./iterations/neb0_image08_iter52_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:53:55
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 0.215 0.487- 6 1.65 5 1.65
2 0.555 0.459 0.401- 8 1.64 6 1.65
3 0.332 0.355 0.674- 7 1.65 5 1.65
4 0.365 0.589 0.543- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.49 10 1.50 3 1.65 1 1.65
6 0.601 0.306 0.444- 11 1.48 12 1.50 1 1.65 2 1.65
7 0.297 0.516 0.674- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.333 0.104 0.669- 5 1.49
10 0.216 0.224 0.486- 5 1.50
11 0.662 0.242 0.325- 6 1.48
12 0.698 0.320 0.557- 6 1.50
13 0.150 0.537 0.667- 7 1.49
14 0.353 0.574 0.800- 7 1.49
15 0.333 0.835 0.414- 18 0.77
16 0.478 0.682 0.330- 8 1.48
17 0.605 0.671 0.540- 8 1.49
18 0.320 0.819 0.488- 15 0.77
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)
0.471741220 0.214774290 0.487145140
0.555483840 0.458651030 0.401110130
0.332455480 0.355168790 0.673909670
0.365416200 0.588508060 0.543417100
0.333877340 0.220934360 0.577861450
0.601359540 0.306246110 0.443637430
0.297451570 0.516435140 0.674173460
0.503430370 0.604756020 0.453737920
0.333229890 0.103658410 0.668982080
0.215969430 0.223629770 0.485759360
0.662258620 0.241705080 0.324594160
0.697726050 0.319590160 0.557155520
0.149739550 0.537217750 0.667078470
0.353395250 0.573972410 0.799978750
0.333217200 0.834760390 0.414440010
0.478033770 0.681879430 0.330058540
0.605199020 0.671289680 0.539592730
0.320101770 0.819341060 0.488426070
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)
0.47174122 0.21477429 0.48714514
0.55548384 0.45865103 0.40111013
0.33245548 0.35516879 0.67390967
0.36541620 0.58850806 0.54341710
0.33387734 0.22093436 0.57786145
0.60135954 0.30624611 0.44363743
0.29745157 0.51643514 0.67417346
0.50343037 0.60475602 0.45373792
0.33322989 0.10365841 0.66898208
0.21596943 0.22362977 0.48575936
0.66225862 0.24170508 0.32459416
0.69772605 0.31959016 0.55715552
0.14973955 0.53721775 0.66707847
0.35339525 0.57397241 0.79997875
0.33321720 0.83476039 0.41444001
0.47803377 0.68187943 0.33005854
0.60519902 0.67128968 0.53959273
0.32010177 0.81934106 0.48842607
position of ions in cartesian coordinates (Angst):
4.71741220 2.14774290 4.87145140
5.55483840 4.58651030 4.01110130
3.32455480 3.55168790 6.73909670
3.65416200 5.88508060 5.43417100
3.33877340 2.20934360 5.77861450
6.01359540 3.06246110 4.43637430
2.97451570 5.16435140 6.74173460
5.03430370 6.04756020 4.53737920
3.33229890 1.03658410 6.68982080
2.15969430 2.23629770 4.85759360
6.62258620 2.41705080 3.24594160
6.97726050 3.19590160 5.57155520
1.49739550 5.37217750 6.67078470
3.53395250 5.73972410 7.99978750
3.33217200 8.34760390 4.14440010
4.78033770 6.81879430 3.30058540
6.05199020 6.71289680 5.39592730
3.20101770 8.19341060 4.88426070
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
Maximum index for augmentation-charges 4065 (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) : 0.3751800E+03 (-0.1427307E+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 = 1093.31535513
-Hartree energ DENC = -2885.73391450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15569444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00626784
eigenvalues EBANDS = -265.28818614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.18003476 eV
energy without entropy = 375.17376692 energy(sigma->0) = 375.17794548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3714313E+03 (-0.3577823E+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 = 1093.31535513
-Hartree energ DENC = -2885.73391450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15569444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00529381
eigenvalues EBANDS = -636.71852878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.74871808 eV
energy without entropy = 3.74342427 energy(sigma->0) = 3.74695348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002798E+03 (-0.9994728E+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 = 1093.31535513
-Hartree energ DENC = -2885.73391450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15569444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01537426
eigenvalues EBANDS = -737.00845230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53112498 eV
energy without entropy = -96.54649924 energy(sigma->0) = -96.53624973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4461823E+01 (-0.4451811E+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 = 1093.31535513
-Hartree energ DENC = -2885.73391450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15569444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02093659
eigenvalues EBANDS = -741.47583809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99294844 eV
energy without entropy = -101.01388503 energy(sigma->0) = -100.99992731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8907945E-01 (-0.8903887E-01)
number of electron 49.9999901 magnetization
augmentation part 2.6918647 magnetization
Broyden mixing:
rms(total) = 0.22558E+01 rms(broyden)= 0.22549E+01
rms(prec ) = 0.27577E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -2885.73391450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15569444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02054141
eigenvalues EBANDS = -741.56452237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08202789 eV
energy without entropy = -101.10256931 energy(sigma->0) = -101.08887503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8558532E+01 (-0.3077931E+01)
number of electron 49.9999917 magnetization
augmentation part 2.1227169 magnetization
Broyden mixing:
rms(total) = 0.11810E+01 rms(broyden)= 0.11807E+01
rms(prec ) = 0.13128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
1.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -2987.12348134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92559502
PAW double counting = 3142.58985400 -3080.96341066
entropy T*S EENTRO = 0.01865562
eigenvalues EBANDS = -636.92121463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52349566 eV
energy without entropy = -92.54215128 energy(sigma->0) = -92.52971420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8467317E+00 (-0.1668483E+00)
number of electron 49.9999919 magnetization
augmentation part 2.0373224 magnetization
Broyden mixing:
rms(total) = 0.47983E+00 rms(broyden)= 0.47976E+00
rms(prec ) = 0.58435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1149 1.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3013.23632091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05706966
PAW double counting = 4831.52547125 -4770.01514985
entropy T*S EENTRO = 0.01629026
eigenvalues EBANDS = -611.97463065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67676392 eV
energy without entropy = -91.69305418 energy(sigma->0) = -91.68219400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3768340E+00 (-0.5570122E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0574317 magnetization
Broyden mixing:
rms(total) = 0.16181E+00 rms(broyden)= 0.16179E+00
rms(prec ) = 0.22183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1897 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3028.93425590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34732864
PAW double counting = 5592.68089306 -5531.17673452
entropy T*S EENTRO = 0.01481817
eigenvalues EBANDS = -597.18248568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29992991 eV
energy without entropy = -91.31474808 energy(sigma->0) = -91.30486930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8353850E-01 (-0.1274386E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0589144 magnetization
Broyden mixing:
rms(total) = 0.42263E-01 rms(broyden)= 0.42241E-01
rms(prec ) = 0.86344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
2.4797 1.0935 1.0935 1.7136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3044.81916563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34383809
PAW double counting = 5889.87892712 -5828.42849708
entropy T*S EENTRO = 0.01471288
eigenvalues EBANDS = -582.15671311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21639140 eV
energy without entropy = -91.23110429 energy(sigma->0) = -91.22129570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9495684E-02 (-0.4768516E-02)
number of electron 49.9999918 magnetization
augmentation part 2.0482160 magnetization
Broyden mixing:
rms(total) = 0.30980E-01 rms(broyden)= 0.30968E-01
rms(prec ) = 0.53796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
2.5074 2.5074 0.9493 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3055.17566613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75056374
PAW double counting = 5905.88198352 -5844.44617189
entropy T*S EENTRO = 0.01498404
eigenvalues EBANDS = -572.18309533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20689572 eV
energy without entropy = -91.22187976 energy(sigma->0) = -91.21189040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5045950E-02 (-0.1493601E-02)
number of electron 49.9999918 magnetization
augmentation part 2.0564100 magnetization
Broyden mixing:
rms(total) = 0.16742E-01 rms(broyden)= 0.16734E-01
rms(prec ) = 0.31166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6854
2.8450 2.0259 2.0259 0.9368 1.1395 1.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3056.20428905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63180211
PAW double counting = 5811.06656134 -5749.58039709
entropy T*S EENTRO = 0.01491089
eigenvalues EBANDS = -571.09103620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21194167 eV
energy without entropy = -91.22685256 energy(sigma->0) = -91.21691197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2775203E-02 (-0.3224166E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0570245 magnetization
Broyden mixing:
rms(total) = 0.13431E-01 rms(broyden)= 0.13431E-01
rms(prec ) = 0.21133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8079
3.7273 2.6213 1.9641 0.9633 1.0751 1.1519 1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3059.20056051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73440119
PAW double counting = 5834.81845504 -5773.32946221
entropy T*S EENTRO = 0.01484984
eigenvalues EBANDS = -568.20290656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21471687 eV
energy without entropy = -91.22956671 energy(sigma->0) = -91.21966682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4038953E-02 (-0.2731417E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0526288 magnetization
Broyden mixing:
rms(total) = 0.54391E-02 rms(broyden)= 0.54317E-02
rms(prec ) = 0.94153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8461
4.4201 2.5384 2.2131 1.3594 0.9837 0.9837 1.1350 1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3060.99750122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76458701
PAW double counting = 5842.61138251 -5781.12788620
entropy T*S EENTRO = 0.01489864
eigenvalues EBANDS = -566.43474289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21875583 eV
energy without entropy = -91.23365446 energy(sigma->0) = -91.22372204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2801937E-02 (-0.4749728E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0527597 magnetization
Broyden mixing:
rms(total) = 0.40077E-02 rms(broyden)= 0.40069E-02
rms(prec ) = 0.61380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9965
5.8288 2.7476 2.4628 1.6651 0.9173 1.0783 1.0783 1.0949 1.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3061.52023272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77135739
PAW double counting = 5847.88678734 -5786.40294295
entropy T*S EENTRO = 0.01491711
eigenvalues EBANDS = -565.92195025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22155776 eV
energy without entropy = -91.23647487 energy(sigma->0) = -91.22653013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2212033E-02 (-0.2047891E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0528731 magnetization
Broyden mixing:
rms(total) = 0.30111E-02 rms(broyden)= 0.30109E-02
rms(prec ) = 0.41544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
6.3315 2.7821 2.3572 2.0120 1.1694 1.1694 0.9495 0.9495 1.1186 1.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3061.72599986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77178397
PAW double counting = 5847.04481634 -5785.56222602
entropy T*S EENTRO = 0.01490722
eigenvalues EBANDS = -565.71755777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22376980 eV
energy without entropy = -91.23867702 energy(sigma->0) = -91.22873887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9990703E-03 (-0.2824598E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0542456 magnetization
Broyden mixing:
rms(total) = 0.21456E-02 rms(broyden)= 0.21437E-02
rms(prec ) = 0.28535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0295
6.8637 3.2082 2.5460 1.9973 1.2331 0.9324 0.9324 1.1566 1.1566 1.1490
1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3061.48749132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75473042
PAW double counting = 5838.53597481 -5777.05015124
entropy T*S EENTRO = 0.01488342
eigenvalues EBANDS = -565.94322128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22476887 eV
energy without entropy = -91.23965229 energy(sigma->0) = -91.22973001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3439396E-03 (-0.3678222E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0540133 magnetization
Broyden mixing:
rms(total) = 0.13411E-02 rms(broyden)= 0.13410E-02
rms(prec ) = 0.17095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1014
7.3048 3.8684 2.6891 2.2630 1.8114 1.1861 1.1861 1.1115 1.1115 0.9065
0.9065 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3061.53045528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75705288
PAW double counting = 5840.59395678 -5779.10908438
entropy T*S EENTRO = 0.01489897
eigenvalues EBANDS = -565.90198810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22511281 eV
energy without entropy = -91.24001178 energy(sigma->0) = -91.23007913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.2271898E-03 (-0.4284838E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0536924 magnetization
Broyden mixing:
rms(total) = 0.68470E-03 rms(broyden)= 0.68422E-03
rms(prec ) = 0.85500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0459
7.4307 4.1655 2.6070 2.4309 1.8082 1.0063 1.0063 1.1179 1.1179 1.0421
1.0421 0.9111 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3061.51871908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75713182
PAW double counting = 5841.42745467 -5779.94287343
entropy T*S EENTRO = 0.01490274
eigenvalues EBANDS = -565.91374304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22534000 eV
energy without entropy = -91.24024274 energy(sigma->0) = -91.23030758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3227439E-04 (-0.5508790E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0536456 magnetization
Broyden mixing:
rms(total) = 0.31056E-03 rms(broyden)= 0.31035E-03
rms(prec ) = 0.40893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0104
7.5697 4.2217 2.5461 2.5461 1.8057 1.1940 1.1940 1.1309 1.1309 1.0131
1.0131 0.9385 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3061.50562860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75652539
PAW double counting = 5841.40885298 -5779.92423236
entropy T*S EENTRO = 0.01489298
eigenvalues EBANDS = -565.92628899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22537227 eV
energy without entropy = -91.24026525 energy(sigma->0) = -91.23033660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3397434E-04 (-0.7383308E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0536523 magnetization
Broyden mixing:
rms(total) = 0.41342E-03 rms(broyden)= 0.41323E-03
rms(prec ) = 0.53082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0284
7.8122 4.6267 2.6765 2.6765 1.8322 1.8322 1.1328 1.1328 1.1117 1.1117
0.9104 0.9104 0.9326 0.9326 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3061.50569866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75664633
PAW double counting = 5841.68285775 -5780.19827242
entropy T*S EENTRO = 0.01489138
eigenvalues EBANDS = -565.92633695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22540625 eV
energy without entropy = -91.24029763 energy(sigma->0) = -91.23037004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1709340E-04 (-0.1911694E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0536398 magnetization
Broyden mixing:
rms(total) = 0.33161E-03 rms(broyden)= 0.33160E-03
rms(prec ) = 0.41900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0321
7.9401 4.8931 2.9239 2.5849 2.0930 1.9518 1.0570 1.0570 1.1150 1.1150
1.0734 1.0734 0.9365 0.9365 0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3061.51137058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75701939
PAW double counting = 5842.11176084 -5780.62729649
entropy T*S EENTRO = 0.01489444
eigenvalues EBANDS = -565.92093726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22542334 eV
energy without entropy = -91.24031778 energy(sigma->0) = -91.23038815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.4904182E-05 (-0.2800886E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0536398 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.31535513
-Hartree energ DENC = -3061.51920003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75747741
PAW double counting = 5842.39987199 -5780.91553608
entropy T*S EENTRO = 0.01489877
eigenvalues EBANDS = -565.91344663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22542824 eV
energy without entropy = -91.24032701 energy(sigma->0) = -91.23039450
--------------------------------------------------------------------------------------------------------
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 -79.6924 2 -79.6911 3 -79.7165 4 -79.7248 5 -93.1799
6 -93.1373 7 -93.1770 8 -93.1385 9 -39.6947 10 -39.6994
11 -39.6919 12 -39.6373 13 -39.6935 14 -39.6779 15 -40.2463
16 -39.6857 17 -39.6914 18 -40.2727
E-fermi : -5.7444 XC(G=0): -2.5858 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3117 2.00000
2 -23.7900 2.00000
3 -23.7718 2.00000
4 -23.2324 2.00000
5 -14.2367 2.00000
6 -13.0215 2.00000
7 -13.0028 2.00000
8 -11.0139 2.00000
9 -10.3463 2.00000
10 -9.7543 2.00000
11 -9.5354 2.00000
12 -9.2284 2.00000
13 -9.1413 2.00000
14 -8.8862 2.00000
15 -8.6503 2.00000
16 -8.4604 2.00000
17 -8.0568 2.00000
18 -7.7009 2.00000
19 -7.5986 2.00000
20 -7.1353 2.00000
21 -6.9388 2.00000
22 -6.7913 2.00000
23 -6.2432 2.00238
24 -6.1862 2.00770
25 -5.9077 1.98826
26 0.1809 0.00000
27 0.4085 0.00000
28 0.4415 0.00000
29 0.6003 0.00000
30 0.7744 0.00000
31 1.2840 0.00000
32 1.3828 0.00000
33 1.4846 0.00000
34 1.5247 0.00000
35 1.7657 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3121 2.00000
2 -23.7904 2.00000
3 -23.7723 2.00000
4 -23.2330 2.00000
5 -14.2369 2.00000
6 -13.0218 2.00000
7 -13.0032 2.00000
8 -11.0145 2.00000
9 -10.3449 2.00000
10 -9.7558 2.00000
11 -9.5357 2.00000
12 -9.2291 2.00000
13 -9.1424 2.00000
14 -8.8864 2.00000
15 -8.6504 2.00000
16 -8.4611 2.00000
17 -8.0572 2.00000
18 -7.7017 2.00000
19 -7.5995 2.00000
20 -7.1366 2.00000
21 -6.9400 2.00000
22 -6.7924 2.00000
23 -6.2403 2.00254
24 -6.1856 2.00777
25 -5.9146 2.00385
26 0.3139 0.00000
27 0.3529 0.00000
28 0.5608 0.00000
29 0.6605 0.00000
30 0.7441 0.00000
31 0.9300 0.00000
32 1.3520 0.00000
33 1.4080 0.00000
34 1.6882 0.00000
35 1.7206 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3120 2.00000
2 -23.7906 2.00000
3 -23.7722 2.00000
4 -23.2329 2.00000
5 -14.2361 2.00000
6 -13.0239 2.00000
7 -13.0034 2.00000
8 -11.0123 2.00000
9 -10.3240 2.00000
10 -9.7523 2.00000
11 -9.5731 2.00000
12 -9.2768 2.00000
13 -9.1393 2.00000
14 -8.8819 2.00000
15 -8.5643 2.00000
16 -8.4606 2.00000
17 -8.0895 2.00000
18 -7.6899 2.00000
19 -7.5989 2.00000
20 -7.1383 2.00000
21 -6.9341 2.00000
22 -6.8111 2.00000
23 -6.2483 2.00212
24 -6.1901 2.00714
25 -5.9020 1.97386
26 0.2508 0.00000
27 0.4539 0.00000
28 0.5146 0.00000
29 0.6539 0.00000
30 0.9205 0.00000
31 1.1414 0.00000
32 1.2392 0.00000
33 1.3143 0.00000
34 1.5559 0.00000
35 1.6971 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3120 2.00000
2 -23.7906 2.00000
3 -23.7723 2.00000
4 -23.2329 2.00000
5 -14.2369 2.00000
6 -13.0217 2.00000
7 -13.0030 2.00000
8 -11.0144 2.00000
9 -10.3463 2.00000
10 -9.7547 2.00000
11 -9.5358 2.00000
12 -9.2288 2.00000
13 -9.1422 2.00000
14 -8.8869 2.00000
15 -8.6507 2.00000
16 -8.4599 2.00000
17 -8.0579 2.00000
18 -7.7014 2.00000
19 -7.5994 2.00000
20 -7.1365 2.00000
21 -6.9382 2.00000
22 -6.7924 2.00000
23 -6.2436 2.00236
24 -6.1881 2.00742
25 -5.9096 1.99273
26 0.2958 0.00000
27 0.4180 0.00000
28 0.4960 0.00000
29 0.6198 0.00000
30 0.7404 0.00000
31 0.8783 0.00000
32 1.2721 0.00000
33 1.6054 0.00000
34 1.6629 0.00000
35 1.7633 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3120 2.00000
2 -23.7905 2.00000
3 -23.7723 2.00000
4 -23.2329 2.00000
5 -14.2360 2.00000
6 -13.0240 2.00000
7 -13.0035 2.00000
8 -11.0123 2.00000
9 -10.3222 2.00000
10 -9.7531 2.00000
11 -9.5733 2.00000
12 -9.2770 2.00000
13 -9.1399 2.00000
14 -8.8818 2.00000
15 -8.5638 2.00000
16 -8.4608 2.00000
17 -8.0896 2.00000
18 -7.6900 2.00000
19 -7.5990 2.00000
20 -7.1385 2.00000
21 -6.9347 2.00000
22 -6.8112 2.00000
23 -6.2456 2.00226
24 -6.1880 2.00743
25 -5.9083 1.98965
26 0.3371 0.00000
27 0.5282 0.00000
28 0.5801 0.00000
29 0.6954 0.00000
30 0.8887 0.00000
31 0.9987 0.00000
32 1.2553 0.00000
33 1.3126 0.00000
34 1.4236 0.00000
35 1.5102 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3119 2.00000
2 -23.7906 2.00000
3 -23.7723 2.00000
4 -23.2329 2.00000
5 -14.2361 2.00000
6 -13.0239 2.00000
7 -13.0033 2.00000
8 -11.0124 2.00000
9 -10.3237 2.00000
10 -9.7523 2.00000
11 -9.5730 2.00000
12 -9.2768 2.00000
13 -9.1399 2.00000
14 -8.8821 2.00000
15 -8.5644 2.00000
16 -8.4595 2.00000
17 -8.0901 2.00000
18 -7.6899 2.00000
19 -7.5989 2.00000
20 -7.1383 2.00000
21 -6.9328 2.00000
22 -6.8111 2.00000
23 -6.2481 2.00213
24 -6.1910 2.00702
25 -5.9031 1.97682
26 0.3562 0.00000
27 0.4145 0.00000
28 0.5563 0.00000
29 0.7170 0.00000
30 0.9012 0.00000
31 1.0057 0.00000
32 1.1971 0.00000
33 1.3232 0.00000
34 1.4962 0.00000
35 1.6734 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3120 2.00000
2 -23.7905 2.00000
3 -23.7722 2.00000
4 -23.2330 2.00000
5 -14.2369 2.00000
6 -13.0218 2.00000
7 -13.0031 2.00000
8 -11.0145 2.00000
9 -10.3446 2.00000
10 -9.7556 2.00000
11 -9.5358 2.00000
12 -9.2291 2.00000
13 -9.1430 2.00000
14 -8.8866 2.00000
15 -8.6503 2.00000
16 -8.4600 2.00000
17 -8.0577 2.00000
18 -7.7016 2.00000
19 -7.5997 2.00000
20 -7.1369 2.00000
21 -6.9388 2.00000
22 -6.7922 2.00000
23 -6.2400 2.00256
24 -6.1865 2.00764
25 -5.9157 2.00613
26 0.3071 0.00000
27 0.4009 0.00000
28 0.5647 0.00000
29 0.6571 0.00000
30 0.8545 0.00000
31 1.0122 0.00000
32 1.2208 0.00000
33 1.3609 0.00000
34 1.5425 0.00000
35 1.7323 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3115 2.00000
2 -23.7902 2.00000
3 -23.7719 2.00000
4 -23.2326 2.00000
5 -14.2359 2.00000
6 -13.0238 2.00000
7 -13.0032 2.00000
8 -11.0119 2.00000
9 -10.3217 2.00000
10 -9.7527 2.00000
11 -9.5729 2.00000
12 -9.2766 2.00000
13 -9.1402 2.00000
14 -8.8815 2.00000
15 -8.5635 2.00000
16 -8.4594 2.00000
17 -8.0897 2.00000
18 -7.6893 2.00000
19 -7.5986 2.00000
20 -7.1381 2.00000
21 -6.9331 2.00000
22 -6.8103 2.00000
23 -6.2447 2.00230
24 -6.1886 2.00734
25 -5.9087 1.99060
26 0.3779 0.00000
27 0.4993 0.00000
28 0.5628 0.00000
29 0.6997 0.00000
30 0.9733 0.00000
31 1.1433 0.00000
32 1.1924 0.00000
33 1.3140 0.00000
34 1.4768 0.00000
35 1.5856 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 -0.046 -0.022 0.003 0.058 0.028 -0.004
-16.761 20.567 0.059 0.028 -0.004 -0.074 -0.036 0.005
-0.046 0.059 -10.254 0.011 -0.037 12.667 -0.014 0.050
-0.022 0.028 0.011 -10.254 0.061 -0.014 12.668 -0.081
0.003 -0.004 -0.037 0.061 -10.344 0.050 -0.081 12.788
0.058 -0.074 12.667 -0.014 0.050 -15.568 0.019 -0.067
0.028 -0.036 -0.014 12.668 -0.081 0.019 -15.568 0.110
-0.004 0.005 0.050 -0.081 12.788 -0.067 0.110 -15.731
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.161 0.074 -0.010 0.065 0.030 -0.004
0.567 0.139 0.151 0.072 -0.010 0.030 0.014 -0.002
0.161 0.151 2.265 -0.026 0.073 0.282 -0.016 0.051
0.074 0.072 -0.026 2.288 -0.118 -0.015 0.286 -0.083
-0.010 -0.010 0.073 -0.118 2.444 0.051 -0.084 0.406
0.065 0.030 0.282 -0.015 0.051 0.039 -0.005 0.014
0.030 0.014 -0.016 0.286 -0.084 -0.005 0.042 -0.023
-0.004 -0.002 0.051 -0.083 0.406 0.014 -0.023 0.075
------------------------ 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 57.71494 1262.17693 -226.57865 -78.87795 -44.34279 -717.74753
Hartree 773.48327 1711.34664 576.67060 -59.31943 -35.35302 -467.62107
E(xc) -204.52134 -203.90687 -204.58704 -0.10041 -0.05340 -0.60673
Local -1412.13530 -3534.53302 -934.33441 137.04034 78.13529 1162.23895
n-local 15.09289 14.60519 15.37841 0.33126 0.42641 0.31406
augment 7.59756 6.94704 7.78000 0.01054 -0.02922 0.77447
Kinetic 751.79391 733.78330 754.11515 0.37404 0.79405 22.86379
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4410092 -2.0477361 -4.0228878 -0.5416139 -0.4226628 0.2159347
in kB -5.5131069 -3.2808364 -6.4453796 -0.8677615 -0.6771807 0.3459658
external PRESSURE = -5.0797743 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.194E+03 0.659E+02 0.362E+02 -.213E+03 -.751E+02 -.133E+01 0.190E+02 0.924E+01 0.115E-03 -.703E-03 -.210E-03
-.115E+03 -.406E+02 0.169E+03 0.117E+03 0.413E+02 -.189E+03 -.130E+01 -.979E+00 0.193E+02 0.739E-04 0.946E-04 -.336E-03
0.638E+02 0.614E+02 -.192E+03 -.573E+02 -.668E+02 0.210E+03 -.658E+01 0.545E+01 -.187E+02 0.316E-04 -.733E-04 0.545E-03
0.979E+02 -.153E+03 0.139E+02 -.111E+03 0.164E+03 -.225E+02 0.132E+02 -.109E+02 0.840E+01 -.133E-03 0.346E-03 -.702E-04
0.118E+03 0.139E+03 -.160E+02 -.121E+03 -.141E+03 0.163E+02 0.263E+01 0.219E+01 -.291E+00 0.624E-03 0.213E-03 -.942E-04
-.170E+03 0.741E+02 0.386E+02 0.173E+03 -.748E+02 -.385E+02 -.332E+01 0.813E+00 -.106E+00 -.634E-03 -.316E-03 0.886E-04
0.111E+03 -.832E+02 -.137E+03 -.112E+03 0.848E+02 0.139E+03 0.154E+01 -.166E+01 -.211E+01 0.292E-03 -.186E-03 -.270E-03
-.797E+02 -.152E+03 0.543E+02 0.821E+02 0.155E+03 -.555E+02 -.254E+01 -.269E+01 0.119E+01 -.358E-03 -.136E-03 0.154E-03
0.102E+02 0.410E+02 -.306E+02 -.102E+02 -.435E+02 0.325E+02 0.936E-03 0.252E+01 -.198E+01 0.583E-05 -.436E-04 0.179E-04
0.460E+02 0.149E+02 0.261E+02 -.484E+02 -.149E+02 -.279E+02 0.246E+01 -.482E-01 0.193E+01 -.707E-05 -.942E-05 -.512E-05
-.315E+02 0.243E+02 0.390E+02 0.328E+02 -.257E+02 -.416E+02 -.131E+01 0.140E+01 0.259E+01 0.398E-06 -.499E-04 -.394E-04
-.458E+02 0.592E+01 -.290E+02 0.478E+02 -.574E+01 0.313E+02 -.202E+01 -.298E+00 -.236E+01 0.222E-04 -.137E-04 0.370E-04
0.512E+02 -.135E+02 -.110E+02 -.543E+02 0.140E+02 0.108E+02 0.312E+01 -.443E+00 0.140E+00 -.273E-04 -.105E-04 0.365E-04
-.553E+01 -.235E+02 -.488E+02 0.672E+01 0.247E+02 0.514E+02 -.118E+01 -.122E+01 -.267E+01 0.158E-04 0.180E-04 0.449E-04
0.787E+01 -.187E+02 0.308E+02 -.723E+01 0.198E+02 -.349E+02 -.800E+00 -.957E+00 0.468E+01 0.370E-04 0.152E-04 0.448E-04
-.885E+00 -.318E+02 0.438E+02 0.257E+00 0.335E+02 -.465E+02 0.524E+00 -.167E+01 0.274E+01 0.414E-05 0.484E-04 -.275E-04
-.399E+02 -.322E+02 -.199E+02 0.421E+02 0.336E+02 0.217E+02 -.215E+01 -.143E+01 -.182E+01 -.155E-04 0.315E-04 0.142E-04
0.164E+02 -.166E+02 -.134E+02 -.173E+02 0.159E+02 0.176E+02 0.864E+00 0.101E+01 -.467E+01 0.445E-04 0.691E-05 0.103E-04
-----------------------------------------------------------------------------------------------
-.177E+01 -.101E+02 -.155E+02 -.103E-12 -.110E-12 0.604E-13 0.178E+01 0.101E+02 0.155E+02 0.923E-04 -.766E-03 -.599E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71741 2.14774 4.87145 -0.117459 0.090124 0.128591
5.55484 4.58651 4.01110 0.079242 -0.249788 0.038266
3.32455 3.55169 6.73910 -0.068423 0.044696 -0.048833
3.65416 5.88508 5.43417 0.168758 -0.028554 -0.174148
3.33877 2.20934 5.77861 0.092769 0.015407 0.029725
6.01360 3.06246 4.43637 0.055745 0.100966 -0.028624
2.97452 5.16435 6.74173 -0.046662 -0.106376 0.114373
5.03430 6.04756 4.53738 -0.116109 0.014898 0.034080
3.33230 1.03658 6.68982 -0.028838 -0.029957 -0.056526
2.15969 2.23630 4.85759 0.101984 -0.022018 0.063983
6.62259 2.41705 3.24594 0.004278 0.008772 0.028618
6.97726 3.19590 5.57156 -0.056108 -0.122190 -0.017243
1.49740 5.37218 6.67078 0.104814 -0.024206 -0.052046
3.53395 5.73972 7.99979 0.003011 -0.049496 -0.080153
3.33217 8.34760 4.14440 -0.153304 0.081831 0.523925
4.78034 6.81879 3.30059 -0.104321 0.042830 0.022423
6.05199 6.71290 5.39593 0.076857 -0.035877 0.014403
3.20102 8.19341 4.88426 0.003765 0.268938 -0.540812
-----------------------------------------------------------------------------------
total drift: 0.010594 0.002241 0.000503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2254282428 eV
energy without entropy= -91.2403270132 energy(sigma->0) = -91.23039450
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.967 0.005 4.210
2 1.237 2.974 0.005 4.216
3 1.238 2.966 0.005 4.209
4 1.236 2.973 0.005 4.214
5 0.673 0.950 0.298 1.920
6 0.672 0.954 0.303 1.929
7 0.672 0.954 0.304 1.929
8 0.673 0.956 0.304 1.934
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.155 0.001 0.000 0.156
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.144
User time (sec): 157.324
System time (sec): 0.820
Elapsed time (sec): 158.278
Maximum memory used (kb): 882580.
Average memory used (kb): N/A
Minor page faults: 111285
Major page faults: 0
Voluntary context switches: 2108