./iterations/neb0_image07_iter218_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 06:40:12
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 0.475 0.228 0.496- 6 1.64 5 1.64
2 0.597 0.460 0.425- 8 1.64 6 1.65
3 0.309 0.348 0.676- 5 1.65 7 1.66
4 0.351 0.550 0.501- 7 1.64 8 1.65
5 0.335 0.216 0.581- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.299 0.453- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.291 0.511 0.649- 13 1.49 14 1.49 4 1.64 3 1.66
8 0.496 0.590 0.433- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.344 0.099 0.672- 5 1.48
10 0.223 0.203 0.485- 5 1.49
11 0.660 0.233 0.327- 6 1.49
12 0.717 0.286 0.563- 6 1.49
13 0.147 0.550 0.648- 7 1.49
14 0.367 0.580 0.757- 7 1.49
15 0.342 0.924 0.505- 18 0.75
16 0.469 0.635 0.294- 8 1.48
17 0.558 0.693 0.519- 8 1.48
18 0.314 0.868 0.546- 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)
0.474752480 0.227778270 0.496332040
0.597416320 0.460494120 0.425242250
0.308746250 0.348406460 0.675838430
0.350852280 0.549556080 0.500951930
0.334834850 0.215701010 0.581412380
0.616023800 0.299349940 0.453087400
0.290962580 0.510826370 0.649131230
0.496196490 0.589587180 0.432933410
0.343846840 0.099025010 0.672267660
0.222690630 0.202548780 0.484726130
0.659967890 0.232949820 0.327387600
0.716513050 0.286485940 0.562923780
0.147298750 0.550131330 0.648098340
0.367483590 0.580005550 0.756862090
0.341630840 0.924020680 0.504743480
0.469424000 0.634637450 0.294130240
0.557782980 0.693385420 0.519410870
0.313662270 0.867628410 0.545578490
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)
0.47475248 0.22777827 0.49633204
0.59741632 0.46049412 0.42524225
0.30874625 0.34840646 0.67583843
0.35085228 0.54955608 0.50095193
0.33483485 0.21570101 0.58141238
0.61602380 0.29934994 0.45308740
0.29096258 0.51082637 0.64913123
0.49619649 0.58958718 0.43293341
0.34384684 0.09902501 0.67226766
0.22269063 0.20254878 0.48472613
0.65996789 0.23294982 0.32738760
0.71651305 0.28648594 0.56292378
0.14729875 0.55013133 0.64809834
0.36748359 0.58000555 0.75686209
0.34163084 0.92402068 0.50474348
0.46942400 0.63463745 0.29413024
0.55778298 0.69338542 0.51941087
0.31366227 0.86762841 0.54557849
position of ions in cartesian coordinates (Angst):
4.74752480 2.27778270 4.96332040
5.97416320 4.60494120 4.25242250
3.08746250 3.48406460 6.75838430
3.50852280 5.49556080 5.00951930
3.34834850 2.15701010 5.81412380
6.16023800 2.99349940 4.53087400
2.90962580 5.10826370 6.49131230
4.96196490 5.89587180 4.32933410
3.43846840 0.99025010 6.72267660
2.22690630 2.02548780 4.84726130
6.59967890 2.32949820 3.27387600
7.16513050 2.86485940 5.62923780
1.47298750 5.50131330 6.48098340
3.67483590 5.80005550 7.56862090
3.41630840 9.24020680 5.04743480
4.69424000 6.34637450 2.94130240
5.57782980 6.93385420 5.19410870
3.13662270 8.67628410 5.45578490
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4068 (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 : 632
total energy-change (2. order) : 0.3709256E+03 (-0.1432134E+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 = 1093.98494069
-Hartree energ DENC = -2885.97465469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13173142
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00203070
eigenvalues EBANDS = -269.93921562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.92558909 eV
energy without entropy = 370.92761979 energy(sigma->0) = 370.92626599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3671858E+03 (-0.3552394E+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 = 1093.98494069
-Hartree energ DENC = -2885.97465469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13173142
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01277944
eigenvalues EBANDS = -637.13983568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.73977917 eV
energy without entropy = 3.72699973 energy(sigma->0) = 3.73551935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1001608E+03 (-0.9986097E+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 = 1093.98494069
-Hartree energ DENC = -2885.97465469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13173142
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01535112
eigenvalues EBANDS = -737.30320641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.42101987 eV
energy without entropy = -96.43637099 energy(sigma->0) = -96.42613691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4649170E+01 (-0.4636636E+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 = 1093.98494069
-Hartree energ DENC = -2885.97465469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13173142
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01909909
eigenvalues EBANDS = -741.95612466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07019015 eV
energy without entropy = -101.08928925 energy(sigma->0) = -101.07655652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9398535E-01 (-0.9393213E-01)
number of electron 50.0000041 magnetization
augmentation part 2.6903362 magnetization
Broyden mixing:
rms(total) = 0.22596E+01 rms(broyden)= 0.22587E+01
rms(prec ) = 0.27617E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -2885.97465469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13173142
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01878388
eigenvalues EBANDS = -742.04979480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16417551 eV
energy without entropy = -101.18295939 energy(sigma->0) = -101.17043680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8594576E+01 (-0.3064188E+01)
number of electron 50.0000032 magnetization
augmentation part 2.1217188 magnetization
Broyden mixing:
rms(total) = 0.11831E+01 rms(broyden)= 0.11828E+01
rms(prec ) = 0.13150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -2987.21998365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93318090
PAW double counting = 3144.83965377 -3083.21252447
entropy T*S EENTRO = 0.02019763
eigenvalues EBANDS = -637.55021514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56959908 eV
energy without entropy = -92.58979671 energy(sigma->0) = -92.57633162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8462908E+00 (-0.1734042E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0360990 magnetization
Broyden mixing:
rms(total) = 0.47965E+00 rms(broyden)= 0.47959E+00
rms(prec ) = 0.58323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1159 1.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3013.42206724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08651153
PAW double counting = 4840.06776155 -4778.55775905
entropy T*S EENTRO = 0.01855754
eigenvalues EBANDS = -612.53640449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72330827 eV
energy without entropy = -91.74186580 energy(sigma->0) = -91.72949411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3728016E+00 (-0.5446976E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0566364 magnetization
Broyden mixing:
rms(total) = 0.16128E+00 rms(broyden)= 0.16127E+00
rms(prec ) = 0.22027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1935 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3028.90994663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37556652
PAW double counting = 5605.96082286 -5544.45866868
entropy T*S EENTRO = 0.01627024
eigenvalues EBANDS = -597.95464289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35050670 eV
energy without entropy = -91.36677694 energy(sigma->0) = -91.35593011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8073595E-01 (-0.1301525E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0574645 magnetization
Broyden mixing:
rms(total) = 0.41991E-01 rms(broyden)= 0.41970E-01
rms(prec ) = 0.84573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5735
2.4360 1.0920 1.0920 1.6741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3044.63072442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37478305
PAW double counting = 5903.54684891 -5842.10018809
entropy T*S EENTRO = 0.01572497
eigenvalues EBANDS = -583.09630705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26977075 eV
energy without entropy = -91.28549572 energy(sigma->0) = -91.27501240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8659033E-02 (-0.3941550E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0479968 magnetization
Broyden mixing:
rms(total) = 0.28391E-01 rms(broyden)= 0.28381E-01
rms(prec ) = 0.51878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
2.4876 2.4876 0.9605 1.1583 1.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3054.14194372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74529778
PAW double counting = 5916.66987009 -5855.23429861
entropy T*S EENTRO = 0.01624424
eigenvalues EBANDS = -573.93637338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26111171 eV
energy without entropy = -91.27735595 energy(sigma->0) = -91.26652646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4360174E-02 (-0.1100323E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0544642 magnetization
Broyden mixing:
rms(total) = 0.14084E-01 rms(broyden)= 0.14076E-01
rms(prec ) = 0.29572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
2.7454 1.9430 1.7488 0.9709 1.1659 1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3055.80496025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67194702
PAW double counting = 5838.10294560 -5776.62355242
entropy T*S EENTRO = 0.01652070
eigenvalues EBANDS = -572.24846442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26547189 eV
energy without entropy = -91.28199258 energy(sigma->0) = -91.27097879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2967805E-02 (-0.2434078E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0536748 magnetization
Broyden mixing:
rms(total) = 0.87488E-02 rms(broyden)= 0.87481E-02
rms(prec ) = 0.18252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7946
3.6577 2.5615 2.0475 1.1467 1.1467 0.9688 1.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3058.65857732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77336692
PAW double counting = 5860.13728000 -5798.65829062
entropy T*S EENTRO = 0.01634823
eigenvalues EBANDS = -569.49865879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26843969 eV
energy without entropy = -91.28478792 energy(sigma->0) = -91.27388910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3824339E-02 (-0.1439299E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0529937 magnetization
Broyden mixing:
rms(total) = 0.54568E-02 rms(broyden)= 0.54550E-02
rms(prec ) = 0.98044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
3.7258 2.4196 2.1673 0.9370 1.1389 1.1389 1.1940 1.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3060.33356712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77957271
PAW double counting = 5852.63277057 -5791.14876930
entropy T*S EENTRO = 0.01634389
eigenvalues EBANDS = -567.83870668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27226403 eV
energy without entropy = -91.28860792 energy(sigma->0) = -91.27771199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.2911942E-02 (-0.7938432E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0533476 magnetization
Broyden mixing:
rms(total) = 0.43032E-02 rms(broyden)= 0.43010E-02
rms(prec ) = 0.70187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
5.0577 2.5545 2.3259 1.1313 1.1313 0.9227 1.0658 1.1790 1.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3060.73951447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78064969
PAW double counting = 5856.14849690 -5794.66569364
entropy T*S EENTRO = 0.01667548
eigenvalues EBANDS = -567.43588182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27517597 eV
energy without entropy = -91.29185146 energy(sigma->0) = -91.28073447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1615378E-02 (-0.3418291E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0523370 magnetization
Broyden mixing:
rms(total) = 0.34149E-02 rms(broyden)= 0.34137E-02
rms(prec ) = 0.50457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
5.7606 2.7325 2.1810 1.9393 1.1258 1.1258 0.9443 0.9443 0.9509 0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3061.13304308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79051180
PAW double counting = 5861.90501534 -5800.42555647
entropy T*S EENTRO = 0.01662225
eigenvalues EBANDS = -567.05043309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27679135 eV
energy without entropy = -91.29341360 energy(sigma->0) = -91.28233210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1100776E-02 (-0.1889591E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0522812 magnetization
Broyden mixing:
rms(total) = 0.15924E-02 rms(broyden)= 0.15910E-02
rms(prec ) = 0.26215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9889
6.8299 3.1018 2.5329 1.9967 1.1698 1.1698 0.9339 1.0860 1.0424 1.0074
1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3061.12675661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78395518
PAW double counting = 5859.52869533 -5798.04873893
entropy T*S EENTRO = 0.01653787
eigenvalues EBANDS = -567.05167686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27789213 eV
energy without entropy = -91.29443000 energy(sigma->0) = -91.28340475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7949796E-03 (-0.1152291E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0528008 magnetization
Broyden mixing:
rms(total) = 0.12447E-02 rms(broyden)= 0.12440E-02
rms(prec ) = 0.17031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9928
7.0258 3.4031 2.4924 2.2269 1.5998 1.1501 1.1501 0.9870 0.9870 0.9129
0.9894 0.9894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3061.04851653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77874849
PAW double counting = 5858.29393161 -5796.81255027
entropy T*S EENTRO = 0.01651237
eigenvalues EBANDS = -567.12690465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27868711 eV
energy without entropy = -91.29519947 energy(sigma->0) = -91.28419123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2691119E-03 (-0.2147630E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0527445 magnetization
Broyden mixing:
rms(total) = 0.66660E-03 rms(broyden)= 0.66653E-03
rms(prec ) = 0.88079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1013
7.5675 4.2455 2.7601 2.4599 1.8172 1.0253 1.0253 1.1759 1.1759 1.1031
1.1031 0.9546 0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3061.03587429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77777406
PAW double counting = 5856.90632007 -5795.42474703
entropy T*S EENTRO = 0.01653720
eigenvalues EBANDS = -567.13905811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27895622 eV
energy without entropy = -91.29549342 energy(sigma->0) = -91.28446862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.1315956E-03 (-0.2553290E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0525631 magnetization
Broyden mixing:
rms(total) = 0.41884E-03 rms(broyden)= 0.41833E-03
rms(prec ) = 0.54859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0457
7.6172 4.4415 2.5851 2.4844 1.9088 1.0379 1.0379 1.3752 1.1633 1.1633
1.0071 1.0071 0.9055 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3061.03216510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77813015
PAW double counting = 5857.49393190 -5796.01241829
entropy T*S EENTRO = 0.01655997
eigenvalues EBANDS = -567.14321833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27908781 eV
energy without entropy = -91.29564778 energy(sigma->0) = -91.28460780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1765528E-04 (-0.2283774E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0525923 magnetization
Broyden mixing:
rms(total) = 0.19913E-03 rms(broyden)= 0.19908E-03
rms(prec ) = 0.27401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0467
7.8408 4.5877 2.7723 2.3757 1.9775 1.4058 1.4058 1.0454 1.0454 1.1710
1.1710 1.0094 1.0094 0.9210 0.9616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3061.02746702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77801411
PAW double counting = 5857.75474727 -5796.27323411
entropy T*S EENTRO = 0.01654101
eigenvalues EBANDS = -567.14779861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27910547 eV
energy without entropy = -91.29564648 energy(sigma->0) = -91.28461914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1544182E-04 (-0.3342316E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0526222 magnetization
Broyden mixing:
rms(total) = 0.14924E-03 rms(broyden)= 0.14895E-03
rms(prec ) = 0.19918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0484
7.9028 4.8368 2.7819 2.6094 1.8617 1.5915 1.5915 1.0633 1.0633 1.1880
1.1880 1.1710 1.0431 1.0431 0.9082 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3061.02908106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77815829
PAW double counting = 5857.72445758 -5796.24299899
entropy T*S EENTRO = 0.01653079
eigenvalues EBANDS = -567.14627941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27912091 eV
energy without entropy = -91.29565170 energy(sigma->0) = -91.28463117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.7175470E-05 (-0.9823226E-07)
number of electron 50.0000033 magnetization
augmentation part 2.0526222 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.98494069
-Hartree energ DENC = -3061.03038870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77816919
PAW double counting = 5857.76514884 -5796.28381406
entropy T*S EENTRO = 0.01653880
eigenvalues EBANDS = -567.14487404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27912809 eV
energy without entropy = -91.29566689 energy(sigma->0) = -91.28464102
--------------------------------------------------------------------------------------------------------
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 -79.7553 2 -79.7354 3 -79.6485 4 -79.7599 5 -93.1079
6 -93.1897 7 -93.1659 8 -93.1752 9 -39.6537 10 -39.6470
11 -39.6781 12 -39.6511 13 -39.7301 14 -39.7136 15 -40.5710
16 -39.7508 17 -39.7238 18 -40.5549
E-fermi : -5.7250 XC(G=0): -2.5793 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3375 2.00000
2 -23.8154 2.00000
3 -23.7803 2.00000
4 -23.2572 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
13.693 -16.778 -0.029 -0.021 -0.001 0.036 0.026 0.001
-16.778 20.589 0.037 0.026 0.001 -0.047 -0.033 -0.001
-0.029 0.037 -10.255 0.013 -0.040 12.669 -0.017 0.054
-0.021 0.026 0.013 -10.261 0.061 -0.017 12.677 -0.082
-0.001 0.001 -0.040 0.061 -10.367 0.054 -0.082 12.818
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0.026 -0.033 -0.017 12.677 -0.082 0.023 -15.582 0.110
0.001 -0.001 0.054 -0.082 12.818 -0.072 0.110 -15.771
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.101 0.070 0.002 0.041 0.028 0.001
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0.002 0.002 0.078 -0.121 2.487 0.055 -0.084 0.426
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0.001 0.000 0.055 -0.084 0.426 0.016 -0.024 0.081
------------------------ 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 330.25487 1146.73795 -383.01000 -73.04458 -141.80950 -683.39882
Hartree 983.61513 1620.67802 456.73817 -53.80414 -91.61168 -444.22808
E(xc) -204.40777 -203.98169 -204.80648 0.03652 -0.18145 -0.61208
Local -1888.78135 -3328.27746 -664.17038 127.89614 226.05666 1104.24823
n-local 14.81812 14.62872 15.89960 -0.78282 0.83364 1.04005
augment 7.39432 6.96969 7.87708 0.07793 0.13285 0.71652
Kinetic 746.35164 733.18639 760.90879 -0.26145 6.59616 21.99336
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2219877 -2.5253215 -3.0301634 0.1175860 0.0166657 -0.2408127
in kB -5.1621957 -4.0460129 -4.8548591 0.1883936 0.0267014 -0.3858246
external PRESSURE = -4.6876892 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
-----------------------------------------------------------------------------------------------
-.373E+02 0.175E+03 0.591E+02 0.370E+02 -.186E+03 -.676E+02 0.362E+00 0.119E+02 0.854E+01 0.850E-04 -.175E-03 -.120E-03
-.186E+03 -.664E+02 0.983E+02 0.202E+03 0.723E+02 -.105E+03 -.163E+02 -.604E+01 0.692E+01 0.214E-03 0.688E-04 -.153E-03
0.964E+02 0.532E+02 -.207E+03 -.977E+02 -.587E+02 0.230E+03 0.119E+01 0.576E+01 -.232E+02 -.227E-03 0.896E-04 -.156E-03
0.129E+03 -.123E+03 0.849E+02 -.145E+03 0.123E+03 -.101E+03 0.163E+02 -.300E+00 0.157E+02 -.490E-04 0.224E-03 -.816E-04
0.102E+03 0.147E+03 -.182E+02 -.104E+03 -.150E+03 0.185E+02 0.266E+01 0.269E+01 -.184E+00 -.104E-03 -.330E-03 -.711E-04
-.164E+03 0.887E+02 0.379E+02 0.167E+03 -.904E+02 -.382E+02 -.303E+01 0.170E+01 0.287E+00 0.121E-03 0.379E-03 -.137E-03
0.101E+03 -.107E+03 -.126E+03 -.102E+03 0.109E+03 0.128E+03 0.717E+00 -.251E+01 -.153E+01 -.814E-05 0.403E-03 -.554E-04
-.513E+02 -.159E+03 0.792E+02 0.519E+02 0.162E+03 -.799E+02 -.741E+00 -.323E+01 0.657E+00 0.117E-03 -.196E-03 -.127E-04
0.603E+01 0.404E+02 -.322E+02 -.582E+01 -.429E+02 0.343E+02 -.191E+00 0.256E+01 -.198E+01 -.148E-04 -.781E-04 0.163E-04
0.439E+02 0.195E+02 0.279E+02 -.463E+02 -.198E+02 -.300E+02 0.240E+01 0.276E+00 0.206E+01 -.242E-04 -.237E-04 -.749E-05
-.268E+02 0.261E+02 0.413E+02 0.278E+02 -.275E+02 -.440E+02 -.926E+00 0.143E+01 0.270E+01 0.156E-04 -.843E-06 -.328E-04
-.435E+02 0.127E+02 -.285E+02 0.455E+02 -.130E+02 0.308E+02 -.212E+01 0.248E+00 -.230E+01 0.213E-04 0.214E-04 0.465E-05
0.490E+02 -.197E+02 -.115E+02 -.520E+02 0.205E+02 0.115E+02 0.307E+01 -.856E+00 0.384E-01 -.107E-04 0.258E-04 0.296E-04
-.111E+02 -.289E+02 -.459E+02 0.127E+02 0.304E+02 0.482E+02 -.161E+01 -.144E+01 -.229E+01 0.228E-05 0.660E-04 0.383E-04
-.567E+00 -.919E+01 0.148E+02 0.246E+01 0.129E+02 -.176E+02 -.189E+01 -.379E+01 0.275E+01 0.182E-04 -.186E-04 0.284E-04
0.303E+01 -.259E+02 0.488E+02 -.362E+01 0.270E+02 -.518E+02 0.583E+00 -.959E+00 0.302E+01 0.180E-04 0.152E-04 -.228E-04
-.274E+02 -.414E+02 -.173E+02 0.288E+02 0.437E+02 0.192E+02 -.131E+01 -.223E+01 -.188E+01 -.254E-04 0.177E-04 -.515E-05
0.163E+02 0.961E+01 -.120E+02 -.182E+02 -.134E+02 0.147E+02 0.189E+01 0.379E+01 -.276E+01 0.343E-04 0.122E-04 0.179E-04
-----------------------------------------------------------------------------------------------
-.113E+01 -.896E+01 -.654E+01 -.462E-13 0.853E-13 0.142E-13 0.112E+01 0.898E+01 0.656E+01 0.183E-03 0.499E-03 -.720E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74752 2.27778 4.96332 0.030441 0.034439 0.037031
5.97416 4.60494 4.25242 -0.107105 -0.098595 0.040998
3.08746 3.48406 6.75838 -0.030005 0.261831 -0.103945
3.50852 5.49556 5.00952 0.170732 0.053046 -0.143462
3.34835 2.15701 5.81412 -0.023773 0.045406 0.130096
6.16024 2.99350 4.53087 0.045633 -0.001039 0.003327
2.90963 5.10826 6.49131 -0.068462 -0.168230 0.191324
4.96196 5.89587 4.32933 -0.119647 -0.047572 0.019282
3.43847 0.99025 6.72268 0.020726 0.032413 0.046066
2.22691 2.02549 4.84726 0.002310 -0.054261 -0.075145
6.59968 2.32950 3.27388 0.041276 0.053037 0.035822
7.16513 2.86486 5.62924 -0.075124 -0.074258 -0.064935
1.47299 5.50131 6.48098 0.042743 -0.099735 0.047243
3.67484 5.80006 7.56862 -0.032490 0.028720 -0.043638
3.41631 9.24021 5.04743 0.003079 -0.071356 -0.043398
4.69424 6.34637 2.94130 -0.010706 0.074923 0.009574
5.57783 6.93385 5.19411 0.124673 0.064740 -0.052407
3.13662 8.67628 5.45578 -0.014299 -0.033509 -0.033833
-----------------------------------------------------------------------------------
total drift: -0.006856 0.025092 0.017307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2791280860 eV
energy without entropy= -91.2956668859 energy(sigma->0) = -91.28464102
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.980 0.004 4.217
2 1.236 2.974 0.005 4.215
3 1.240 2.960 0.006 4.206
4 1.240 2.964 0.006 4.209
5 0.674 0.957 0.305 1.936
6 0.671 0.950 0.306 1.927
7 0.675 0.956 0.299 1.930
8 0.675 0.956 0.303 1.933
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.11
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.058
User time (sec): 159.234
System time (sec): 0.824
Elapsed time (sec): 160.283
Maximum memory used (kb): 895180.
Average memory used (kb): N/A
Minor page faults: 169769
Major page faults: 0
Voluntary context switches: 2316