./iterations/neb0_image08_iter64_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:27:50
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 0.472 0.216 0.488- 5 1.64 6 1.65
2 0.556 0.458 0.402- 6 1.64 8 1.64
3 0.331 0.355 0.674- 7 1.64 5 1.65
4 0.366 0.587 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.675- 13 1.48 14 1.49 4 1.64 3 1.64
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.332 0.102 0.667- 5 1.48
10 0.217 0.225 0.486- 5 1.49
11 0.663 0.243 0.324- 6 1.48
12 0.697 0.318 0.558- 6 1.49
13 0.151 0.538 0.665- 7 1.48
14 0.355 0.574 0.799- 7 1.49
15 0.333 0.836 0.416- 18 0.75
16 0.474 0.683 0.332- 8 1.48
17 0.606 0.670 0.540- 8 1.49
18 0.319 0.818 0.487- 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)
0.471632830 0.216035700 0.487983950
0.556240630 0.458403370 0.401938810
0.331472010 0.355150110 0.674108870
0.366312120 0.586925940 0.544006060
0.334366470 0.221017710 0.577908910
0.601814050 0.306836720 0.443698950
0.297917150 0.515723390 0.674794880
0.503140630 0.604705570 0.453967460
0.331713640 0.102161330 0.666867350
0.217255610 0.224575700 0.485697430
0.662634920 0.243341820 0.324300820
0.696606460 0.318084200 0.557974320
0.151420230 0.537814130 0.665105970
0.355224850 0.573897110 0.798848840
0.333166780 0.836254530 0.415549090
0.474257810 0.683320300 0.332131010
0.605826730 0.670373190 0.539615690
0.319083210 0.817897140 0.486559580
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)
0.47163283 0.21603570 0.48798395
0.55624063 0.45840337 0.40193881
0.33147201 0.35515011 0.67410887
0.36631212 0.58692594 0.54400606
0.33436647 0.22101771 0.57790891
0.60181405 0.30683672 0.44369895
0.29791715 0.51572339 0.67479488
0.50314063 0.60470557 0.45396746
0.33171364 0.10216133 0.66686735
0.21725561 0.22457570 0.48569743
0.66263492 0.24334182 0.32430082
0.69660646 0.31808420 0.55797432
0.15142023 0.53781413 0.66510597
0.35522485 0.57389711 0.79884884
0.33316678 0.83625453 0.41554909
0.47425781 0.68332030 0.33213101
0.60582673 0.67037319 0.53961569
0.31908321 0.81789714 0.48655958
position of ions in cartesian coordinates (Angst):
4.71632830 2.16035700 4.87983950
5.56240630 4.58403370 4.01938810
3.31472010 3.55150110 6.74108870
3.66312120 5.86925940 5.44006060
3.34366470 2.21017710 5.77908910
6.01814050 3.06836720 4.43698950
2.97917150 5.15723390 6.74794880
5.03140630 6.04705570 4.53967460
3.31713640 1.02161330 6.66867350
2.17255610 2.24575700 4.85697430
6.62634920 2.43341820 3.24300820
6.96606460 3.18084200 5.57974320
1.51420230 5.37814130 6.65105970
3.55224850 5.73897110 7.98848840
3.33166780 8.36254530 4.15549090
4.74257810 6.83320300 3.32131010
6.05826730 6.70373190 5.39615690
3.19083210 8.17897140 4.86559580
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4062 (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) : 0.3765553E+03 (-0.1428352E+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 = 1104.70427922
-Hartree energ DENC = -2894.88793624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25897283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00647263
eigenvalues EBANDS = -266.25129192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.55531452 eV
energy without entropy = 376.54884189 energy(sigma->0) = 376.55315698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3726971E+03 (-0.3590298E+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 = 1104.70427922
-Hartree energ DENC = -2894.88793624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25897283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00498147
eigenvalues EBANDS = -638.94685283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.85826245 eV
energy without entropy = 3.85328098 energy(sigma->0) = 3.85660196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1006467E+03 (-0.1003171E+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 = 1104.70427922
-Hartree energ DENC = -2894.88793624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25897283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01534958
eigenvalues EBANDS = -739.60392694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.78844356 eV
energy without entropy = -96.80379314 energy(sigma->0) = -96.79356008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4343891E+01 (-0.4334068E+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 = 1104.70427922
-Hartree energ DENC = -2894.88793624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25897283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02031907
eigenvalues EBANDS = -743.95278748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13233460 eV
energy without entropy = -101.15265367 energy(sigma->0) = -101.13910762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8479783E-01 (-0.8476086E-01)
number of electron 49.9999874 magnetization
augmentation part 2.6982107 magnetization
Broyden mixing:
rms(total) = 0.22750E+01 rms(broyden)= 0.22742E+01
rms(prec ) = 0.27772E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -2894.88793624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25897283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01990160
eigenvalues EBANDS = -744.03716783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21713242 eV
energy without entropy = -101.23703402 energy(sigma->0) = -101.22376629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8643653E+01 (-0.3082714E+01)
number of electron 49.9999891 magnetization
augmentation part 2.1308377 magnetization
Broyden mixing:
rms(total) = 0.11929E+01 rms(broyden)= 0.11926E+01
rms(prec ) = 0.13257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
1.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -2996.89575153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06365776
PAW double counting = 3164.37907870 -3102.77139967
entropy T*S EENTRO = 0.01854826
eigenvalues EBANDS = -638.70704315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57347921 eV
energy without entropy = -92.59202747 energy(sigma->0) = -92.57966197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8751882E+00 (-0.1687940E+00)
number of electron 49.9999892 magnetization
augmentation part 2.0443357 magnetization
Broyden mixing:
rms(total) = 0.48132E+00 rms(broyden)= 0.48126E+00
rms(prec ) = 0.58604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.1112 1.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3023.69096904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24367641
PAW double counting = 4897.19285467 -4835.71413729
entropy T*S EENTRO = 0.01626488
eigenvalues EBANDS = -613.08541105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69829102 eV
energy without entropy = -91.71455589 energy(sigma->0) = -91.70371264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3810874E+00 (-0.5583787E-01)
number of electron 49.9999892 magnetization
augmentation part 2.0636049 magnetization
Broyden mixing:
rms(total) = 0.16274E+00 rms(broyden)= 0.16273E+00
rms(prec ) = 0.22280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.1900 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3039.59493205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54613220
PAW double counting = 5673.24850107 -5611.78165163
entropy T*S EENTRO = 0.01478420
eigenvalues EBANDS = -598.08946777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31720357 eV
energy without entropy = -91.33198777 energy(sigma->0) = -91.32213164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8414827E-01 (-0.1294811E-01)
number of electron 49.9999892 magnetization
augmentation part 2.0657399 magnetization
Broyden mixing:
rms(total) = 0.42695E-01 rms(broyden)= 0.42672E-01
rms(prec ) = 0.86994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
2.4736 1.0961 1.0961 1.7252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3055.50048288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54288282
PAW double counting = 5977.28885756 -5915.87583247
entropy T*S EENTRO = 0.01473834
eigenvalues EBANDS = -583.04264909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23305530 eV
energy without entropy = -91.24779365 energy(sigma->0) = -91.23796808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9612246E-02 (-0.4825943E-02)
number of electron 49.9999892 magnetization
augmentation part 2.0548112 magnetization
Broyden mixing:
rms(total) = 0.31161E-01 rms(broyden)= 0.31148E-01
rms(prec ) = 0.54140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
2.5102 2.5102 0.9481 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3065.98064667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95234395
PAW double counting = 5992.09990195 -5930.70231613
entropy T*S EENTRO = 0.01509347
eigenvalues EBANDS = -572.94725004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22344306 eV
energy without entropy = -91.23853653 energy(sigma->0) = -91.22847421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4995618E-02 (-0.1530124E-02)
number of electron 49.9999892 magnetization
augmentation part 2.0630313 magnetization
Broyden mixing:
rms(total) = 0.16844E-01 rms(broyden)= 0.16836E-01
rms(prec ) = 0.31298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6840
2.8362 2.0204 2.0204 0.9374 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3067.05347680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83497421
PAW double counting = 5896.87262209 -5835.42370839
entropy T*S EENTRO = 0.01502246
eigenvalues EBANDS = -571.81330265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22843868 eV
energy without entropy = -91.24346113 energy(sigma->0) = -91.23344616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2829155E-02 (-0.3313952E-03)
number of electron 49.9999892 magnetization
augmentation part 2.0637395 magnetization
Broyden mixing:
rms(total) = 0.13600E-01 rms(broyden)= 0.13599E-01
rms(prec ) = 0.21333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8066
3.7224 2.6091 1.9791 0.9652 1.0629 1.1536 1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3070.05880831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93722731
PAW double counting = 5921.33128679 -5859.87970721
entropy T*S EENTRO = 0.01497967
eigenvalues EBANDS = -568.91567651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23126783 eV
energy without entropy = -91.24624750 energy(sigma->0) = -91.23626106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3960034E-02 (-0.2658801E-03)
number of electron 49.9999892 magnetization
augmentation part 2.0594519 magnetization
Broyden mixing:
rms(total) = 0.51963E-02 rms(broyden)= 0.51890E-02
rms(prec ) = 0.92780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8471
4.4235 2.5395 2.1999 1.3563 0.9870 0.9870 1.1417 1.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3071.85216257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96679119
PAW double counting = 5928.75748140 -5867.31127810
entropy T*S EENTRO = 0.01505335
eigenvalues EBANDS = -567.15054356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23522787 eV
energy without entropy = -91.25028121 energy(sigma->0) = -91.24024565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2946859E-02 (-0.4953272E-04)
number of electron 49.9999892 magnetization
augmentation part 2.0594820 magnetization
Broyden mixing:
rms(total) = 0.39981E-02 rms(broyden)= 0.39972E-02
rms(prec ) = 0.61311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9885
5.7965 2.7318 2.4420 1.6769 0.9171 1.0756 1.0756 1.0906 1.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3072.38895805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97335487
PAW double counting = 5933.97396240 -5872.52764246
entropy T*S EENTRO = 0.01507389
eigenvalues EBANDS = -566.62339578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23817472 eV
energy without entropy = -91.25324862 energy(sigma->0) = -91.24319935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.2210494E-02 (-0.1900216E-04)
number of electron 49.9999892 magnetization
augmentation part 2.0594612 magnetization
Broyden mixing:
rms(total) = 0.31803E-02 rms(broyden)= 0.31802E-02
rms(prec ) = 0.43617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0283
6.4144 2.8114 2.3277 2.1425 1.1677 1.1677 0.9539 0.9740 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3072.59690595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97418359
PAW double counting = 5933.24796541 -5871.80311110
entropy T*S EENTRO = 0.01506498
eigenvalues EBANDS = -566.41701256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24038522 eV
energy without entropy = -91.25545020 energy(sigma->0) = -91.24540688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1140424E-02 (-0.3671652E-04)
number of electron 49.9999892 magnetization
augmentation part 2.0610010 magnetization
Broyden mixing:
rms(total) = 0.25354E-02 rms(broyden)= 0.25332E-02
rms(prec ) = 0.32500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0048
6.8095 3.1335 2.5271 2.0287 1.1292 1.1292 0.9265 0.9265 1.1370 1.1528
1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3072.33788024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95560535
PAW double counting = 5923.72390403 -5862.27547743
entropy T*S EENTRO = 0.01503546
eigenvalues EBANDS = -566.66214323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24152564 eV
energy without entropy = -91.25656110 energy(sigma->0) = -91.24653746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2123334E-03 (-0.3782466E-05)
number of electron 49.9999892 magnetization
augmentation part 2.0607267 magnetization
Broyden mixing:
rms(total) = 0.14979E-02 rms(broyden)= 0.14977E-02
rms(prec ) = 0.19158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0749
7.2227 3.6542 2.6321 2.1997 1.7430 1.2544 1.2544 1.1437 1.1437 0.9211
0.9211 0.8084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3072.39624813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95888596
PAW double counting = 5926.39935121 -5864.95204750
entropy T*S EENTRO = 0.01505533
eigenvalues EBANDS = -566.60616526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24173798 eV
energy without entropy = -91.25679330 energy(sigma->0) = -91.24675642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2591730E-03 (-0.7196155E-05)
number of electron 49.9999892 magnetization
augmentation part 2.0602721 magnetization
Broyden mixing:
rms(total) = 0.97150E-03 rms(broyden)= 0.97068E-03
rms(prec ) = 0.12464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0354
7.4092 4.1559 2.5886 2.4359 1.8314 1.1305 1.1305 1.0516 1.0516 0.9302
0.9302 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3072.39581828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95963919
PAW double counting = 5927.69903648 -5866.25213764
entropy T*S EENTRO = 0.01506511
eigenvalues EBANDS = -566.60721242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24199715 eV
energy without entropy = -91.25706226 energy(sigma->0) = -91.24701885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3316246E-04 (-0.7249224E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0603164 magnetization
Broyden mixing:
rms(total) = 0.45709E-03 rms(broyden)= 0.45694E-03
rms(prec ) = 0.58121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0162
7.5727 4.2118 2.6228 2.4605 1.8904 1.1202 1.1202 1.1444 1.1444 1.0503
1.0503 0.9335 0.9525 0.9525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3072.37394016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95859111
PAW double counting = 5927.34706040 -5865.90006023
entropy T*S EENTRO = 0.01505277
eigenvalues EBANDS = -566.62816463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24203031 eV
energy without entropy = -91.25708309 energy(sigma->0) = -91.24704790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.3832644E-04 (-0.2019299E-05)
number of electron 49.9999892 magnetization
augmentation part 2.0603271 magnetization
Broyden mixing:
rms(total) = 0.64816E-03 rms(broyden)= 0.64751E-03
rms(prec ) = 0.83178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9865
7.7061 4.4526 2.6104 2.6104 1.6671 1.6671 0.9485 0.9485 1.1459 1.1459
1.1170 1.1170 0.9327 0.9327 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3072.37278900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95874805
PAW double counting = 5927.62014481 -5866.17319460
entropy T*S EENTRO = 0.01504622
eigenvalues EBANDS = -566.62945453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24206864 eV
energy without entropy = -91.25711486 energy(sigma->0) = -91.24708404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1635904E-04 (-0.2568152E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0603168 magnetization
Broyden mixing:
rms(total) = 0.42397E-03 rms(broyden)= 0.42394E-03
rms(prec ) = 0.53765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9946
7.9287 4.7639 2.8226 2.5164 2.0200 2.0200 0.9189 0.9189 1.1596 1.1596
1.0977 1.0977 0.9418 0.9418 0.8030 0.8030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3072.37591650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95887674
PAW double counting = 5927.99888670 -5866.55202422
entropy T*S EENTRO = 0.01505157
eigenvalues EBANDS = -566.62638970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24208500 eV
energy without entropy = -91.25713657 energy(sigma->0) = -91.24710219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.7659310E-05 (-0.2496148E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0603168 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.70427922
-Hartree energ DENC = -3072.38002766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95914427
PAW double counting = 5928.24285992 -5866.79605515
entropy T*S EENTRO = 0.01505367
eigenvalues EBANDS = -566.62249813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24209266 eV
energy without entropy = -91.25714633 energy(sigma->0) = -91.24711055
--------------------------------------------------------------------------------------------------------
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 -79.6898 2 -79.7049 3 -79.7215 4 -79.7020 5 -93.1444
6 -93.1195 7 -93.1308 8 -93.1314 9 -39.6888 10 -39.6540
11 -39.7102 12 -39.6499 13 -39.7096 14 -39.7115 15 -40.3722
16 -39.7114 17 -39.6735 18 -40.3949
E-fermi : -5.7411 XC(G=0): -2.5791 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3369 2.00000
2 -23.8084 2.00000
3 -23.7911 2.00000
4 -23.2428 2.00000
5 -14.2656 2.00000
6 -13.0366 2.00000
7 -13.0263 2.00000
8 -11.0333 2.00000
9 -10.3565 2.00000
10 -9.7810 2.00000
11 -9.5477 2.00000
12 -9.2553 2.00000
13 -9.1622 2.00000
14 -8.9010 2.00000
15 -8.6881 2.00000
16 -8.4845 2.00000
17 -8.0694 2.00000
18 -7.6915 2.00000
19 -7.5993 2.00000
20 -7.1492 2.00000
21 -6.9565 2.00000
22 -6.7919 2.00000
23 -6.2376 2.00251
24 -6.1793 2.00822
25 -5.9044 1.98821
26 0.1905 0.00000
27 0.4205 0.00000
28 0.4675 0.00000
29 0.6185 0.00000
30 0.7926 0.00000
31 1.3069 0.00000
32 1.4001 0.00000
33 1.4879 0.00000
34 1.5456 0.00000
35 1.7670 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3373 2.00000
2 -23.8089 2.00000
3 -23.7916 2.00000
4 -23.2434 2.00000
5 -14.2658 2.00000
6 -13.0369 2.00000
7 -13.0267 2.00000
8 -11.0340 2.00000
9 -10.3552 2.00000
10 -9.7824 2.00000
11 -9.5480 2.00000
12 -9.2560 2.00000
13 -9.1633 2.00000
14 -8.9012 2.00000
15 -8.6882 2.00000
16 -8.4852 2.00000
17 -8.0698 2.00000
18 -7.6924 2.00000
19 -7.6003 2.00000
20 -7.1504 2.00000
21 -6.9575 2.00000
22 -6.7931 2.00000
23 -6.2339 2.00272
24 -6.1797 2.00816
25 -5.9112 2.00356
26 0.3279 0.00000
27 0.3693 0.00000
28 0.5808 0.00000
29 0.6659 0.00000
30 0.7591 0.00000
31 0.9528 0.00000
32 1.3752 0.00000
33 1.4199 0.00000
34 1.7038 0.00000
35 1.7358 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3373 2.00000
2 -23.8089 2.00000
3 -23.7916 2.00000
4 -23.2433 2.00000
5 -14.2650 2.00000
6 -13.0390 2.00000
7 -13.0271 2.00000
8 -11.0317 2.00000
9 -10.3319 2.00000
10 -9.7838 2.00000
11 -9.5897 2.00000
12 -9.2988 2.00000
13 -9.1591 2.00000
14 -8.8921 2.00000
15 -8.6062 2.00000
16 -8.4843 2.00000
17 -8.1030 2.00000
18 -7.6823 2.00000
19 -7.5994 2.00000
20 -7.1524 2.00000
21 -6.9515 2.00000
22 -6.8100 2.00000
23 -6.2407 2.00234
24 -6.1850 2.00739
25 -5.8985 1.97328
26 0.2631 0.00000
27 0.4616 0.00000
28 0.5339 0.00000
29 0.6769 0.00000
30 0.9363 0.00000
31 1.1541 0.00000
32 1.2655 0.00000
33 1.3439 0.00000
34 1.5745 0.00000
35 1.6853 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3373 2.00000
2 -23.8089 2.00000
3 -23.7917 2.00000
4 -23.2432 2.00000
5 -14.2658 2.00000
6 -13.0369 2.00000
7 -13.0266 2.00000
8 -11.0339 2.00000
9 -10.3566 2.00000
10 -9.7814 2.00000
11 -9.5481 2.00000
12 -9.2558 2.00000
13 -9.1630 2.00000
14 -8.9017 2.00000
15 -8.6885 2.00000
16 -8.4841 2.00000
17 -8.0704 2.00000
18 -7.6921 2.00000
19 -7.6002 2.00000
20 -7.1503 2.00000
21 -6.9559 2.00000
22 -6.7930 2.00000
23 -6.2380 2.00248
24 -6.1812 2.00794
25 -5.9062 1.99253
26 0.3063 0.00000
27 0.4359 0.00000
28 0.5148 0.00000
29 0.6376 0.00000
30 0.7540 0.00000
31 0.9023 0.00000
32 1.2921 0.00000
33 1.6121 0.00000
34 1.6705 0.00000
35 1.7676 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3373 2.00000
2 -23.8089 2.00000
3 -23.7917 2.00000
4 -23.2433 2.00000
5 -14.2649 2.00000
6 -13.0391 2.00000
7 -13.0271 2.00000
8 -11.0317 2.00000
9 -10.3302 2.00000
10 -9.7844 2.00000
11 -9.5899 2.00000
12 -9.2989 2.00000
13 -9.1597 2.00000
14 -8.8920 2.00000
15 -8.6058 2.00000
16 -8.4845 2.00000
17 -8.1030 2.00000
18 -7.6824 2.00000
19 -7.5995 2.00000
20 -7.1525 2.00000
21 -6.9520 2.00000
22 -6.8100 2.00000
23 -6.2370 2.00254
24 -6.1841 2.00752
25 -5.9046 1.98878
26 0.3518 0.00000
27 0.5358 0.00000
28 0.6005 0.00000
29 0.7096 0.00000
30 0.9029 0.00000
31 1.0133 0.00000
32 1.2635 0.00000
33 1.3426 0.00000
34 1.4518 0.00000
35 1.5377 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3372 2.00000
2 -23.8089 2.00000
3 -23.7917 2.00000
4 -23.2433 2.00000
5 -14.2649 2.00000
6 -13.0390 2.00000
7 -13.0270 2.00000
8 -11.0318 2.00000
9 -10.3316 2.00000
10 -9.7838 2.00000
11 -9.5896 2.00000
12 -9.2988 2.00000
13 -9.1596 2.00000
14 -8.8923 2.00000
15 -8.6064 2.00000
16 -8.4832 2.00000
17 -8.1036 2.00000
18 -7.6822 2.00000
19 -7.5994 2.00000
20 -7.1523 2.00000
21 -6.9503 2.00000
22 -6.8099 2.00000
23 -6.2404 2.00235
24 -6.1860 2.00726
25 -5.8996 1.97607
26 0.3687 0.00000
27 0.4305 0.00000
28 0.5723 0.00000
29 0.7286 0.00000
30 0.9190 0.00000
31 1.0224 0.00000
32 1.2334 0.00000
33 1.3391 0.00000
34 1.5108 0.00000
35 1.7035 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3373 2.00000
2 -23.8090 2.00000
3 -23.7915 2.00000
4 -23.2434 2.00000
5 -14.2658 2.00000
6 -13.0370 2.00000
7 -13.0266 2.00000
8 -11.0340 2.00000
9 -10.3550 2.00000
10 -9.7822 2.00000
11 -9.5481 2.00000
12 -9.2560 2.00000
13 -9.1639 2.00000
14 -8.9015 2.00000
15 -8.6881 2.00000
16 -8.4842 2.00000
17 -8.0703 2.00000
18 -7.6923 2.00000
19 -7.6005 2.00000
20 -7.1506 2.00000
21 -6.9565 2.00000
22 -6.7928 2.00000
23 -6.2337 2.00273
24 -6.1806 2.00804
25 -5.9122 2.00574
26 0.3206 0.00000
27 0.4255 0.00000
28 0.5732 0.00000
29 0.6739 0.00000
30 0.8676 0.00000
31 1.0336 0.00000
32 1.2241 0.00000
33 1.3815 0.00000
34 1.5649 0.00000
35 1.7485 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3368 2.00000
2 -23.8086 2.00000
3 -23.7913 2.00000
4 -23.2429 2.00000
5 -14.2648 2.00000
6 -13.0388 2.00000
7 -13.0269 2.00000
8 -11.0312 2.00000
9 -10.3297 2.00000
10 -9.7841 2.00000
11 -9.5895 2.00000
12 -9.2985 2.00000
13 -9.1600 2.00000
14 -8.8917 2.00000
15 -8.6055 2.00000
16 -8.4832 2.00000
17 -8.1032 2.00000
18 -7.6817 2.00000
19 -7.5991 2.00000
20 -7.1521 2.00000
21 -6.9505 2.00000
22 -6.8092 2.00000
23 -6.2362 2.00258
24 -6.1847 2.00744
25 -5.9050 1.98960
26 0.3936 0.00000
27 0.5174 0.00000
28 0.5756 0.00000
29 0.7087 0.00000
30 0.9891 0.00000
31 1.1683 0.00000
32 1.2044 0.00000
33 1.3353 0.00000
34 1.4983 0.00000
35 1.5948 0.00000
--------------------------------------------------------------------------------------------------------
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 -0.045 -0.022 0.004 0.056 0.028 -0.005
-16.761 20.566 0.057 0.029 -0.005 -0.072 -0.036 0.007
-0.045 0.057 -10.251 0.011 -0.037 12.664 -0.015 0.050
-0.022 0.029 0.011 -10.254 0.062 -0.015 12.667 -0.083
0.004 -0.005 -0.037 0.062 -10.344 0.050 -0.083 12.787
0.056 -0.072 12.664 -0.015 0.050 -15.563 0.020 -0.067
0.028 -0.036 -0.015 12.667 -0.083 0.020 -15.567 0.112
-0.005 0.007 0.050 -0.083 12.787 -0.067 0.112 -15.729
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.156 0.077 -0.016 0.063 0.031 -0.006
0.571 0.140 0.146 0.072 -0.013 0.029 0.014 -0.003
0.156 0.146 2.268 -0.026 0.073 0.282 -0.016 0.051
0.077 0.072 -0.026 2.292 -0.120 -0.016 0.288 -0.085
-0.016 -0.013 0.073 -0.120 2.453 0.051 -0.085 0.408
0.063 0.029 0.282 -0.016 0.051 0.039 -0.005 0.014
0.031 0.014 -0.016 0.288 -0.085 -0.005 0.042 -0.024
-0.006 -0.003 0.051 -0.085 0.408 0.014 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 66.15527 1264.54286 -225.99598 -78.01374 -47.29230 -722.32324
Hartree 781.40170 1713.08106 577.89907 -57.97872 -35.79016 -469.73696
E(xc) -204.77156 -204.15532 -204.83406 -0.08592 -0.05719 -0.61810
Local -1428.65973 -3538.58008 -935.98391 134.92413 81.04912 1168.37806
n-local 15.20289 14.69877 15.15598 0.08263 0.28867 0.44678
augment 7.62188 6.96705 7.81798 0.02854 -0.00332 0.78237
Kinetic 753.00125 734.55975 755.59361 0.40139 1.28010 22.99952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5152490 -1.3528560 -2.8142509 -0.6416860 -0.5250742 -0.0715765
in kB -4.0298749 -2.1675152 -4.5089289 -1.0280948 -0.8412619 -0.1146783
external PRESSURE = -3.5687730 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
-----------------------------------------------------------------------------------------------
-.363E+02 0.195E+03 0.661E+02 0.380E+02 -.213E+03 -.753E+02 -.158E+01 0.184E+02 0.919E+01 0.928E-04 0.292E-03 0.364E-03
-.117E+03 -.430E+02 0.169E+03 0.118E+03 0.443E+02 -.188E+03 -.134E+01 -.125E+01 0.189E+02 0.220E-03 0.195E-03 -.172E-03
0.662E+02 0.636E+02 -.192E+03 -.601E+02 -.695E+02 0.211E+03 -.605E+01 0.567E+01 -.183E+02 0.907E-04 -.177E-03 0.771E-03
0.973E+02 -.153E+03 0.134E+02 -.110E+03 0.164E+03 -.217E+02 0.132E+02 -.103E+02 0.814E+01 0.658E-03 -.150E-03 0.512E-03
0.118E+03 0.140E+03 -.175E+02 -.121E+03 -.142E+03 0.173E+02 0.254E+01 0.224E+01 0.293E+00 -.359E-03 0.592E-03 0.867E-03
-.171E+03 0.769E+02 0.393E+02 0.174E+03 -.773E+02 -.391E+02 -.338E+01 0.278E+00 -.124E+00 0.246E-03 0.570E-03 -.194E-03
0.111E+03 -.851E+02 -.139E+03 -.112E+03 0.866E+02 0.141E+03 0.152E+01 -.148E+01 -.193E+01 -.241E-04 -.106E-02 0.726E-03
-.803E+02 -.153E+03 0.567E+02 0.824E+02 0.156E+03 -.575E+02 -.203E+01 -.285E+01 0.844E+00 0.680E-03 -.228E-03 -.406E-03
0.107E+02 0.412E+02 -.299E+02 -.107E+02 -.438E+02 0.318E+02 0.546E-01 0.257E+01 -.193E+01 -.424E-04 -.339E-06 0.650E-04
0.462E+02 0.149E+02 0.264E+02 -.487E+02 -.149E+02 -.284E+02 0.247E+01 -.670E-01 0.195E+01 -.415E-04 0.141E-04 0.590E-04
-.315E+02 0.243E+02 0.392E+02 0.328E+02 -.257E+02 -.418E+02 -.132E+01 0.137E+01 0.261E+01 0.428E-04 0.581E-05 -.598E-04
-.459E+02 0.640E+01 -.294E+02 0.480E+02 -.624E+01 0.318E+02 -.201E+01 -.253E+00 -.242E+01 0.283E-04 0.418E-04 0.307E-04
0.517E+02 -.140E+02 -.105E+02 -.549E+02 0.145E+02 0.103E+02 0.316E+01 -.481E+00 0.218E+00 -.317E-04 -.655E-04 0.105E-03
-.601E+01 -.238E+02 -.490E+02 0.726E+01 0.251E+02 0.517E+02 -.124E+01 -.126E+01 -.267E+01 0.272E-05 -.426E-04 0.554E-04
0.739E+01 -.195E+02 0.307E+02 -.650E+01 0.209E+02 -.357E+02 -.939E+00 -.124E+01 0.488E+01 0.425E-04 0.564E-04 0.180E-04
-.867E-01 -.319E+02 0.436E+02 -.565E+00 0.336E+02 -.463E+02 0.622E+00 -.173E+01 0.269E+01 0.663E-04 0.327E-04 -.509E-04
-.401E+02 -.322E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.140E+01 -.181E+01 0.510E-05 -.569E-05 -.887E-05
0.171E+02 -.157E+02 -.133E+02 -.182E+02 0.145E+02 0.183E+02 0.100E+01 0.129E+01 -.487E+01 0.409E-04 0.104E-03 -.626E-05
-----------------------------------------------------------------------------------------------
-.247E+01 -.955E+01 -.156E+02 -.853E-13 0.551E-13 -.995E-13 0.248E+01 0.955E+01 0.156E+02 0.172E-02 0.170E-03 0.268E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71633 2.16036 4.87984 0.125099 0.063481 -0.016939
5.56241 4.58403 4.01939 -0.003393 0.106282 -0.069488
3.31472 3.55150 6.74109 0.005129 -0.229826 0.027201
3.66312 5.86926 5.44006 0.114014 0.040569 -0.183361
3.34366 2.21018 5.77909 -0.096570 0.027844 0.090614
6.01814 3.06837 4.43699 -0.023236 -0.127628 0.048730
2.97917 5.15723 6.74795 -0.013556 0.041712 -0.018589
5.03141 6.04706 4.53967 -0.004831 -0.057731 0.065548
3.31714 1.02161 6.66867 0.008577 -0.003475 -0.008493
2.17256 2.24576 4.85697 0.017548 -0.020074 0.002585
6.62635 2.43342 3.24301 0.011120 -0.040617 0.013133
6.96606 3.18084 5.57974 0.040438 -0.095051 0.030509
1.51420 5.37814 6.65106 -0.049826 -0.004120 0.014664
3.55225 5.73897 7.98849 0.002443 -0.021890 0.053268
3.33167 8.36255 4.15549 -0.044248 0.213362 -0.101595
4.74258 6.83320 3.32131 -0.031040 -0.009907 -0.029126
6.05827 6.70373 5.39616 0.059591 -0.013113 -0.018897
3.19083 8.17897 4.86560 -0.117259 0.130182 0.100238
-----------------------------------------------------------------------------------
total drift: 0.012352 0.005904 0.014209
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2420926554 eV
energy without entropy= -91.2571463276 energy(sigma->0) = -91.24711055
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.213
2 1.236 2.978 0.005 4.219
3 1.237 2.971 0.005 4.213
4 1.236 2.977 0.005 4.218
5 0.673 0.955 0.303 1.931
6 0.673 0.960 0.307 1.940
7 0.674 0.963 0.310 1.947
8 0.674 0.958 0.306 1.937
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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.816
User time (sec): 156.984
System time (sec): 0.832
Elapsed time (sec): 158.014
Maximum memory used (kb): 894044.
Average memory used (kb): N/A
Minor page faults: 147868
Major page faults: 0
Voluntary context switches: 2607