iterations/neb0_image08_iter234_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 07:25:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.225 0.493- 6 1.64 5 1.64
2 0.592 0.456 0.420- 8 1.64 6 1.64
3 0.314 0.350 0.675- 5 1.64 7 1.65
4 0.373 0.571 0.532- 7 1.64 8 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.614 0.297 0.452- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.301 0.513 0.668- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.596 0.447- 16 1.47 17 1.48 2 1.64 4 1.64
9 0.332 0.098 0.662- 5 1.48
10 0.220 0.214 0.478- 5 1.49
11 0.663 0.230 0.329- 6 1.48
12 0.710 0.283 0.564- 6 1.49
13 0.158 0.553 0.659- 7 1.49
14 0.366 0.568 0.790- 7 1.49
15 0.311 0.911 0.474- 18 0.75
16 0.472 0.653 0.317- 8 1.47
17 0.598 0.686 0.526- 8 1.48
18 0.271 0.848 0.467- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472458970 0.224662280 0.493262770
0.591679310 0.456494670 0.419586450
0.313606900 0.349527270 0.675410610
0.373332400 0.571127430 0.532474020
0.331223600 0.218942280 0.576942200
0.613714620 0.297171310 0.451739560
0.300703700 0.513433830 0.667729750
0.511653370 0.596465480 0.447129040
0.331867310 0.097563360 0.662078350
0.219848690 0.214465670 0.478231710
0.662994530 0.230405450 0.328812420
0.710264370 0.283163110 0.564311580
0.157637150 0.552722730 0.659104900
0.365809550 0.568207300 0.789804660
0.311406460 0.910910610 0.473566200
0.472449240 0.653132800 0.317226340
0.598487690 0.686328400 0.526484360
0.270948410 0.847793900 0.467162810
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)
0.47245897 0.22466228 0.49326277
0.59167931 0.45649467 0.41958645
0.31360690 0.34952727 0.67541061
0.37333240 0.57112743 0.53247402
0.33122360 0.21894228 0.57694220
0.61371462 0.29717131 0.45173956
0.30070370 0.51343383 0.66772975
0.51165337 0.59646548 0.44712904
0.33186731 0.09756336 0.66207835
0.21984869 0.21446567 0.47823171
0.66299453 0.23040545 0.32881242
0.71026437 0.28316311 0.56431158
0.15763715 0.55272273 0.65910490
0.36580955 0.56820730 0.78980466
0.31140646 0.91091061 0.47356620
0.47244924 0.65313280 0.31722634
0.59848769 0.68632840 0.52648436
0.27094841 0.84779390 0.46716281
position of ions in cartesian coordinates (Angst):
4.72458970 2.24662280 4.93262770
5.91679310 4.56494670 4.19586450
3.13606900 3.49527270 6.75410610
3.73332400 5.71127430 5.32474020
3.31223600 2.18942280 5.76942200
6.13714620 2.97171310 4.51739560
3.00703700 5.13433830 6.67729750
5.11653370 5.96465480 4.47129040
3.31867310 0.97563360 6.62078350
2.19848690 2.14465670 4.78231710
6.62994530 2.30405450 3.28812420
7.10264370 2.83163110 5.64311580
1.57637150 5.52722730 6.59104900
3.65809550 5.68207300 7.89804660
3.11406460 9.10910610 4.73566200
4.72449240 6.53132800 3.17226340
5.98487690 6.86328400 5.26484360
2.70948410 8.47793900 4.67162810
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3745020E+03 (-0.1428633E+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 = 1074.81745362
-Hartree energ DENC = -2865.15768102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11212097
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00598031
eigenvalues EBANDS = -268.00068121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.50201064 eV
energy without entropy = 374.49603034 energy(sigma->0) = 374.50001721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708223E+03 (-0.3583522E+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 = 1074.81745362
-Hartree energ DENC = -2865.15768102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11212097
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00238686
eigenvalues EBANDS = -638.81936601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67973241 eV
energy without entropy = 3.67734555 energy(sigma->0) = 3.67893679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1003736E+03 (-0.1000544E+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 = 1074.81745362
-Hartree energ DENC = -2865.15768102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11212097
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01479398
eigenvalues EBANDS = -739.20532740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69382187 eV
energy without entropy = -96.70861585 energy(sigma->0) = -96.69875320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4590987E+01 (-0.4578975E+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 = 1074.81745362
-Hartree energ DENC = -2865.15768102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11212097
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01832121
eigenvalues EBANDS = -743.79984208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28480932 eV
energy without entropy = -101.30313053 energy(sigma->0) = -101.29091639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8988699E-01 (-0.8983766E-01)
number of electron 49.9999968 magnetization
augmentation part 2.7035196 magnetization
Broyden mixing:
rms(total) = 0.22788E+01 rms(broyden)= 0.22779E+01
rms(prec ) = 0.27817E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -2865.15768102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11212097
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01796362
eigenvalues EBANDS = -743.88937148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37469631 eV
energy without entropy = -101.39265993 energy(sigma->0) = -101.38068418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8707777E+01 (-0.3089926E+01)
number of electron 49.9999974 magnetization
augmentation part 2.1358398 magnetization
Broyden mixing:
rms(total) = 0.11923E+01 rms(broyden)= 0.11919E+01
rms(prec ) = 0.13249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
1.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -2967.25489868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96919405
PAW double counting = 3168.46986696 -3106.87232591
entropy T*S EENTRO = 0.02060501
eigenvalues EBANDS = -638.45196508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66691884 eV
energy without entropy = -92.68752385 energy(sigma->0) = -92.67378718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8769453E+00 (-0.1738097E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0492750 magnetization
Broyden mixing:
rms(total) = 0.48043E+00 rms(broyden)= 0.48036E+00
rms(prec ) = 0.58369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
1.1165 1.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -2993.98831708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17895894
PAW double counting = 4904.19932997 -4842.73573211
entropy T*S EENTRO = 0.01731292
eigenvalues EBANDS = -612.91413095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78997349 eV
energy without entropy = -91.80728641 energy(sigma->0) = -91.79574447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3771803E+00 (-0.5528099E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0683391 magnetization
Broyden mixing:
rms(total) = 0.16038E+00 rms(broyden)= 0.16037E+00
rms(prec ) = 0.21868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1900 1.1134 1.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3009.59041048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49162480
PAW double counting = 5690.30606552 -5628.85639150
entropy T*S EENTRO = 0.01509567
eigenvalues EBANDS = -598.23138203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41279321 eV
energy without entropy = -91.42788888 energy(sigma->0) = -91.41782510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7906442E-01 (-0.1301911E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0705287 magnetization
Broyden mixing:
rms(total) = 0.41944E-01 rms(broyden)= 0.41923E-01
rms(prec ) = 0.84247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
2.4427 1.0993 1.0993 1.6831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3025.11541089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48606573
PAW double counting = 5989.46235757 -5928.06634583
entropy T*S EENTRO = 0.01502043
eigenvalues EBANDS = -583.56802063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33372879 eV
energy without entropy = -91.34874922 energy(sigma->0) = -91.33873560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7941542E-02 (-0.4458896E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0599268 magnetization
Broyden mixing:
rms(total) = 0.30100E-01 rms(broyden)= 0.30088E-01
rms(prec ) = 0.52420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6537
2.4947 2.4947 0.9516 1.1637 1.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3035.02644123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87933262
PAW double counting = 6005.26693645 -5943.88577454
entropy T*S EENTRO = 0.01551361
eigenvalues EBANDS = -574.02795898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32578725 eV
energy without entropy = -91.34130086 energy(sigma->0) = -91.33095845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4844283E-02 (-0.1330674E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0674447 magnetization
Broyden mixing:
rms(total) = 0.14481E-01 rms(broyden)= 0.14473E-01
rms(prec ) = 0.29374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
2.8792 2.0111 2.0111 0.9407 1.1497 1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3036.12250704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77862472
PAW double counting = 5922.41351591 -5860.98434234
entropy T*S EENTRO = 0.01546241
eigenvalues EBANDS = -572.88399000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33063153 eV
energy without entropy = -91.34609394 energy(sigma->0) = -91.33578567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3035552E-02 (-0.2853936E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0678309 magnetization
Broyden mixing:
rms(total) = 0.11422E-01 rms(broyden)= 0.11422E-01
rms(prec ) = 0.19033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8542
3.9193 2.5649 2.1438 1.1717 1.1717 0.9379 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3039.18564110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88187267
PAW double counting = 5942.64227204 -5881.21068566
entropy T*S EENTRO = 0.01546931
eigenvalues EBANDS = -569.92955917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33366708 eV
energy without entropy = -91.34913640 energy(sigma->0) = -91.33882352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3894093E-02 (-0.2846301E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0636135 magnetization
Broyden mixing:
rms(total) = 0.61144E-02 rms(broyden)= 0.61084E-02
rms(prec ) = 0.96395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9065
4.6500 2.5875 2.1441 1.6338 1.1472 1.1472 0.9711 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3041.09283641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91342302
PAW double counting = 5949.29244166 -5887.86634466
entropy T*S EENTRO = 0.01557095
eigenvalues EBANDS = -568.05242056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33756118 eV
energy without entropy = -91.35313213 energy(sigma->0) = -91.34275150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3089236E-02 (-0.8295134E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0653691 magnetization
Broyden mixing:
rms(total) = 0.23582E-02 rms(broyden)= 0.23558E-02
rms(prec ) = 0.43825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0139
5.9137 2.7569 2.3740 1.7984 1.1240 1.1240 0.9413 1.0465 1.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3041.19542125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89483585
PAW double counting = 5946.09994950 -5884.66995824
entropy T*S EENTRO = 0.01555683
eigenvalues EBANDS = -567.93821791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34065041 eV
energy without entropy = -91.35620724 energy(sigma->0) = -91.34583602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1478276E-02 (-0.1494198E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0652394 magnetization
Broyden mixing:
rms(total) = 0.14149E-02 rms(broyden)= 0.14147E-02
rms(prec ) = 0.26249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
6.3121 2.8050 2.2492 2.2492 1.1388 1.1388 0.9480 0.9978 1.2291 1.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3041.40512512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90034777
PAW double counting = 5947.79981586 -5886.37179077
entropy T*S EENTRO = 0.01555984
eigenvalues EBANDS = -567.73354108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34212869 eV
energy without entropy = -91.35768853 energy(sigma->0) = -91.34731530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1063330E-02 (-0.1387511E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0654936 magnetization
Broyden mixing:
rms(total) = 0.11547E-02 rms(broyden)= 0.11540E-02
rms(prec ) = 0.16388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0711
6.9908 3.4053 2.5865 2.0542 1.4518 0.9305 0.9305 1.1403 1.1403 1.0761
1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3041.30609052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89230029
PAW double counting = 5943.92709845 -5882.49763862
entropy T*S EENTRO = 0.01554370
eigenvalues EBANDS = -567.82701013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34319202 eV
energy without entropy = -91.35873571 energy(sigma->0) = -91.34837325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1825030E-03 (-0.1170879E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0654238 magnetization
Broyden mixing:
rms(total) = 0.88784E-03 rms(broyden)= 0.88781E-03
rms(prec ) = 0.12047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1020
7.2813 3.6752 2.6209 2.1797 1.8198 1.2361 1.2361 0.9331 0.9736 0.9736
1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3041.34016311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89434363
PAW double counting = 5945.46875589 -5884.03984592
entropy T*S EENTRO = 0.01554770
eigenvalues EBANDS = -567.79461752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34337452 eV
energy without entropy = -91.35892222 energy(sigma->0) = -91.34855709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.1790633E-03 (-0.3633890E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0651680 magnetization
Broyden mixing:
rms(total) = 0.48651E-03 rms(broyden)= 0.48567E-03
rms(prec ) = 0.66058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0968
7.4804 4.2683 2.5619 2.5619 1.8036 1.1251 1.1251 1.1452 1.1452 1.1591
0.9434 0.9695 0.9695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3041.32454302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89418476
PAW double counting = 5945.16634643 -5883.73758875
entropy T*S EENTRO = 0.01555697
eigenvalues EBANDS = -567.81011479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34355359 eV
energy without entropy = -91.35911056 energy(sigma->0) = -91.34873924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3741111E-04 (-0.3476908E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0651950 magnetization
Broyden mixing:
rms(total) = 0.30327E-03 rms(broyden)= 0.30324E-03
rms(prec ) = 0.41144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0996
7.7655 4.4308 2.6790 2.5121 1.9340 1.1589 1.1589 1.4713 1.1379 1.1379
0.9554 0.9554 1.0488 1.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3041.30796078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89326744
PAW double counting = 5945.02223937 -5883.59331001
entropy T*S EENTRO = 0.01555227
eigenvalues EBANDS = -567.82598410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34359100 eV
energy without entropy = -91.35914326 energy(sigma->0) = -91.34877509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2729400E-04 (-0.5681033E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0651593 magnetization
Broyden mixing:
rms(total) = 0.21097E-03 rms(broyden)= 0.21072E-03
rms(prec ) = 0.27545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1396
7.9373 4.9438 2.9478 2.6468 2.1174 1.9441 1.1142 1.1142 1.1451 1.1451
1.0969 1.0969 0.9339 0.9552 0.9552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3041.32181314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89419106
PAW double counting = 5945.65272036 -5884.22401168
entropy T*S EENTRO = 0.01555013
eigenvalues EBANDS = -567.81285983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34361829 eV
energy without entropy = -91.35916842 energy(sigma->0) = -91.34880167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1144967E-04 (-0.1744892E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0651836 magnetization
Broyden mixing:
rms(total) = 0.14107E-03 rms(broyden)= 0.14105E-03
rms(prec ) = 0.17702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0738
7.9613 5.0366 3.0111 2.6326 2.1438 1.9502 1.0916 1.0916 1.1530 1.1530
1.1273 1.1273 0.9610 0.9610 0.9210 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3041.31739297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89386968
PAW double counting = 5945.41659211 -5883.98789524
entropy T*S EENTRO = 0.01555019
eigenvalues EBANDS = -567.81695833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34362974 eV
energy without entropy = -91.35917993 energy(sigma->0) = -91.34881314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9403734E-06 (-0.3628780E-07)
number of electron 49.9999974 magnetization
augmentation part 2.0651836 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81745362
-Hartree energ DENC = -3041.31638324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89380927
PAW double counting = 5945.35133945 -5883.92260951
entropy T*S EENTRO = 0.01555024
eigenvalues EBANDS = -567.81794171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34363068 eV
energy without entropy = -91.35918092 energy(sigma->0) = -91.34881409
--------------------------------------------------------------------------------------------------------
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 -79.7147 2 -79.7627 3 -79.7350 4 -79.7533 5 -93.1401
6 -93.1574 7 -93.1534 8 -93.1388 9 -39.6873 10 -39.6374
11 -39.6782 12 -39.6472 13 -39.6768 14 -39.6949 15 -40.4346
16 -39.7627 17 -39.7037 18 -40.4315
E-fermi : -5.7130 XC(G=0): -2.5988 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3511 2.00000
2 -23.8474 2.00000
3 -23.7973 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
13.686 -16.769 -0.032 -0.021 -0.000 0.041 0.026 0.000
-16.769 20.577 0.041 0.026 0.000 -0.052 -0.033 -0.000
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-0.021 0.026 0.011 -10.252 0.061 -0.014 12.665 -0.081
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0.026 -0.033 -0.014 12.665 -0.081 0.019 -15.564 0.109
0.000 -0.000 0.050 -0.081 12.809 -0.067 0.109 -15.758
total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.051 -0.082 0.428 0.015 -0.023 0.082
------------------------ 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 256.22581 1190.39425 -371.80465 -32.52930 -51.23192 -715.72329
Hartree 925.48868 1646.79813 469.03153 -30.05867 -36.50583 -465.33437
E(xc) -204.57648 -204.08612 -205.02286 0.09671 -0.02336 -0.61254
Local -1757.55950 -3394.65217 -689.84647 65.86204 86.65198 1157.72576
n-local 14.41950 14.23270 15.80395 -0.80638 0.17928 1.03837
augment 7.57821 7.00357 8.00258 0.01693 0.03114 0.74699
Kinetic 748.15264 730.60971 763.68771 -2.59258 0.81603 22.08789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7380894 -2.1668851 -2.6151596 -0.0112519 -0.0826857 -0.0711828
in kB -4.3869048 -3.4717342 -4.1899494 -0.0180275 -0.1324771 -0.1140474
external PRESSURE = -4.0161961 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.177E+03 0.635E+02 0.297E+02 -.190E+03 -.719E+02 0.409E-01 0.133E+02 0.850E+01 0.126E-04 0.226E-04 0.860E-04
-.164E+03 -.522E+02 0.126E+03 0.176E+03 0.557E+02 -.138E+03 -.113E+02 -.359E+01 0.120E+02 -.865E-05 0.941E-04 -.836E-04
0.965E+02 0.606E+02 -.192E+03 -.972E+02 -.670E+02 0.212E+03 0.768E+00 0.648E+01 -.207E+02 -.128E-03 0.113E-03 -.127E-03
0.959E+02 -.147E+03 0.342E+02 -.109E+03 0.154E+03 -.444E+02 0.129E+02 -.677E+01 0.101E+02 -.124E-04 0.232E-03 0.419E-04
0.111E+03 0.141E+03 -.105E+02 -.114E+03 -.143E+03 0.103E+02 0.267E+01 0.252E+01 0.202E+00 -.259E-03 -.143E-03 0.129E-03
-.163E+03 0.885E+02 0.374E+02 0.166E+03 -.904E+02 -.375E+02 -.313E+01 0.177E+01 0.536E-01 0.209E-03 0.340E-03 -.121E-03
0.998E+02 -.975E+02 -.133E+03 -.101E+03 0.995E+02 0.135E+03 0.141E+01 -.195E+01 -.208E+01 0.664E-04 0.243E-03 -.456E-04
-.639E+02 -.157E+03 0.705E+02 0.650E+02 0.160E+03 -.713E+02 -.115E+01 -.324E+01 0.107E+01 -.795E-04 -.136E-03 0.186E-04
0.924E+01 0.416E+02 -.294E+02 -.921E+01 -.443E+02 0.313E+02 -.906E-02 0.264E+01 -.185E+01 -.256E-04 -.475E-04 0.222E-04
0.439E+02 0.158E+02 0.289E+02 -.463E+02 -.159E+02 -.310E+02 0.236E+01 0.111E+00 0.210E+01 -.106E-04 -.699E-05 0.195E-04
-.279E+02 0.261E+02 0.404E+02 0.290E+02 -.276E+02 -.431E+02 -.106E+01 0.146E+01 0.267E+01 0.912E-05 0.533E-05 -.289E-04
-.434E+02 0.132E+02 -.292E+02 0.455E+02 -.134E+02 0.316E+02 -.205E+01 0.307E+00 -.238E+01 0.158E-04 0.256E-04 0.114E-04
0.496E+02 -.193E+02 -.103E+02 -.527E+02 0.201E+02 0.101E+02 0.307E+01 -.853E+00 0.192E+00 0.241E-04 0.110E-04 0.272E-04
-.878E+01 -.242E+02 -.485E+02 0.102E+02 0.254E+02 0.511E+02 -.138E+01 -.116E+01 -.262E+01 0.470E-05 0.355E-04 0.184E-04
-.138E+01 -.149E+02 0.468E+01 0.405E+01 0.191E+02 -.426E+01 -.270E+01 -.420E+01 -.425E+00 0.144E-04 -.386E-04 0.215E-04
0.500E+01 -.285E+02 0.468E+02 -.592E+01 0.299E+02 -.500E+02 0.891E+00 -.126E+01 0.292E+01 0.262E-05 0.366E-05 -.270E-05
-.341E+02 -.380E+02 -.169E+02 0.362E+02 0.401E+02 0.187E+02 -.188E+01 -.195E+01 -.173E+01 -.541E-04 -.746E-05 -.344E-05
0.235E+02 0.804E+01 0.833E+01 -.262E+02 -.122E+02 -.876E+01 0.271E+01 0.422E+01 0.429E+00 0.599E-04 0.172E-04 0.283E-04
-----------------------------------------------------------------------------------------------
-.218E+01 -.783E+01 -.849E+01 -.462E-13 -.746E-13 0.107E-13 0.216E+01 0.781E+01 0.848E+01 -.160E-03 0.762E-03 0.118E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72459 2.24662 4.93263 -0.051611 0.022948 0.045168
5.91679 4.56495 4.19586 0.059325 -0.124654 -0.013606
3.13607 3.49527 6.75411 0.029728 0.012003 -0.024989
3.73332 5.71127 5.32474 0.023699 -0.036128 -0.064456
3.31224 2.18942 5.76942 0.015819 -0.081978 -0.077011
6.13715 2.97171 4.51740 -0.024005 -0.112070 0.022551
3.00704 5.13434 6.67730 -0.089511 0.050837 0.083358
5.11653 5.96465 4.47129 -0.117192 -0.027175 0.207894
3.31867 0.97563 6.62078 0.021852 -0.003344 0.067785
2.19849 2.14466 4.78232 -0.005576 0.027643 -0.014461
6.62995 2.30405 3.28812 0.024366 0.026518 -0.037574
7.10264 2.83163 5.64312 0.005480 0.029085 0.004916
1.57637 5.52723 6.59105 -0.018962 -0.030018 0.019736
3.65810 5.68207 7.89805 0.020389 0.008059 -0.010835
3.11406 9.10911 4.73566 -0.024334 -0.041131 -0.010900
4.72449 6.53133 3.17226 -0.030308 0.132144 -0.217228
5.98488 6.86328 5.26484 0.138161 0.112869 0.023526
2.70948 8.47794 4.67163 0.022679 0.034392 -0.003872
-----------------------------------------------------------------------------------
total drift: -0.017402 -0.009491 -0.012411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3436306806 eV
energy without entropy= -91.3591809215 energy(sigma->0) = -91.34881409
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.217
2 1.234 2.981 0.005 4.220
3 1.238 2.969 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.672 0.957 0.307 1.936
6 0.671 0.956 0.309 1.936
7 0.673 0.959 0.307 1.939
8 0.674 0.963 0.311 1.949
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.154 0.001 0.000 0.155
17 0.153 0.001 0.000 0.154
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 154.996
User time (sec): 154.168
System time (sec): 0.828
Elapsed time (sec): 155.188
Maximum memory used (kb): 888096.
Average memory used (kb): N/A
Minor page faults: 152443
Major page faults: 0
Voluntary context switches: 3641