./iterations/neb0_image09_iter244_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:53:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.405- 8 1.64 6 1.64
3 0.323 0.350 0.676- 5 1.65 7 1.65
4 0.375 0.580 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.296 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.296 0.557- 6 1.49
13 0.156 0.544 0.660- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.315 0.915 0.433- 18 0.75
16 0.475 0.673 0.330- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.280 0.859 0.467- 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)
0.472531590 0.214963990 0.494192930
0.570207260 0.451100320 0.405238090
0.322552080 0.349746730 0.675554660
0.375373400 0.579716030 0.542637960
0.333375150 0.215049050 0.581701140
0.606541450 0.295820970 0.445573870
0.300544910 0.512849590 0.672519860
0.511839920 0.597000850 0.452384810
0.334140840 0.097063980 0.671808740
0.219024470 0.210714880 0.486244070
0.658974040 0.228438600 0.324360340
0.705848220 0.295767680 0.556533720
0.155811280 0.543633410 0.659527270
0.358331960 0.567043530 0.798228590
0.315420650 0.915241820 0.433311480
0.475090670 0.673002750 0.330457690
0.614839990 0.666804120 0.534066390
0.279638260 0.858559650 0.466716020
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)
0.47253159 0.21496399 0.49419293
0.57020726 0.45110032 0.40523809
0.32255208 0.34974673 0.67555466
0.37537340 0.57971603 0.54263796
0.33337515 0.21504905 0.58170114
0.60654145 0.29582097 0.44557387
0.30054491 0.51284959 0.67251986
0.51183992 0.59700085 0.45238481
0.33414084 0.09706398 0.67180874
0.21902447 0.21071488 0.48624407
0.65897404 0.22843860 0.32436034
0.70584822 0.29576768 0.55653372
0.15581128 0.54363341 0.65952727
0.35833196 0.56704353 0.79822859
0.31542065 0.91524182 0.43331148
0.47509067 0.67300275 0.33045769
0.61483999 0.66680412 0.53406639
0.27963826 0.85855965 0.46671602
position of ions in cartesian coordinates (Angst):
4.72531590 2.14963990 4.94192930
5.70207260 4.51100320 4.05238090
3.22552080 3.49746730 6.75554660
3.75373400 5.79716030 5.42637960
3.33375150 2.15049050 5.81701140
6.06541450 2.95820970 4.45573870
3.00544910 5.12849590 6.72519860
5.11839920 5.97000850 4.52384810
3.34140840 0.97063980 6.71808740
2.19024470 2.10714880 4.86244070
6.58974040 2.28438600 3.24360340
7.05848220 2.95767680 5.56533720
1.55811280 5.43633410 6.59527270
3.58331960 5.67043530 7.98228590
3.15420650 9.15241820 4.33311480
4.75090670 6.73002750 3.30457690
6.14839990 6.66804120 5.34066390
2.79638260 8.58559650 4.66716020
--------------------------------------------------------------------------------------------------------
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 1343
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) : 0.3742488E+03 (-0.1428287E+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 = 1068.20572965
-Hartree energ DENC = -2859.29235977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06392532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02017343
eigenvalues EBANDS = -267.47347037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.24881625 eV
energy without entropy = 374.22864282 energy(sigma->0) = 374.24209177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709320E+03 (-0.3583090E+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 = 1068.20572965
-Hartree energ DENC = -2859.29235977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06392532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146010
eigenvalues EBANDS = -638.38671465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31685865 eV
energy without entropy = 3.31539854 energy(sigma->0) = 3.31637194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000815E+03 (-0.9975251E+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 = 1068.20572965
-Hartree energ DENC = -2859.29235977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06392532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440142
eigenvalues EBANDS = -738.48113019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76461557 eV
energy without entropy = -96.77901699 energy(sigma->0) = -96.76941604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4526503E+01 (-0.4515908E+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 = 1068.20572965
-Hartree energ DENC = -2859.29235977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06392532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01779361
eigenvalues EBANDS = -743.01102502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29111821 eV
energy without entropy = -101.30891182 energy(sigma->0) = -101.29704941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8849504E-01 (-0.8845620E-01)
number of electron 49.9999906 magnetization
augmentation part 2.7027840 magnetization
Broyden mixing:
rms(total) = 0.22734E+01 rms(broyden)= 0.22725E+01
rms(prec ) = 0.27771E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -2859.29235977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06392532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01744242
eigenvalues EBANDS = -743.09916887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37961325 eV
energy without entropy = -101.39705567 energy(sigma->0) = -101.38542739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8692691E+01 (-0.3098189E+01)
number of electron 49.9999917 magnetization
augmentation part 2.1338262 magnetization
Broyden mixing:
rms(total) = 0.11922E+01 rms(broyden)= 0.11918E+01
rms(prec ) = 0.13248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -2961.42574353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91583335
PAW double counting = 3160.01144646 -3098.40874723
entropy T*S EENTRO = 0.01779353
eigenvalues EBANDS = -637.63838537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68692196 eV
energy without entropy = -92.70471548 energy(sigma->0) = -92.69285313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8748900E+00 (-0.1719428E+00)
number of electron 49.9999919 magnetization
augmentation part 2.0480554 magnetization
Broyden mixing:
rms(total) = 0.47971E+00 rms(broyden)= 0.47965E+00
rms(prec ) = 0.58337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1127 1.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -2987.86395390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10665068
PAW double counting = 4882.12185370 -4820.64625593
entropy T*S EENTRO = 0.01555363
eigenvalues EBANDS = -612.38676095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81203194 eV
energy without entropy = -91.82758556 energy(sigma->0) = -91.81721648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768303E+00 (-0.5445707E-01)
number of electron 49.9999919 magnetization
augmentation part 2.0665689 magnetization
Broyden mixing:
rms(total) = 0.16246E+00 rms(broyden)= 0.16244E+00
rms(prec ) = 0.22118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1942 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3003.51498317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41721679
PAW double counting = 5656.42450211 -5594.96256237
entropy T*S EENTRO = 0.01416149
eigenvalues EBANDS = -597.65441729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43520160 eV
energy without entropy = -91.44936309 energy(sigma->0) = -91.43992210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8075471E-01 (-0.1324390E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0689834 magnetization
Broyden mixing:
rms(total) = 0.42303E-01 rms(broyden)= 0.42282E-01
rms(prec ) = 0.84969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
2.4277 1.0976 1.0976 1.6770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3019.19337694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41986307
PAW double counting = 5957.61951912 -5896.21035688
entropy T*S EENTRO = 0.01414064
eigenvalues EBANDS = -582.84511675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35444689 eV
energy without entropy = -91.36858753 energy(sigma->0) = -91.35916044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8087688E-02 (-0.4418181E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0582940 magnetization
Broyden mixing:
rms(total) = 0.30044E-01 rms(broyden)= 0.30032E-01
rms(prec ) = 0.52894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6416
2.4733 2.4733 0.9455 1.1581 1.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3028.97650301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80469627
PAW double counting = 5969.85874796 -5908.46497159
entropy T*S EENTRO = 0.01451674
eigenvalues EBANDS = -573.42372640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34635920 eV
energy without entropy = -91.36087594 energy(sigma->0) = -91.35119812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4350176E-02 (-0.1193425E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0651636 magnetization
Broyden mixing:
rms(total) = 0.13196E-01 rms(broyden)= 0.13188E-01
rms(prec ) = 0.29150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
2.7958 1.9340 1.9340 0.9488 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3030.23509117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71917992
PAW double counting = 5893.51371593 -5832.07445085
entropy T*S EENTRO = 0.01445550
eigenvalues EBANDS = -572.12939954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35070938 eV
energy without entropy = -91.36516488 energy(sigma->0) = -91.35552788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3252363E-02 (-0.2846116E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0658195 magnetization
Broyden mixing:
rms(total) = 0.10815E-01 rms(broyden)= 0.10814E-01
rms(prec ) = 0.19016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7691
3.5535 2.5348 2.0270 1.1491 1.1491 0.9851 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3033.22173851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81560752
PAW double counting = 5908.44865592 -5847.00555858
entropy T*S EENTRO = 0.01442118
eigenvalues EBANDS = -569.24623011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35396174 eV
energy without entropy = -91.36838292 energy(sigma->0) = -91.35876880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3472378E-02 (-0.1325655E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0636917 magnetization
Broyden mixing:
rms(total) = 0.43000E-02 rms(broyden)= 0.42975E-02
rms(prec ) = 0.88295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8377
4.2453 2.5254 2.1633 1.4172 0.9461 1.0642 1.1702 1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3034.79501423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82955822
PAW double counting = 5907.56392938 -5846.12154703
entropy T*S EENTRO = 0.01447325
eigenvalues EBANDS = -567.68971454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35743412 eV
energy without entropy = -91.37190737 energy(sigma->0) = -91.36225854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3378411E-02 (-0.7074522E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0631041 magnetization
Broyden mixing:
rms(total) = 0.35266E-02 rms(broyden)= 0.35240E-02
rms(prec ) = 0.57161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8934
5.3884 2.6515 2.2763 1.4890 0.9239 1.0933 1.0933 1.0626 1.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3035.42522629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83563127
PAW double counting = 5913.85301946 -5852.41212276
entropy T*S EENTRO = 0.01451269
eigenvalues EBANDS = -567.06750774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36081253 eV
energy without entropy = -91.37532522 energy(sigma->0) = -91.36565009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1197188E-02 (-0.1263112E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0627258 magnetization
Broyden mixing:
rms(total) = 0.32861E-02 rms(broyden)= 0.32858E-02
rms(prec ) = 0.47441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9749
6.1373 2.7979 2.3087 1.9299 1.2118 1.2118 0.9538 0.9538 1.1222 1.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3035.58967347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83916211
PAW double counting = 5915.12633344 -5853.68660981
entropy T*S EENTRO = 0.01449647
eigenvalues EBANDS = -566.90659930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36200972 eV
energy without entropy = -91.37650619 energy(sigma->0) = -91.36684188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1479210E-02 (-0.3585689E-04)
number of electron 49.9999920 magnetization
augmentation part 2.0638365 magnetization
Broyden mixing:
rms(total) = 0.18983E-02 rms(broyden)= 0.18955E-02
rms(prec ) = 0.27014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0234
6.8999 3.2360 2.5559 1.9986 1.1600 1.1600 1.2036 0.9498 0.9498 1.0719
1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3035.46692838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82616683
PAW double counting = 5909.06484173 -5847.62246781
entropy T*S EENTRO = 0.01446781
eigenvalues EBANDS = -567.02044996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36348893 eV
energy without entropy = -91.37795674 energy(sigma->0) = -91.36831153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3710806E-03 (-0.7148627E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0638447 magnetization
Broyden mixing:
rms(total) = 0.11960E-02 rms(broyden)= 0.11955E-02
rms(prec ) = 0.15869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9963
7.0613 3.4254 2.5762 2.1748 1.6006 1.0676 1.0676 1.1333 1.1333 0.9366
0.9366 0.8417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3035.48364537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82651437
PAW double counting = 5910.31734285 -5848.87561500
entropy T*S EENTRO = 0.01448482
eigenvalues EBANDS = -567.00382252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36386001 eV
energy without entropy = -91.37834483 energy(sigma->0) = -91.36868828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2295020E-03 (-0.3395201E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0637627 magnetization
Broyden mixing:
rms(total) = 0.89681E-03 rms(broyden)= 0.89650E-03
rms(prec ) = 0.11230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0413
7.3125 4.1232 2.5960 2.4753 1.8054 1.1597 1.1597 1.0772 1.0772 0.9107
0.9107 0.9644 0.9644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3035.45015729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82497315
PAW double counting = 5909.56886479 -5848.12698604
entropy T*S EENTRO = 0.01448669
eigenvalues EBANDS = -567.03615165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36408951 eV
energy without entropy = -91.37857620 energy(sigma->0) = -91.36891841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9291681E-04 (-0.1110195E-05)
number of electron 49.9999920 magnetization
augmentation part 2.0635854 magnetization
Broyden mixing:
rms(total) = 0.37490E-03 rms(broyden)= 0.37471E-03
rms(prec ) = 0.50582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0480
7.6039 4.4164 2.7342 2.4300 1.9267 1.0250 1.0250 1.1727 1.1727 1.1352
1.1352 0.9747 0.9747 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3035.45748863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82575585
PAW double counting = 5910.40116982 -5848.95962050
entropy T*S EENTRO = 0.01448755
eigenvalues EBANDS = -567.02936737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36418243 eV
energy without entropy = -91.37866998 energy(sigma->0) = -91.36901161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3374436E-04 (-0.6900865E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0635009 magnetization
Broyden mixing:
rms(total) = 0.18672E-03 rms(broyden)= 0.18634E-03
rms(prec ) = 0.25945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0500
7.7843 4.6272 2.6885 2.6885 1.9066 1.7728 1.0095 1.0095 1.1647 1.1647
1.1061 1.1061 0.9257 0.9257 0.8705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3035.46241146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82632884
PAW double counting = 5910.62006195 -5849.17856796
entropy T*S EENTRO = 0.01448377
eigenvalues EBANDS = -567.02499216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36421617 eV
energy without entropy = -91.37869995 energy(sigma->0) = -91.36904410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1575320E-04 (-0.3025793E-06)
number of electron 49.9999920 magnetization
augmentation part 2.0635168 magnetization
Broyden mixing:
rms(total) = 0.23159E-03 rms(broyden)= 0.23155E-03
rms(prec ) = 0.28975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0422
7.9239 4.8010 2.7715 2.7715 2.0994 1.8344 1.0408 1.0408 1.2049 1.2049
1.0965 1.0965 0.9117 0.9117 0.9826 0.9826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3035.45707639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82600488
PAW double counting = 5910.53022497 -5849.08864340
entropy T*S EENTRO = 0.01448316
eigenvalues EBANDS = -567.03010598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36423193 eV
energy without entropy = -91.37871508 energy(sigma->0) = -91.36905965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3113141E-05 (-0.6120461E-07)
number of electron 49.9999920 magnetization
augmentation part 2.0635168 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.20572965
-Hartree energ DENC = -3035.45679672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82598323
PAW double counting = 5910.50499643 -5849.06338906
entropy T*S EENTRO = 0.01448392
eigenvalues EBANDS = -567.03039367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36423504 eV
energy without entropy = -91.37871896 energy(sigma->0) = -91.36906301
--------------------------------------------------------------------------------------------------------
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 -79.7051 2 -79.7206 3 -79.7333 4 -79.7451 5 -93.1446
6 -93.1395 7 -93.1625 8 -93.1471 9 -39.6728 10 -39.6479
11 -39.6927 12 -39.6512 13 -39.7004 14 -39.7069 15 -40.4300
16 -39.6868 17 -39.6690 18 -40.4327
E-fermi : -5.7155 XC(G=0): -2.6018 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3270 2.00000
2 -23.8048 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.039 -0.019 0.002 0.049 0.023 -0.002
-16.766 20.573 0.049 0.024 -0.002 -0.062 -0.030 0.003
-0.039 0.049 -10.249 0.012 -0.037 12.660 -0.017 0.049
-0.019 0.024 0.012 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.002 -0.037 0.064 -10.350 0.049 -0.086 12.796
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-0.002 0.003 0.049 -0.086 12.796 -0.066 0.116 -15.740
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.136 0.063 -0.006 0.055 0.026 -0.002
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0.136 0.126 2.262 -0.029 0.074 0.276 -0.018 0.050
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-0.002 -0.001 0.050 -0.087 0.417 0.014 -0.025 0.079
------------------------ 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 126.71960 1234.12346 -292.63944 -36.88880 -36.99353 -733.48228
Hartree 824.32424 1680.97995 530.15142 -32.98216 -23.68639 -473.68102
E(xc) -204.59062 -203.98535 -204.86124 0.05583 -0.08680 -0.66380
Local -1529.80019 -3472.13402 -827.50698 72.24868 57.38171 1181.56963
n-local 14.85917 13.97024 15.38218 -0.44395 0.31439 1.01691
augment 7.63588 6.97362 7.96736 0.00650 0.04943 0.79215
Kinetic 750.48056 729.80937 761.01759 -1.91508 3.07634 24.28480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8383037 -2.7296745 -2.9560560 0.0810245 0.0551481 -0.1636205
in kB -4.5474659 -4.3734226 -4.7361259 0.1298156 0.0883571 -0.2621491
external PRESSURE = -4.5523381 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.183E+03 0.575E+02 0.349E+02 -.199E+03 -.651E+02 -.792E+00 0.158E+02 0.765E+01 0.711E-04 0.199E-03 0.200E-03
-.129E+03 -.443E+02 0.159E+03 0.133E+03 0.458E+02 -.177E+03 -.424E+01 -.155E+01 0.175E+02 0.126E-03 0.186E-03 -.367E-03
0.836E+02 0.570E+02 -.187E+03 -.814E+02 -.626E+02 0.206E+03 -.226E+01 0.560E+01 -.190E+02 -.722E-04 -.386E-04 0.499E-03
0.884E+02 -.158E+03 0.167E+02 -.101E+03 0.168E+03 -.249E+02 0.121E+02 -.983E+01 0.814E+01 -.600E-04 0.272E-03 -.305E-05
0.114E+03 0.139E+03 -.180E+02 -.116E+03 -.141E+03 0.179E+02 0.264E+01 0.237E+01 0.981E-01 -.608E-03 0.252E-03 0.663E-03
-.166E+03 0.802E+02 0.413E+02 0.170E+03 -.816E+02 -.412E+02 -.322E+01 0.147E+01 -.138E+00 0.480E-03 0.666E-03 -.297E-03
0.106E+03 -.911E+02 -.132E+03 -.107E+03 0.929E+02 0.134E+03 0.170E+01 -.181E+01 -.221E+01 0.157E-03 -.188E-03 -.407E-04
-.760E+02 -.154E+03 0.601E+02 0.776E+02 0.158E+03 -.607E+02 -.167E+01 -.300E+01 0.655E+00 -.103E-03 -.241E-03 -.741E-05
0.927E+01 0.408E+02 -.310E+02 -.924E+01 -.434E+02 0.330E+02 -.161E-01 0.256E+01 -.195E+01 -.503E-04 -.440E-04 0.646E-04
0.451E+02 0.154E+02 0.269E+02 -.475E+02 -.155E+02 -.289E+02 0.242E+01 0.105E+00 0.203E+01 -.639E-04 0.944E-06 0.239E-04
-.289E+02 0.257E+02 0.400E+02 0.301E+02 -.271E+02 -.426E+02 -.114E+01 0.147E+01 0.264E+01 0.467E-04 0.249E-05 -.698E-04
-.453E+02 0.924E+01 -.282E+02 0.475E+02 -.924E+01 0.305E+02 -.211E+01 0.117E-01 -.235E+01 0.576E-04 0.352E-04 0.342E-04
0.507E+02 -.169E+02 -.897E+01 -.538E+02 0.175E+02 0.870E+01 0.311E+01 -.665E+00 0.286E+00 -.462E-05 -.679E-05 0.392E-04
-.647E+01 -.235E+02 -.488E+02 0.772E+01 0.247E+02 0.516E+02 -.124E+01 -.116E+01 -.271E+01 0.937E-05 0.128E-04 0.355E-04
-.747E-01 -.131E+02 0.184E+02 0.253E+01 0.170E+02 -.207E+02 -.242E+01 -.382E+01 0.228E+01 0.110E-04 -.443E-04 0.301E-04
0.301E+01 -.319E+02 0.430E+02 -.380E+01 0.336E+02 -.457E+02 0.812E+00 -.166E+01 0.266E+01 0.871E-05 0.163E-04 -.242E-04
-.389E+02 -.331E+02 -.184E+02 0.412E+02 0.346E+02 0.201E+02 -.219E+01 -.149E+01 -.174E+01 -.269E-04 0.300E-05 0.357E-05
0.221E+02 0.808E+01 -.231E+01 -.246E+02 -.120E+02 0.460E+01 0.243E+01 0.386E+01 -.226E+01 0.486E-04 0.924E-05 0.168E-04
-----------------------------------------------------------------------------------------------
-.397E+01 -.833E+01 -.115E+02 0.355E-14 -.711E-13 -.142E-13 0.396E+01 0.832E+01 0.115E+02 0.274E-04 0.109E-02 0.802E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72532 2.14964 4.94193 -0.100552 -0.051394 0.047131
5.70207 4.51100 4.05238 0.031868 -0.079031 -0.006586
3.22552 3.49747 6.75555 0.003974 0.036652 -0.003840
3.75373 5.79716 5.42638 0.028773 0.004408 -0.038211
3.33375 2.15049 5.81701 0.006847 -0.041344 -0.027215
6.06541 2.95821 4.45574 0.014074 0.054970 -0.030627
3.00545 5.12850 6.72520 -0.018455 -0.036077 0.003639
5.11840 5.97001 4.52385 -0.052349 0.026588 0.034650
3.34141 0.97064 6.71809 0.013890 0.021129 0.014193
2.19024 2.10715 4.86244 0.002456 0.009411 0.008518
6.58974 2.28439 3.24360 0.006326 -0.003869 -0.024121
7.05848 2.95768 5.56534 0.026446 0.017446 0.015792
1.55811 5.43633 6.59527 -0.030191 -0.000363 0.010951
3.58332 5.67044 7.98229 0.011557 0.011893 0.017456
3.15421 9.15242 4.33311 0.033974 0.063885 -0.049410
4.75091 6.73003 3.30458 0.024256 0.000382 -0.010413
6.14840 6.66804 5.34066 0.034452 0.019721 0.003796
2.79638 8.58560 4.66716 -0.037344 -0.054407 0.034298
-----------------------------------------------------------------------------------
total drift: -0.014791 -0.009210 0.014011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3642350386 eV
energy without entropy= -91.3787189599 energy(sigma->0) = -91.36906301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.235 2.976 0.005 4.216
5 0.672 0.955 0.305 1.932
6 0.672 0.957 0.308 1.937
7 0.673 0.957 0.306 1.937
8 0.672 0.957 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
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): 157.255
User time (sec): 156.459
System time (sec): 0.796
Elapsed time (sec): 157.392
Maximum memory used (kb): 884400.
Average memory used (kb): N/A
Minor page faults: 161968
Major page faults: 0
Voluntary context switches: 2642