./iterations/neb0_image06_iter235_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 07:27:54
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 0.231 0.490- 5 1.64 6 1.64
2 0.578 0.481 0.485- 6 1.63 8 1.64
3 0.289 0.351 0.651- 5 1.64 7 1.64
4 0.329 0.578 0.502- 7 1.67 8 1.73
5 0.329 0.218 0.565- 9 1.47 10 1.48 3 1.64 1 1.64
6 0.608 0.323 0.462- 12 1.47 11 1.47 2 1.63 1 1.64
7 0.284 0.515 0.650- 14 1.49 13 1.50 3 1.64 4 1.67
8 0.490 0.614 0.448- 16 1.48 17 1.51 2 1.64 4 1.73
9 0.335 0.107 0.662- 5 1.47
10 0.227 0.190 0.462- 5 1.48
11 0.649 0.306 0.321- 6 1.47
12 0.713 0.289 0.560- 6 1.47
13 0.146 0.546 0.700- 7 1.50
14 0.384 0.574 0.743- 7 1.49
15 0.388 0.812 0.525-
16 0.472 0.644 0.304- 8 1.48
17 0.591 0.717 0.494- 8 1.51
18 0.322 0.776 0.506-
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)
0.474513750 0.231261830 0.490470720
0.578466940 0.481279610 0.485099020
0.289098110 0.351028300 0.650640140
0.329414320 0.577773410 0.502183130
0.329333310 0.217507550 0.564982280
0.608042810 0.322545480 0.462035020
0.283883300 0.515001620 0.650151600
0.490237840 0.614020560 0.448346000
0.334585020 0.107373550 0.662214010
0.226930320 0.190013680 0.461729830
0.649385860 0.306067210 0.321417420
0.712869520 0.289287600 0.559729140
0.145930690 0.545601180 0.699688300
0.384212050 0.574455580 0.742874070
0.388477660 0.811769240 0.524878030
0.472341100 0.643785580 0.304300280
0.590640330 0.717256740 0.494476520
0.321723030 0.776489250 0.505842660
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)
0.47451375 0.23126183 0.49047072
0.57846694 0.48127961 0.48509902
0.28909811 0.35102830 0.65064014
0.32941432 0.57777341 0.50218313
0.32933331 0.21750755 0.56498228
0.60804281 0.32254548 0.46203502
0.28388330 0.51500162 0.65015160
0.49023784 0.61402056 0.44834600
0.33458502 0.10737355 0.66221401
0.22693032 0.19001368 0.46172983
0.64938586 0.30606721 0.32141742
0.71286952 0.28928760 0.55972914
0.14593069 0.54560118 0.69968830
0.38421205 0.57445558 0.74287407
0.38847766 0.81176924 0.52487803
0.47234110 0.64378558 0.30430028
0.59064033 0.71725674 0.49447652
0.32172303 0.77648925 0.50584266
position of ions in cartesian coordinates (Angst):
4.74513750 2.31261830 4.90470720
5.78466940 4.81279610 4.85099020
2.89098110 3.51028300 6.50640140
3.29414320 5.77773410 5.02183130
3.29333310 2.17507550 5.64982280
6.08042810 3.22545480 4.62035020
2.83883300 5.15001620 6.50151600
4.90237840 6.14020560 4.48346000
3.34585020 1.07373550 6.62214010
2.26930320 1.90013680 4.61729830
6.49385860 3.06067210 3.21417420
7.12869520 2.89287600 5.59729140
1.45930690 5.45601180 6.99688300
3.84212050 5.74455580 7.42874070
3.88477660 8.11769240 5.24878030
4.72341100 6.43785580 3.04300280
5.90640330 7.17256740 4.94476520
3.21723030 7.76489250 5.05842660
--------------------------------------------------------------------------------------------------------
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 1351
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3703022E+03 (-0.1435275E+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 = 1145.13447127
-Hartree energ DENC = -2937.22130233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43364042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01046072
eigenvalues EBANDS = -270.75900835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.30215829 eV
energy without entropy = 370.31261901 energy(sigma->0) = 370.30564519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3664351E+03 (-0.3542876E+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 = 1145.13447127
-Hartree energ DENC = -2937.22130233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43364042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00363302
eigenvalues EBANDS = -637.20815713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86710325 eV
energy without entropy = 3.86347023 energy(sigma->0) = 3.86589224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9928127E+02 (-0.9891445E+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 = 1145.13447127
-Hartree energ DENC = -2937.22130233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43364042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02035254
eigenvalues EBANDS = -736.50614373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41416384 eV
energy without entropy = -95.43451638 energy(sigma->0) = -95.42094802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4733140E+01 (-0.4718404E+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 = 1145.13447127
-Hartree energ DENC = -2937.22130233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43364042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02973128
eigenvalues EBANDS = -741.24866284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14730420 eV
energy without entropy = -100.17703548 energy(sigma->0) = -100.15721463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9884134E-01 (-0.9878643E-01)
number of electron 50.0000157 magnetization
augmentation part 2.6811775 magnetization
Broyden mixing:
rms(total) = 0.22491E+01 rms(broyden)= 0.22482E+01
rms(prec ) = 0.27505E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -2937.22130233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43364042
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02936337
eigenvalues EBANDS = -741.34713627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24614554 eV
energy without entropy = -100.27550892 energy(sigma->0) = -100.25593333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8530229E+01 (-0.2998445E+01)
number of electron 50.0000131 magnetization
augmentation part 2.1143292 magnetization
Broyden mixing:
rms(total) = 0.11791E+01 rms(broyden)= 0.11787E+01
rms(prec ) = 0.13107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3037.94372935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13508901
PAW double counting = 3130.51778542 -3068.86772527
entropy T*S EENTRO = 0.01788183
eigenvalues EBANDS = -637.34484113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71591702 eV
energy without entropy = -91.73379885 energy(sigma->0) = -91.72187763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8350665E+00 (-0.1743439E+00)
number of electron 50.0000128 magnetization
augmentation part 2.0245710 magnetization
Broyden mixing:
rms(total) = 0.48070E+00 rms(broyden)= 0.48063E+00
rms(prec ) = 0.58570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.1213 1.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3064.28494105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24441104
PAW double counting = 4812.57922635 -4751.04360641
entropy T*S EENTRO = 0.01523869
eigenvalues EBANDS = -612.16080163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88085055 eV
energy without entropy = -90.89608924 energy(sigma->0) = -90.88593011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3755093E+00 (-0.5771362E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0480832 magnetization
Broyden mixing:
rms(total) = 0.16521E+00 rms(broyden)= 0.16519E+00
rms(prec ) = 0.22590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.1765 1.1078 1.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3079.61283117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48075081
PAW double counting = 5546.02252486 -5484.48146826
entropy T*S EENTRO = 0.01383088
eigenvalues EBANDS = -597.69777090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50534130 eV
energy without entropy = -90.51917218 energy(sigma->0) = -90.50995159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8664458E-01 (-0.1283971E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0485251 magnetization
Broyden mixing:
rms(total) = 0.43261E-01 rms(broyden)= 0.43239E-01
rms(prec ) = 0.87168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
2.3754 1.0880 1.0880 1.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3095.84769754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48162711
PAW double counting = 5838.50736786 -5777.02305192
entropy T*S EENTRO = 0.01363408
eigenvalues EBANDS = -582.32019878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41869672 eV
energy without entropy = -90.43233080 energy(sigma->0) = -90.42324141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1005064E-01 (-0.3390963E-02)
number of electron 50.0000129 magnetization
augmentation part 2.0401798 magnetization
Broyden mixing:
rms(total) = 0.28424E-01 rms(broyden)= 0.28415E-01
rms(prec ) = 0.54849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
2.4842 2.4842 0.9562 1.1475 1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3104.46756271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82391460
PAW double counting = 5861.00141638 -5799.52810363
entropy T*S EENTRO = 0.01374791
eigenvalues EBANDS = -574.02168111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40864607 eV
energy without entropy = -90.42239399 energy(sigma->0) = -90.41322871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3872584E-02 (-0.9541187E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0460440 magnetization
Broyden mixing:
rms(total) = 0.15157E-01 rms(broyden)= 0.15149E-01
rms(prec ) = 0.31393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
2.6940 1.9697 1.4505 0.9955 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3107.42551129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80353994
PAW double counting = 5783.50292174 -5721.98940295
entropy T*S EENTRO = 0.01378690
eigenvalues EBANDS = -571.08747546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41251866 eV
energy without entropy = -90.42630556 energy(sigma->0) = -90.41711429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2406061E-02 (-0.3259448E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0428659 magnetization
Broyden mixing:
rms(total) = 0.86127E-02 rms(broyden)= 0.86088E-02
rms(prec ) = 0.20550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6788
3.2275 2.4663 1.8945 1.1096 1.1096 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3110.14889673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91117777
PAW double counting = 5810.99169811 -5749.48314588
entropy T*S EENTRO = 0.01378477
eigenvalues EBANDS = -568.46916523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41492472 eV
energy without entropy = -90.42870949 energy(sigma->0) = -90.41951964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3799949E-02 (-0.1946682E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0449201 magnetization
Broyden mixing:
rms(total) = 0.76941E-02 rms(broyden)= 0.76920E-02
rms(prec ) = 0.12842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
3.5412 2.3894 2.3894 0.9367 1.1189 1.1189 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3111.62735326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89377737
PAW double counting = 5788.75325840 -5727.22947369
entropy T*S EENTRO = 0.01379352
eigenvalues EBANDS = -566.99234947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41872467 eV
energy without entropy = -90.43251819 energy(sigma->0) = -90.42332251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3129761E-02 (-0.1063178E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0436614 magnetization
Broyden mixing:
rms(total) = 0.35701E-02 rms(broyden)= 0.35658E-02
rms(prec ) = 0.68554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8438
5.1520 2.6718 2.1910 1.3312 0.9189 1.1172 1.1172 1.0476 1.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3112.61754038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91804580
PAW double counting = 5799.63140875 -5738.11230935
entropy T*S EENTRO = 0.01378237
eigenvalues EBANDS = -566.02486409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42185443 eV
energy without entropy = -90.43563679 energy(sigma->0) = -90.42644855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2117265E-02 (-0.3180775E-04)
number of electron 50.0000129 magnetization
augmentation part 2.0432003 magnetization
Broyden mixing:
rms(total) = 0.36808E-02 rms(broyden)= 0.36801E-02
rms(prec ) = 0.54195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9010
5.9541 2.7112 2.3028 1.8450 1.1033 1.1033 0.9354 0.9354 1.0598 1.0598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3112.91151129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91691754
PAW double counting = 5801.59613638 -5740.07766942
entropy T*S EENTRO = 0.01378597
eigenvalues EBANDS = -565.73125335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42397169 eV
energy without entropy = -90.43775766 energy(sigma->0) = -90.42856702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1602091E-02 (-0.3383511E-04)
number of electron 50.0000129 magnetization
augmentation part 2.0433979 magnetization
Broyden mixing:
rms(total) = 0.18458E-02 rms(broyden)= 0.18436E-02
rms(prec ) = 0.28658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0130
6.7487 3.2049 2.6036 1.9480 1.0798 1.0798 1.3645 1.1295 1.1295 0.8957
0.9595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3112.97450368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91338736
PAW double counting = 5801.33171882 -5739.81322710
entropy T*S EENTRO = 0.01378684
eigenvalues EBANDS = -565.66635848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42557379 eV
energy without entropy = -90.43936062 energy(sigma->0) = -90.43016940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.8064979E-03 (-0.1146643E-04)
number of electron 50.0000129 magnetization
augmentation part 2.0438562 magnetization
Broyden mixing:
rms(total) = 0.12588E-02 rms(broyden)= 0.12580E-02
rms(prec ) = 0.16260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9954
7.1294 3.5146 2.5956 2.0040 1.5496 1.0252 1.0252 1.1268 1.1268 0.9307
0.9584 0.9584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3112.87725548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90667612
PAW double counting = 5799.92434638 -5738.40518606
entropy T*S EENTRO = 0.01377890
eigenvalues EBANDS = -565.75836260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42638028 eV
energy without entropy = -90.44015918 energy(sigma->0) = -90.43097325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1992324E-03 (-0.1938005E-05)
number of electron 50.0000129 magnetization
augmentation part 2.0438753 magnetization
Broyden mixing:
rms(total) = 0.84876E-03 rms(broyden)= 0.84865E-03
rms(prec ) = 0.11015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0907
7.5280 4.1385 2.6185 2.6185 1.7215 1.0802 1.0802 1.1593 1.1593 0.9310
0.9310 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3112.85966661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90575909
PAW double counting = 5799.81448982 -5738.29532235
entropy T*S EENTRO = 0.01377909
eigenvalues EBANDS = -565.77524103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42657952 eV
energy without entropy = -90.44035861 energy(sigma->0) = -90.43117255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.1591644E-03 (-0.2525816E-05)
number of electron 50.0000129 magnetization
augmentation part 2.0437079 magnetization
Broyden mixing:
rms(total) = 0.23452E-03 rms(broyden)= 0.23410E-03
rms(prec ) = 0.33769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0597
7.6846 4.3958 2.5979 2.5700 1.7234 1.5354 1.0697 1.0697 1.1507 1.1507
0.9355 0.9104 1.0210 1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3112.84486080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90534409
PAW double counting = 5799.96369113 -5738.44468503
entropy T*S EENTRO = 0.01378002
eigenvalues EBANDS = -565.78963055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42673868 eV
energy without entropy = -90.44051870 energy(sigma->0) = -90.43133202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1962392E-04 (-0.3393689E-06)
number of electron 50.0000129 magnetization
augmentation part 2.0436848 magnetization
Broyden mixing:
rms(total) = 0.22127E-03 rms(broyden)= 0.22115E-03
rms(prec ) = 0.28761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0790
7.8321 4.6842 2.5667 2.5667 2.3217 1.6405 1.0779 1.0779 1.1872 1.1872
1.0888 1.0888 0.9093 0.9779 0.9779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3112.85160098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90585079
PAW double counting = 5800.32414040 -5738.80514239
entropy T*S EENTRO = 0.01377858
eigenvalues EBANDS = -565.78340717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42675830 eV
energy without entropy = -90.44053688 energy(sigma->0) = -90.43135116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1740235E-04 (-0.2057945E-06)
number of electron 50.0000129 magnetization
augmentation part 2.0436981 magnetization
Broyden mixing:
rms(total) = 0.13139E-03 rms(broyden)= 0.13136E-03
rms(prec ) = 0.16712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0538
7.9479 4.9072 2.8258 2.6613 2.1299 1.7992 1.0740 1.0740 1.1456 1.1456
1.1131 1.1131 0.9138 0.9138 1.0481 1.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3112.85382521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90600663
PAW double counting = 5800.17575919 -5738.65674692
entropy T*S EENTRO = 0.01377767
eigenvalues EBANDS = -565.78136954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42677571 eV
energy without entropy = -90.44055338 energy(sigma->0) = -90.43136826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3004742E-05 (-0.4855456E-07)
number of electron 50.0000129 magnetization
augmentation part 2.0436981 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.13447127
-Hartree energ DENC = -3112.85286214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90592479
PAW double counting = 5800.07222060 -5738.55319793
entropy T*S EENTRO = 0.01377795
eigenvalues EBANDS = -565.78226445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42677871 eV
energy without entropy = -90.44055666 energy(sigma->0) = -90.43137136
--------------------------------------------------------------------------------------------------------
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 -79.7383 2 -79.7213 3 -79.7431 4 -79.5491 5 -93.0617
6 -93.0852 7 -93.1674 8 -93.3843 9 -39.6202 10 -39.6266
11 -39.7467 12 -39.7148 13 -39.7776 14 -39.5637 15 -40.5213
16 -39.7502 17 -39.6974 18 -40.7118
E-fermi : -5.6847 XC(G=0): -2.5606 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3204 2.00000
2 -23.8455 2.00000
3 -23.6825 2.00000
4 -23.1640 2.00000
5 -14.2223 2.00000
6 -13.1934 2.00000
7 -12.8440 2.00000
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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
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-16.772 20.581 0.047 0.028 -0.007 -0.059 -0.036 0.009
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 445.93919 1284.93702 -585.74389 -40.65892 -90.11837 -572.51673
Hartree 1080.13152 1719.94177 312.78061 -36.68481 -62.94821 -379.49492
E(xc) -204.28106 -203.85573 -205.05836 -0.02081 0.03194 -0.45348
Local -2098.65364 -3563.85353 -321.94642 77.55780 152.98944 936.84933
n-local 15.68397 14.58975 15.61585 1.64841 -1.52405 0.32313
augment 7.15175 6.90057 7.95376 -0.21367 0.17585 0.49018
Kinetic 740.16694 735.49555 766.47767 -4.53129 2.28583 16.22722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3282733 1.6884491 -2.3877330 -2.9032949 0.8924113 1.4247321
in kB -10.1390161 2.7051949 -3.8255718 -4.6515933 1.4298011 2.2826735
external PRESSURE = -3.7531310 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
-----------------------------------------------------------------------------------------------
-.504E+02 0.187E+03 0.752E+02 0.528E+02 -.202E+03 -.843E+02 -.227E+01 0.150E+02 0.903E+01 0.136E-03 -.478E-03 -.114E-03
-.187E+03 -.666E+02 0.218E+01 0.200E+03 0.726E+02 0.101E+02 -.128E+02 -.607E+01 -.124E+02 -.158E-03 0.259E-03 -.842E-04
0.129E+03 0.683E+02 -.168E+03 -.136E+03 -.743E+02 0.186E+03 0.751E+01 0.616E+01 -.173E+02 -.238E-03 0.109E-03 0.516E-03
0.148E+03 -.116E+03 0.967E+02 -.164E+03 0.121E+03 -.116E+03 0.175E+02 -.542E+01 0.191E+02 0.509E-03 0.173E-03 0.396E-03
0.985E+02 0.154E+03 -.548E+01 -.101E+03 -.157E+03 0.581E+01 0.228E+01 0.305E+01 -.324E+00 0.816E-04 0.334E-04 0.148E-03
-.167E+03 0.806E+02 0.587E+02 0.170E+03 -.805E+02 -.594E+02 -.336E+01 -.167E+00 0.806E+00 -.101E-03 -.296E-03 -.118E-04
0.955E+02 -.914E+02 -.137E+03 -.947E+02 0.933E+02 0.140E+03 -.485E+00 -.170E+01 -.350E+01 -.289E-04 -.313E-03 0.483E-03
-.515E+02 -.154E+03 0.840E+02 0.565E+02 0.155E+03 -.886E+02 -.572E+01 -.115E+01 0.463E+01 0.171E-03 0.293E-03 -.116E-03
0.716E+01 0.412E+02 -.322E+02 -.697E+01 -.439E+02 0.346E+02 -.993E-01 0.245E+01 -.218E+01 -.421E-05 -.445E-04 0.245E-04
0.399E+02 0.229E+02 0.311E+02 -.423E+02 -.234E+02 -.335E+02 0.223E+01 0.622E+00 0.224E+01 0.477E-05 -.327E-04 0.378E-05
-.272E+02 0.133E+02 0.482E+02 0.282E+02 -.139E+02 -.515E+02 -.910E+00 0.323E+00 0.310E+01 0.121E-04 -.336E-04 -.417E-04
-.452E+02 0.178E+02 -.246E+02 0.477E+02 -.187E+02 0.270E+02 -.234E+01 0.697E+00 -.220E+01 0.137E-04 -.189E-04 0.170E-04
0.453E+02 -.171E+02 -.255E+02 -.481E+02 0.179E+02 0.262E+02 0.287E+01 -.567E+00 -.113E+01 0.186E-04 -.184E-04 0.707E-04
-.168E+02 -.250E+02 -.490E+02 0.189E+02 0.261E+02 0.512E+02 -.210E+01 -.128E+01 -.193E+01 -.155E-04 0.160E-04 0.559E-04
-.123E+02 -.358E+02 -.762E+01 0.155E+02 0.383E+02 0.869E+01 -.394E+01 -.222E+01 -.124E+01 0.170E-04 0.524E-04 0.875E-05
-.179E+01 -.211E+02 0.520E+02 0.128E+01 0.216E+02 -.553E+02 0.363E+00 -.698E+00 0.312E+01 0.260E-04 0.546E-04 -.265E-04
-.348E+02 -.393E+02 -.528E+01 0.362E+02 0.413E+02 0.651E+01 -.216E+01 -.197E+01 -.800E+00 -.671E-04 0.389E-04 -.247E-04
0.307E+02 -.275E+02 0.668E+01 -.341E+02 0.262E+02 -.760E+01 0.417E+01 0.216E+01 0.110E+01 0.632E-04 0.105E-03 0.258E-04
-----------------------------------------------------------------------------------------------
-.661E+00 -.927E+01 -.128E+00 -.355E-13 0.675E-13 0.293E-13 0.672E+00 0.924E+01 0.115E+00 0.440E-03 -.101E-03 0.133E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74514 2.31262 4.90471 0.146498 0.049168 -0.098008
5.78467 4.81280 4.85099 -0.061764 -0.035656 -0.086321
2.89098 3.51028 6.50640 0.092033 0.176907 -0.043156
3.29414 5.77773 5.02183 0.933113 -0.330305 0.012091
3.29333 2.17508 5.64982 -0.065351 -0.189907 -0.002286
6.08043 3.22545 4.62035 -0.131828 -0.061508 0.047152
2.83883 5.15002 6.50152 0.305838 0.167268 0.083209
4.90238 6.14021 4.48346 -0.628331 -0.273056 0.035296
3.34585 1.07374 6.62214 0.081189 -0.252251 0.181944
2.26930 1.90014 4.61730 -0.093555 0.056573 -0.145480
6.49386 3.06067 3.21417 0.068735 -0.216108 -0.198984
7.12870 2.89288 5.59729 0.219503 -0.223479 0.110534
1.45931 5.45601 6.99688 0.110095 0.233798 -0.453615
3.84212 5.74456 7.42874 0.001109 -0.181470 0.249296
3.88478 8.11769 5.24878 -0.713243 0.342967 -0.166054
4.72341 6.43786 3.04300 -0.147308 -0.187999 -0.131382
5.90640 7.17257 4.94477 -0.794012 0.066769 0.425730
3.21723 7.76489 5.05843 0.677280 0.858289 0.180035
-----------------------------------------------------------------------------------
total drift: 0.010704 -0.023214 -0.011294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4267787108 eV
energy without entropy= -90.4405566626 energy(sigma->0) = -90.43137136
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.218
2 1.238 2.983 0.005 4.226
3 1.237 2.976 0.005 4.218
4 1.246 2.921 0.006 4.173
5 0.674 0.968 0.315 1.957
6 0.676 0.970 0.315 1.961
7 0.672 0.951 0.296 1.919
8 0.671 0.920 0.275 1.865
9 0.155 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.148 0.001 0.000 0.149
18 0.150 0.001 0.000 0.152
--------------------------------------------------
tot 9.17 15.68 1.22 26.07
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): 157.124
User time (sec): 156.308
System time (sec): 0.816
Elapsed time (sec): 157.273
Maximum memory used (kb): 894380.
Average memory used (kb): N/A
Minor page faults: 162437
Major page faults: 0
Voluntary context switches: 2309