0.676- 5 1.48
10 0.219 0.209 0.487- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.290 0.557- 6 1.49
13 0.156 0.546 0.660- 7 1.49
14 0.361 0.568 0.795- 7 1.49
15 0.313 0.919 0.438- 18 0.75
16 0.478 0.670 0.328- 8 1.48
17 0.615 0.669 0.533- 8 1.49
18 0.276 0.859 0.463- 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)
0.472794990 0.211179440 0.494913630
0.571268980 0.449683330 0.410784470
0.322574080 0.351493140 0.672251890
0.373795160 0.582492140 0.539734570
0.333385200 0.214499990 0.582092720
0.606813590 0.293339730 0.447295820
0.300413560 0.514595900 0.670520820
0.512407420 0.596926990 0.452348070
0.334056000 0.099442070 0.675951670
0.218987930 0.208698490 0.486578620
0.658263090 0.229182790 0.324019280
0.707147270 0.290042830 0.557302650
0.155579410 0.545757570 0.660224670
0.360679840 0.567850920 0.795368230
0.313029770 0.919089270 0.437615370
0.478279790 0.670121640 0.328268310
0.614992150 0.668765200 0.533051170
0.275617990 0.859356470 0.462735720
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)
0.47279499 0.21117944 0.49491363
0.57126898 0.44968333 0.41078447
0.32257408 0.35149314 0.67225189
0.37379516 0.58249214 0.53973457
0.33338520 0.21449999 0.58209272
0.60681359 0.29333973 0.44729582
0.30041356 0.51459590 0.67052082
0.51240742 0.59692699 0.45234807
0.33405600 0.09944207 0.67595167
0.21898793 0.20869849 0.48657862
0.65826309 0.22918279 0.32401928
0.70714727 0.29004283 0.55730265
0.15557941 0.54575757 0.66022467
0.36067984 0.56785092 0.79536823
0.31302977 0.91908927 0.43761537
0.47827979 0.67012164 0.32826831
0.61499215 0.66876520 0.53305117
0.27561799 0.85935647 0.46273572
position of ions in cartesian coordinates (Angst):
4.72794990 2.11179440 4.94913630
5.71268980 4.49683330 4.10784470
3.22574080 3.51493140 6.72251890
3.73795160 5.82492140 5.39734570
3.33385200 2.14499990 5.82092720
6.06813590 2.93339730 4.47295820
3.00413560 5.14595900 6.70520820
5.12407420 5.96926990 4.52348070
3.34056000 0.99442070 6.75951670
2.18987930 2.08698490 4.86578620
6.58263090 2.29182790 3.24019280
7.07147270 2.90042830 5.57302650
1.55579410 5.45757570 6.60224670
3.60679840 5.67850920 7.95368230
3.13029770 9.19089270 4.37615370
4.78279790 6.70121640 3.28268310
6.14992150 6.68765200 5.33051170
2.75617990 8.59356470 4.62735720
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4057 (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) : 0.3740300E+03 (-0.1428176E+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 = 1066.14693047
-Hartree energ DENC = -2857.47221443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04814189
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02035038
eigenvalues EBANDS = -267.43805778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.02996852 eV
energy without entropy = 374.00961814 energy(sigma->0) = 374.02318506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707542E+03 (-0.3580929E+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 = 1066.14693047
-Hartree energ DENC = -2857.47221443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04814189
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145733
eigenvalues EBANDS = -638.17335390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.27577934 eV
energy without entropy = 3.27432201 energy(sigma->0) = 3.27529357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1000357E+03 (-0.9971007E+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 = 1066.14693047
-Hartree energ DENC = -2857.47221443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04814189
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01406046
eigenvalues EBANDS = -738.22162775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75989138 eV
energy without entropy = -96.77395183 energy(sigma->0) = -96.76457820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4530091E+01 (-0.4519366E+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 = 1066.14693047
-Hartree energ DENC = -2857.47221443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04814189
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01718131
eigenvalues EBANDS = -742.75483978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28998256 eV
energy without entropy = -101.30716387 energy(sigma->0) = -101.29570966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8872878E-01 (-0.8869149E-01)
number of electron 50.0000113 magnetization
augmentation part 2.7027996 magnetization
Broyden mixing:
rms(total) = 0.22717E+01 rms(broyden)= 0.22708E+01
rms(prec ) = 0.27756E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -2857.47221443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04814189
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01685562
eigenvalues EBANDS = -742.84324288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37871134 eV
energy without entropy = -101.39556696 energy(sigma->0) = -101.38432988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8690717E+01 (-0.3098851E+01)
number of electron 50.0000094 magnetization
augmentation part 2.1335528 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11906E+01
rms(prec ) = 0.13237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -2959.56424761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90068891
PAW double counting = 3157.09035404 -3095.48658909
entropy T*S EENTRO = 0.01738537
eigenvalues EBANDS = -637.42766773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68799443 eV
energy without entropy = -92.70537980 energy(sigma->0) = -92.69378955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8752946E+00 (-0.1716877E+00)
number of electron 50.0000093 magnetization
augmentation part 2.0479727 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47953E+00
rms(prec ) = 0.58331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1131 1.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -2985.91162053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08906649
PAW double counting = 4873.62432434 -4812.14653544
entropy T*S EENTRO = 0.01515701
eigenvalues EBANDS = -612.26517333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81269979 eV
energy without entropy = -91.82785680 energy(sigma->0) = -91.81775212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3770072E+00 (-0.5479070E-01)
number of electron 50.0000094 magnetization
augmentation part 2.0664168 magnetization
Broyden mixing:
rms(total) = 0.16196E+00 rms(broyden)= 0.16194E+00
rms(prec ) = 0.22070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1919 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3001.55916593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40171492
PAW double counting = 5646.68687127 -5585.22264236
entropy T*S EENTRO = 0.01383014
eigenvalues EBANDS = -597.53838230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43569261 eV
energy without entropy = -91.44952274 energy(sigma->0) = -91.44030265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8060691E-01 (-0.1312093E-01)
number of electron 50.0000093 magnetization
augmentation part 2.0688125 magnetization
Broyden mixing:
rms(total) = 0.42244E-01 rms(broyden)= 0.42224E-01
rms(prec ) = 0.84931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
2.4387 1.0976 1.0976 1.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3017.21433910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40308484
PAW double counting = 5944.47036156 -5883.05895306
entropy T*S EENTRO = 0.01381187
eigenvalues EBANDS = -582.75113346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35508569 eV
energy without entropy = -91.36889756 energy(sigma->0) = -91.35968965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8283829E-02 (-0.4533736E-02)
number of electron 50.0000093 magnetization
augmentation part 2.0579544 magnetization
Broyden mixing:
rms(total) = 0.30421E-01 rms(broyden)= 0.30409E-01
rms(prec ) = 0.53027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
2.4870 2.4870 0.9479 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3027.12893716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79459107
PAW double counting = 5957.69348453 -5896.29762459
entropy T*S EENTRO = 0.01413872
eigenvalues EBANDS = -573.20453609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34680186 eV
energy without entropy = -91.36094058 energy(sigma->0) = -91.35151477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4682147E-02 (-0.1340607E-02)
number of electron 50.0000093 magnetization
augmentation part 2.0655918 magnetization
Broyden mixing:
rms(total) = 0.14410E-01 rms(broyden)= 0.14402E-01
rms(prec ) = 0.29651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6724
2.8265 1.9819 1.9819 0.9408 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3028.22382240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69547341
PAW double counting = 5876.82106829 -5815.37731039
entropy T*S EENTRO = 0.01407581
eigenvalues EBANDS = -572.06305038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35148401 eV
energy without entropy = -91.36555981 energy(sigma->0) = -91.35617594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3030681E-02 (-0.2908302E-03)
number of electron 50.0000093 magnetization
augmentation part 2.0660369 magnetization
Broyden mixing:
rms(total) = 0.11560E-01 rms(broyden)= 0.11560E-01
rms(prec ) = 0.19418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8046
3.7061 2.5356 2.0964 1.1589 1.1589 0.9469 1.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3031.25277407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79649327
PAW double counting = 5894.86966872 -5833.42307318
entropy T*S EENTRO = 0.01406511
eigenvalues EBANDS = -569.14097620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35451469 eV
energy without entropy = -91.36857980 energy(sigma->0) = -91.35920306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3706804E-02 (-0.2259719E-03)
number of electron 50.0000093 magnetization
augmentation part 2.0624504 magnetization
Broyden mixing:
rms(total) = 0.47478E-02 rms(broyden)= 0.47422E-02
rms(prec ) = 0.87794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9025
4.6385 2.5783 2.1748 1.5822 1.1473 1.1473 0.9760 0.9760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3033.05693205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82373058
PAW double counting = 5899.60641875 -5838.16371478
entropy T*S EENTRO = 0.01412854
eigenvalues EBANDS = -567.36393419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35822149 eV
energy without entropy = -91.37235003 energy(sigma->0) = -91.36293100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3251135E-02 (-0.5610470E-04)
number of electron 50.0000093 magnetization
augmentation part 2.0631645 magnetization
Broyden mixing:
rms(total) = 0.26662E-02 rms(broyden)= 0.26649E-02
rms(prec ) = 0.46897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9695
5.7321 2.7180 2.3219 1.7113 0.9301 1.0574 1.0574 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3033.41986262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81674962
PAW double counting = 5900.64433267 -5839.20019456
entropy T*S EENTRO = 0.01413632
eigenvalues EBANDS = -566.99871572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36147263 eV
energy without entropy = -91.37560894 energy(sigma->0) = -91.36618473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1485390E-02 (-0.1197952E-04)
number of electron 50.0000093 magnetization
augmentation part 2.0628903 magnetization
Broyden mixing:
rms(total) = 0.23191E-02 rms(broyden)= 0.23189E-02
rms(prec ) = 0.35206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0203
6.2968 2.7798 2.1898 2.1898 1.1630 1.1630 0.9548 0.9548 1.2554 1.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3033.59176581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82024387
PAW double counting = 5901.35536839 -5839.91284919
entropy T*S EENTRO = 0.01413381
eigenvalues EBANDS = -566.83017075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36295802 eV
energy without entropy = -91.37709182 energy(sigma->0) = -91.36766929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1210701E-02 (-0.2344850E-04)
number of electron 50.0000093 magnetization
augmentation part 2.0637036 magnetization
Broyden mixing:
rms(total) = 0.16956E-02 rms(broyden)= 0.16940E-02
rms(prec ) = 0.23168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0103
6.8523 3.2230 2.5451 2.0234 1.2386 1.1575 1.1575 0.9244 0.9244 1.0336
1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3033.45513348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80863707
PAW double counting = 5895.53730996 -5834.09248446
entropy T*S EENTRO = 0.01411866
eigenvalues EBANDS = -566.95869814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36416872 eV
energy without entropy = -91.37828737 energy(sigma->0) = -91.36887494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1682098E-03 (-0.2001509E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0636822 magnetization
Broyden mixing:
rms(total) = 0.12647E-02 rms(broyden)= 0.12647E-02
rms(prec ) = 0.16739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0448
7.1610 3.4787 2.5984 2.0923 1.6349 1.2719 1.2719 1.1456 1.1456 0.9460
0.9460 0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3033.48559608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81007416
PAW double counting = 5897.09560538 -5835.65132688
entropy T*S EENTRO = 0.01412516
eigenvalues EBANDS = -566.92930034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36433693 eV
energy without entropy = -91.37846209 energy(sigma->0) = -91.36904532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2470860E-03 (-0.8010394E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0633996 magnetization
Broyden mixing:
rms(total) = 0.11900E-02 rms(broyden)= 0.11889E-02
rms(prec ) = 0.15379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0422
7.3720 4.1408 2.5550 2.4780 1.8235 1.1424 1.1424 1.0632 1.0632 0.9274
0.9274 0.9563 0.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3033.47349540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81011270
PAW double counting = 5897.71042443 -5836.26641108
entropy T*S EENTRO = 0.01413493
eigenvalues EBANDS = -566.94143125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36458401 eV
energy without entropy = -91.37871894 energy(sigma->0) = -91.36929566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5107079E-04 (-0.1118362E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0634344 magnetization
Broyden mixing:
rms(total) = 0.56012E-03 rms(broyden)= 0.56005E-03
rms(prec ) = 0.71327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0381
7.6388 4.3494 2.6663 2.4751 1.8980 1.0421 1.0421 1.1699 1.1699 1.0938
1.0938 0.9451 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3033.45249871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80914636
PAW double counting = 5897.36087822 -5835.91670686
entropy T*S EENTRO = 0.01412926
eigenvalues EBANDS = -566.96166502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36463509 eV
energy without entropy = -91.37876435 energy(sigma->0) = -91.36934484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3347479E-04 (-0.1780286E-05)
number of electron 50.0000093 magnetization
augmentation part 2.0633247 magnetization
Broyden mixing:
rms(total) = 0.32694E-03 rms(broyden)= 0.32612E-03
rms(prec ) = 0.42672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0025
7.7254 4.5641 2.6853 2.5146 1.8289 0.9779 0.9779 1.3263 1.1742 1.1742
1.1774 1.1774 0.9379 0.9379 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3033.46550519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81008416
PAW double counting = 5897.93417350 -5836.49022789
entropy T*S EENTRO = 0.01412705
eigenvalues EBANDS = -566.94940187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36466856 eV
energy without entropy = -91.37879561 energy(sigma->0) = -91.36937758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1698770E-04 (-0.4285695E-06)
number of electron 50.0000093 magnetization
augmentation part 2.0633410 magnetization
Broyden mixing:
rms(total) = 0.41637E-03 rms(broyden)= 0.41631E-03
rms(prec ) = 0.52876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0360
7.8947 4.9466 2.8023 2.8023 1.9737 1.9737 0.9764 0.9764 1.1952 1.1952
1.1513 1.1513 0.9134 0.9134 0.8552 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3033.46315189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80990294
PAW double counting = 5897.87407851 -5836.43011306
entropy T*S EENTRO = 0.01412630
eigenvalues EBANDS = -566.95161001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36468555 eV
energy without entropy = -91.37881185 energy(sigma->0) = -91.36939432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.5162624E-05 (-0.9986164E-07)
number of electron 50.0000093 magnetization
augmentation part 2.0633410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.14693047
-Hartree energ DENC = -3033.46183429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80984254
PAW double counting = 5897.90917771 -5836.46519431
entropy T*S EENTRO = 0.01412731
eigenvalues EBANDS = -566.95289132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36469071 eV
energy without entropy = -91.37881802 energy(sigma->0) = -91.36939981
--------------------------------------------------------------------------------------------------------
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 -79.7057 2 -79.7257 3 -79.7418 4 -79.7329 5 -93.1468
6 -93.1488 7 -93.1774 8 -93.1366 9 -39.6706 10 -39.6469
11 -39.6864 12 -39.6539 13 -39.7318 14 -39.7122 15 -40.4230
16 -39.6818 17 -39.6513 18 -40.4230
E-fermi : -5.7061 XC(G=0): -2.6027 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.8011 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
13.683 -16.766 -0.041 -0.019 0.002 0.051 0.024 -0.003
-16.766 20.573 0.052 0.024 -0.003 -0.065 -0.030 0.004
-0.041 0.052 -10.250 0.011 -0.036 12.662 -0.015 0.048
-0.019 0.024 0.011 -10.255 0.064 -0.015 12.668 -0.085
0.002 -0.003 -0.036 0.064 -10.351 0.048 -0.085 12.796
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0.024 -0.030 -0.015 12.668 -0.085 0.020 -15.569 0.114
-0.003 0.004 0.048 -0.085 12.796 -0.064 0.114 -15.741
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.142 0.065 -0.008 0.058 0.026 -0.003
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0.142 0.132 2.259 -0.027 0.071 0.276 -0.016 0.049
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-0.003 -0.002 0.049 -0.086 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 142.58806 1257.01083 -333.45405 -44.49614 -35.53570 -722.92064
Hartree 835.83231 1696.35178 501.27743 -37.23500 -23.74401 -467.59926
E(xc) -204.56327 -203.92205 -204.89254 0.05438 -0.06732 -0.64358
Local -1556.81166 -3508.94499 -759.58817 83.92146 56.72074 1165.67387
n-local 14.93491 13.65827 15.45599 -0.46180 0.14290 0.94960
augment 7.61417 6.95440 8.01236 0.01443 0.05166 0.77866
Kinetic 749.82997 728.49729 762.71207 -1.76781 2.62754 23.64602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0424509 -2.8614131 -2.9438561 0.0295114 0.1957983 -0.1153362
in kB -4.8745458 -4.5844911 -4.7165795 0.0472825 0.3137036 -0.1847891
external PRESSURE = -4.7252055 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.184E+03 0.575E+02 0.355E+02 -.201E+03 -.652E+02 -.958E+00 0.167E+02 0.778E+01 0.671E-05 0.106E-02 0.588E-03
-.132E+03 -.432E+02 0.150E+03 0.137E+03 0.446E+02 -.166E+03 -.462E+01 -.151E+01 0.157E+02 0.322E-03 0.203E-03 -.570E-03
0.849E+02 0.539E+02 -.183E+03 -.826E+02 -.590E+02 0.202E+03 -.227E+01 0.516E+01 -.182E+02 -.574E-04 -.847E-04 0.705E-03
0.920E+02 -.159E+03 0.213E+02 -.105E+03 0.169E+03 -.299E+02 0.129E+02 -.105E+02 0.874E+01 0.168E-03 -.607E-04 0.847E-04
0.114E+03 0.138E+03 -.199E+02 -.116E+03 -.140E+03 0.199E+02 0.259E+01 0.231E+01 -.429E-01 -.139E-02 0.751E-03 0.143E-02
-.165E+03 0.801E+02 0.418E+02 0.168E+03 -.816E+02 -.419E+02 -.339E+01 0.154E+01 0.594E-01 0.104E-02 0.190E-02 -.677E-03
0.105E+03 -.908E+02 -.131E+03 -.107E+03 0.926E+02 0.134E+03 0.163E+01 -.183E+01 -.244E+01 0.176E-03 -.741E-03 0.130E-03
-.775E+02 -.153E+03 0.617E+02 0.791E+02 0.156E+03 -.625E+02 -.156E+01 -.305E+01 0.794E+00 0.327E-03 -.916E-03 -.282E-03
0.932E+01 0.402E+02 -.323E+02 -.931E+01 -.427E+02 0.343E+02 -.179E-01 0.249E+01 -.203E+01 -.958E-04 -.602E-05 0.116E-03
0.450E+02 0.155E+02 0.268E+02 -.474E+02 -.157E+02 -.288E+02 0.241E+01 0.130E+00 0.202E+01 -.105E-03 0.382E-04 0.663E-04
-.287E+02 0.249E+02 0.407E+02 0.298E+02 -.263E+02 -.434E+02 -.112E+01 0.140E+01 0.269E+01 0.829E-04 0.823E-04 -.106E-03
-.452E+02 0.999E+01 -.279E+02 0.474E+02 -.101E+02 0.302E+02 -.213E+01 0.802E-01 -.233E+01 0.700E-04 0.113E-03 0.200E-04
0.504E+02 -.168E+02 -.968E+01 -.536E+02 0.175E+02 0.946E+01 0.312E+01 -.675E+00 0.225E+00 -.902E-05 -.416E-04 0.598E-04
-.716E+01 -.233E+02 -.490E+02 0.846E+01 0.245E+02 0.517E+02 -.130E+01 -.114E+01 -.269E+01 0.112E-04 -.242E-04 0.453E-04
-.307E+00 -.132E+02 0.160E+02 0.290E+01 0.173E+02 -.178E+02 -.254E+01 -.404E+01 0.172E+01 0.850E-06 -.502E-04 0.166E-04
0.218E+01 -.312E+02 0.438E+02 -.293E+01 0.329E+02 -.466E+02 0.759E+00 -.161E+01 0.272E+01 0.458E-04 -.305E-04 -.447E-04
-.387E+02 -.333E+02 -.179E+02 0.408E+02 0.348E+02 0.197E+02 -.218E+01 -.153E+01 -.170E+01 -.135E-04 -.507E-04 -.166E-04
0.227E+02 0.911E+01 0.268E+00 -.253E+02 -.133E+02 0.147E+01 0.255E+01 0.408E+01 -.170E+01 0.275E-04 -.861E-05 0.241E-04
-----------------------------------------------------------------------------------------------
-.392E+01 -.805E+01 -.113E+02 -.497E-13 -.355E-13 -.160E-13 0.390E+01 0.804E+01 0.114E+02 0.614E-03 0.213E-02 0.159E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72795 2.11179 4.94914 -0.040557 0.032357 0.025754
5.71269 4.49683 4.10784 0.021394 -0.114178 -0.000087
3.22574 3.51493 6.72252 0.000591 0.095811 0.007112
3.73795 5.82492 5.39735 -0.036844 -0.045846 0.075023
3.33385 2.14500 5.82093 -0.014433 -0.053093 -0.030578
6.06814 2.93340 4.47296 -0.017822 0.061738 -0.023389
3.00414 5.14596 6.70521 0.060078 -0.026795 -0.081707
5.12407 5.96927 4.52348 -0.001371 0.030468 0.046983
3.34056 0.99442 6.75952 -0.002146 0.005877 -0.007204
2.18988 2.08698 4.86579 0.024440 -0.013725 0.022077
6.58263 2.29183 3.24019 0.006065 -0.028477 -0.031897
7.07147 2.90043 5.57303 0.012163 0.020206 0.018820
1.55579 5.45758 6.60225 -0.027198 -0.003239 -0.000382
3.60680 5.67851 7.95368 0.006278 0.020297 0.035492
3.13030 9.19089 4.37615 0.048798 0.084585 -0.051206
4.78280 6.70122 3.28268 0.010872 0.013536 -0.060038
6.14992 6.68765 5.33051 -0.002285 0.001193 0.020584
2.75618 8.59356 4.62736 -0.048021 -0.080715 0.034642
-----------------------------------------------------------------------------------
total drift: -0.019381 -0.001971 0.008176
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3646907109 eV
energy without entropy= -91.3788180169 energy(sigma->0) = -91.36939981
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.234 2.978 0.005 4.217
3 1.236 2.973 0.005 4.214
4 1.236 2.973 0.005 4.214
5 0.672 0.955 0.306 1.933
6 0.671 0.955 0.307 1.933
7 0.673 0.955 0.304 1.932
8 0.672 0.958 0.308 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.087
User time (sec): 157.319
System time (sec): 0.768
Elapsed time (sec): 158.250
Maximum memory used (kb): 892352.
Average memory used (kb): N/A
Minor page faults: 113408
Major page faults: 0
Voluntary context switches: 2845