iterations/neb0_image09_iter242_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 07:47:57
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.405- 8 1.64 6 1.65
3 0.322 0.350 0.676- 5 1.65 7 1.65
4 0.375 0.580 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.296 0.446- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.301 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.296 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.315 0.915 0.433- 18 0.75
16 0.475 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.279 0.858 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)
0.472537500 0.215011200 0.494155180
0.570405680 0.451219160 0.405016770
0.322490130 0.349561400 0.675669720
0.375473120 0.579542700 0.542855600
0.333305770 0.214976000 0.581634560
0.606546130 0.295846340 0.445539600
0.300591030 0.512759580 0.672588610
0.511819220 0.596911580 0.452483120
0.334062770 0.096861710 0.671582130
0.219017460 0.210861030 0.486088080
0.659019610 0.228503570 0.324336420
0.705855730 0.295863540 0.556535460
0.155810250 0.543668950 0.659439760
0.358473040 0.567064160 0.798299260
0.315478380 0.915497310 0.433324420
0.474782870 0.673107850 0.330619800
0.614948530 0.666763470 0.534106430
0.279468890 0.858498400 0.466782710
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)
0.47253750 0.21501120 0.49415518
0.57040568 0.45121916 0.40501677
0.32249013 0.34956140 0.67566972
0.37547312 0.57954270 0.54285560
0.33330577 0.21497600 0.58163456
0.60654613 0.29584634 0.44553960
0.30059103 0.51275958 0.67258861
0.51181922 0.59691158 0.45248312
0.33406277 0.09686171 0.67158213
0.21901746 0.21086103 0.48608808
0.65901961 0.22850357 0.32433642
0.70585573 0.29586354 0.55653546
0.15581025 0.54366895 0.65943976
0.35847304 0.56706416 0.79829926
0.31547838 0.91549731 0.43332442
0.47478287 0.67310785 0.33061980
0.61494853 0.66676347 0.53410643
0.27946889 0.85849840 0.46678271
position of ions in cartesian coordinates (Angst):
4.72537500 2.15011200 4.94155180
5.70405680 4.51219160 4.05016770
3.22490130 3.49561400 6.75669720
3.75473120 5.79542700 5.42855600
3.33305770 2.14976000 5.81634560
6.06546130 2.95846340 4.45539600
3.00591030 5.12759580 6.72588610
5.11819220 5.96911580 4.52483120
3.34062770 0.96861710 6.71582130
2.19017460 2.10861030 4.86088080
6.59019610 2.28503570 3.24336420
7.05855730 2.95863540 5.56535460
1.55810250 5.43668950 6.59439760
3.58473040 5.67064160 7.98299260
3.15478380 9.15497310 4.33324420
4.74782870 6.73107850 3.30619800
6.14948530 6.66763470 5.34106430
2.79468890 8.58498400 4.66782710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4066 (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) : 0.3741761E+03 (-0.1428203E+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 = 1067.48317623
-Hartree energ DENC = -2858.71736691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05779740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02025096
eigenvalues EBANDS = -267.39260399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.17607169 eV
energy without entropy = 374.15582073 energy(sigma->0) = 374.16932137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708590E+03 (-0.3582512E+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 = 1067.48317623
-Hartree energ DENC = -2858.71736691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05779740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146081
eigenvalues EBANDS = -638.23285265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31703287 eV
energy without entropy = 3.31557207 energy(sigma->0) = 3.31654594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000666E+03 (-0.9973767E+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 = 1067.48317623
-Hartree energ DENC = -2858.71736691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05779740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438029
eigenvalues EBANDS = -738.31240756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74960255 eV
energy without entropy = -96.76398284 energy(sigma->0) = -96.75439598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4527913E+01 (-0.4517311E+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 = 1067.48317623
-Hartree energ DENC = -2858.71736691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05779740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01774562
eigenvalues EBANDS = -742.84368615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27751581 eV
energy without entropy = -101.29526143 energy(sigma->0) = -101.28343102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8872392E-01 (-0.8868472E-01)
number of electron 49.9999901 magnetization
augmentation part 2.7024038 magnetization
Broyden mixing:
rms(total) = 0.22721E+01 rms(broyden)= 0.22712E+01
rms(prec ) = 0.27756E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -2858.71736691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05779740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01739672
eigenvalues EBANDS = -742.93206118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36623974 eV
energy without entropy = -101.38363646 energy(sigma->0) = -101.37203864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8683885E+01 (-0.3098895E+01)
number of electron 49.9999913 magnetization
augmentation part 2.1332896 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11910E+01
rms(prec ) = 0.13237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -2960.80303468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90585241
PAW double counting = 3159.12205941 -3097.51829847
entropy T*S EENTRO = 0.01773639
eigenvalues EBANDS = -637.52499688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68235439 eV
energy without entropy = -92.70009078 energy(sigma->0) = -92.68826652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8714207E+00 (-0.1715593E+00)
number of electron 49.9999915 magnetization
augmentation part 2.0475964 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1133 1.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -2987.19080144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09208213
PAW double counting = 4878.95273654 -4817.47511749
entropy T*S EENTRO = 0.01550678
eigenvalues EBANDS = -612.32366765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81093370 eV
energy without entropy = -91.82644048 energy(sigma->0) = -91.81610263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3760643E+00 (-0.5443729E-01)
number of electron 49.9999915 magnetization
augmentation part 2.0662327 magnetization
Broyden mixing:
rms(total) = 0.16237E+00 rms(broyden)= 0.16236E+00
rms(prec ) = 0.22108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1942 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3002.81100728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40043452
PAW double counting = 5652.65629080 -5591.19188434
entropy T*S EENTRO = 0.01413041
eigenvalues EBANDS = -597.62116092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43486938 eV
energy without entropy = -91.44899979 energy(sigma->0) = -91.43957952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8067615E-01 (-0.1324138E-01)
number of electron 49.9999915 magnetization
augmentation part 2.0685684 magnetization
Broyden mixing:
rms(total) = 0.42229E-01 rms(broyden)= 0.42208E-01
rms(prec ) = 0.84853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
2.4263 1.0973 1.0973 1.6696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3018.49272342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40327687
PAW double counting = 5953.67119258 -5892.25975832
entropy T*S EENTRO = 0.01410600
eigenvalues EBANDS = -582.80861436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35419323 eV
energy without entropy = -91.36829923 energy(sigma->0) = -91.35889523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8056067E-02 (-0.4374112E-02)
number of electron 49.9999915 magnetization
augmentation part 2.0579468 magnetization
Broyden mixing:
rms(total) = 0.29933E-01 rms(broyden)= 0.29921E-01
rms(prec ) = 0.52831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6414
2.4734 2.4734 0.9455 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3028.21562984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78612410
PAW double counting = 5966.29481389 -5904.89860781
entropy T*S EENTRO = 0.01447278
eigenvalues EBANDS = -573.44563771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34613716 eV
energy without entropy = -91.36060994 energy(sigma->0) = -91.35096142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4341969E-02 (-0.1172122E-02)
number of electron 49.9999915 magnetization
augmentation part 2.0647544 magnetization
Broyden mixing:
rms(total) = 0.13151E-01 rms(broyden)= 0.13144E-01
rms(prec ) = 0.29111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
2.7932 1.9298 1.9298 0.9496 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3029.51897262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70279114
PAW double counting = 5890.18578532 -5828.74435986
entropy T*S EENTRO = 0.01442080
eigenvalues EBANDS = -572.10847133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35047913 eV
energy without entropy = -91.36489993 energy(sigma->0) = -91.35528606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3257372E-02 (-0.2807879E-03)
number of electron 49.9999915 magnetization
augmentation part 2.0652849 magnetization
Broyden mixing:
rms(total) = 0.10551E-01 rms(broyden)= 0.10550E-01
rms(prec ) = 0.18815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7626
3.5242 2.5283 2.0244 1.1469 1.1469 0.9836 0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3032.50819197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79993531
PAW double counting = 5905.33342876 -5843.88841444
entropy T*S EENTRO = 0.01438420
eigenvalues EBANDS = -569.22320579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35373650 eV
energy without entropy = -91.36812070 energy(sigma->0) = -91.35853124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3445858E-02 (-0.1197116E-03)
number of electron 49.9999915 magnetization
augmentation part 2.0634351 magnetization
Broyden mixing:
rms(total) = 0.43559E-02 rms(broyden)= 0.43539E-02
rms(prec ) = 0.89300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8381
4.2322 2.5225 2.1692 1.4165 0.9446 1.0779 1.1709 1.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3034.03632161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81136048
PAW double counting = 5903.55416266 -5842.10915739
entropy T*S EENTRO = 0.01443085
eigenvalues EBANDS = -567.70998477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35718236 eV
energy without entropy = -91.37161321 energy(sigma->0) = -91.36199264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3389836E-02 (-0.7604052E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0626148 magnetization
Broyden mixing:
rms(total) = 0.36824E-02 rms(broyden)= 0.36796E-02
rms(prec ) = 0.58846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8843
5.3489 2.6542 2.2597 1.4326 0.9248 1.1055 1.1055 1.0637 1.0637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3034.71198879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81921905
PAW double counting = 5910.10668691 -5848.66367939
entropy T*S EENTRO = 0.01447665
eigenvalues EBANDS = -567.04361404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36057220 eV
energy without entropy = -91.37504884 energy(sigma->0) = -91.36539775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1145541E-02 (-0.1316046E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0622966 magnetization
Broyden mixing:
rms(total) = 0.32935E-02 rms(broyden)= 0.32931E-02
rms(prec ) = 0.47680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9515
6.0639 2.7807 2.3290 1.8972 0.9554 0.9554 1.1104 1.1104 1.1562 1.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3034.85419543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82192190
PAW double counting = 5911.09708178 -5849.65486137
entropy T*S EENTRO = 0.01445581
eigenvalues EBANDS = -566.90444786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36171774 eV
energy without entropy = -91.37617355 energy(sigma->0) = -91.36653634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1461328E-02 (-0.3102845E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0633497 magnetization
Broyden mixing:
rms(total) = 0.15502E-02 rms(broyden)= 0.15477E-02
rms(prec ) = 0.23593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0159
6.9113 3.2158 2.5389 2.0081 1.1570 1.1570 1.2537 0.9530 0.9530 1.0133
1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3034.75120709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80998750
PAW double counting = 5905.59523084 -5844.15052844
entropy T*S EENTRO = 0.01443206
eigenvalues EBANDS = -566.99942138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36317907 eV
energy without entropy = -91.37761113 energy(sigma->0) = -91.36798976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4505628E-03 (-0.5310064E-05)
number of electron 49.9999915 magnetization
augmentation part 2.0635020 magnetization
Broyden mixing:
rms(total) = 0.13238E-02 rms(broyden)= 0.13235E-02
rms(prec ) = 0.17239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0413
7.0654 3.5368 2.6055 2.3243 1.6925 1.0662 1.0662 1.1220 1.1220 0.9211
0.9867 0.9867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3034.74396243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80891114
PAW double counting = 5905.91488840 -5844.47040762
entropy T*S EENTRO = 0.01444252
eigenvalues EBANDS = -567.00582907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36362963 eV
energy without entropy = -91.37807215 energy(sigma->0) = -91.36844380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2666316E-03 (-0.4860844E-05)
number of electron 49.9999915 magnetization
augmentation part 2.0632776 magnetization
Broyden mixing:
rms(total) = 0.81628E-03 rms(broyden)= 0.81570E-03
rms(prec ) = 0.10168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0506
7.3569 4.1661 2.6215 2.4386 1.7816 1.1594 1.1594 1.0753 1.0753 0.9260
0.9260 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3034.72276420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80802317
PAW double counting = 5906.05111085 -5844.60683989
entropy T*S EENTRO = 0.01444993
eigenvalues EBANDS = -567.02620356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36389626 eV
energy without entropy = -91.37834619 energy(sigma->0) = -91.36871290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5201132E-04 (-0.5557966E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0631551 magnetization
Broyden mixing:
rms(total) = 0.46122E-03 rms(broyden)= 0.46110E-03
rms(prec ) = 0.60774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0597
7.6536 4.4089 2.7461 2.3973 1.9263 1.0607 1.0607 1.1875 1.1875 1.1366
1.1366 0.9889 0.9889 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3034.73174397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80882004
PAW double counting = 5906.82418229 -5845.38025471
entropy T*S EENTRO = 0.01444885
eigenvalues EBANDS = -567.01772820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36394827 eV
energy without entropy = -91.37839712 energy(sigma->0) = -91.36876455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.3388799E-04 (-0.7195091E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0630955 magnetization
Broyden mixing:
rms(total) = 0.19396E-03 rms(broyden)= 0.19348E-03
rms(prec ) = 0.26992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0675
7.8652 4.6897 2.6902 2.6902 1.8823 1.8823 1.0427 1.0427 1.1054 1.1054
1.0994 1.0994 0.9148 0.9512 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3034.73747848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80942073
PAW double counting = 5906.94766661 -5845.50385018
entropy T*S EENTRO = 0.01444506
eigenvalues EBANDS = -567.01251332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36398216 eV
energy without entropy = -91.37842722 energy(sigma->0) = -91.36879718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1557673E-04 (-0.2791356E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0631198 magnetization
Broyden mixing:
rms(total) = 0.21560E-03 rms(broyden)= 0.21555E-03
rms(prec ) = 0.26810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0355
7.9211 4.7844 2.7463 2.7463 2.1741 1.8241 1.0558 1.0558 1.1341 1.1341
1.0263 1.0263 0.9285 0.9285 1.0412 1.0412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3034.72902501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80891629
PAW double counting = 5906.83207638 -5845.38820186
entropy T*S EENTRO = 0.01444414
eigenvalues EBANDS = -567.02053511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36399774 eV
energy without entropy = -91.37844188 energy(sigma->0) = -91.36881245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3008169E-05 (-0.6151804E-07)
number of electron 49.9999915 magnetization
augmentation part 2.0631198 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.48317623
-Hartree energ DENC = -3034.72873248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80891448
PAW double counting = 5906.85604350 -5845.41212680
entropy T*S EENTRO = 0.01444459
eigenvalues EBANDS = -567.02087146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36400075 eV
energy without entropy = -91.37844534 energy(sigma->0) = -91.36881561
--------------------------------------------------------------------------------------------------------
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 -79.7073 2 -79.7202 3 -79.7323 4 -79.7522 5 -93.1473
6 -93.1415 7 -93.1645 8 -93.1479 9 -39.6758 10 -39.6501
11 -39.6935 12 -39.6507 13 -39.6974 14 -39.7042 15 -40.4077
16 -39.6781 17 -39.6638 18 -40.4105
E-fermi : -5.7149 XC(G=0): -2.6025 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3281 2.00000
2 -23.8081 2.00000
3 -23.8002 2.00000
4 -23.2566 2.00000
5 -14.3134 2.00000
6 -13.1102 2.00000
7 -13.0403 2.00000
8 -11.0894 2.00000
9 -10.2709 2.00000
10 -9.6508 2.00000
11 -9.3689 2.00000
12 -9.1913 2.00000
13 -9.1200 2.00000
14 -9.0655 2.00000
15 -8.8045 2.00000
16 -8.5285 2.00000
17 -8.1394 2.00000
18 -7.6710 2.00000
19 -7.6229 2.00000
20 -7.1923 2.00000
21 -6.9931 2.00000
22 -6.8700 2.00000
23 -6.2122 2.00246
24 -6.1711 2.00582
25 -5.8772 1.98594
26 0.1691 0.00000
27 0.3931 0.00000
28 0.5248 0.00000
29 0.5721 0.00000
30 0.7543 0.00000
31 1.2973 0.00000
32 1.4072 0.00000
33 1.4957 0.00000
34 1.5852 0.00000
35 1.7764 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3286 2.00000
2 -23.8085 2.00000
3 -23.8006 2.00000
4 -23.2572 2.00000
5 -14.3137 2.00000
6 -13.1107 2.00000
7 -13.0404 2.00000
8 -11.0900 2.00000
9 -10.2692 2.00000
10 -9.6531 2.00000
11 -9.3687 2.00000
12 -9.1926 2.00000
13 -9.1206 2.00000
14 -9.0659 2.00000
15 -8.8047 2.00000
16 -8.5290 2.00000
17 -8.1401 2.00000
18 -7.6715 2.00000
19 -7.6241 2.00000
20 -7.1936 2.00000
21 -6.9938 2.00000
22 -6.8709 2.00000
23 -6.2092 2.00263
24 -6.1717 2.00576
25 -5.8843 2.00232
26 0.2962 0.00000
27 0.3411 0.00000
28 0.5551 0.00000
29 0.6894 0.00000
30 0.7371 0.00000
31 0.9630 0.00000
32 1.4032 0.00000
33 1.5603 0.00000
34 1.6796 0.00000
35 1.6964 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.8087 2.00000
3 -23.8006 2.00000
4 -23.2571 2.00000
5 -14.3131 2.00000
6 -13.1119 2.00000
7 -13.0407 2.00000
8 -11.0889 2.00000
9 -10.2462 2.00000
10 -9.6283 2.00000
11 -9.4523 2.00000
12 -9.2833 2.00000
13 -9.1633 2.00000
14 -8.9244 2.00000
15 -8.7415 2.00000
16 -8.5292 2.00000
17 -8.1694 2.00000
18 -7.6713 2.00000
19 -7.6233 2.00000
20 -7.1945 2.00000
21 -6.9920 2.00000
22 -6.8826 2.00000
23 -6.2118 2.00248
24 -6.1740 2.00550
25 -5.8744 1.97877
26 0.2628 0.00000
27 0.4313 0.00000
28 0.4906 0.00000
29 0.6627 0.00000
30 0.9348 0.00000
31 1.0628 0.00000
32 1.2995 0.00000
33 1.5316 0.00000
34 1.6073 0.00000
35 1.7211 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3286 2.00000
2 -23.8085 2.00000
3 -23.8007 2.00000
4 -23.2571 2.00000
5 -14.3137 2.00000
6 -13.1105 2.00000
7 -13.0405 2.00000
8 -11.0899 2.00000
9 -10.2709 2.00000
10 -9.6513 2.00000
11 -9.3694 2.00000
12 -9.1919 2.00000
13 -9.1206 2.00000
14 -9.0665 2.00000
15 -8.8049 2.00000
16 -8.5281 2.00000
17 -8.1404 2.00000
18 -7.6717 2.00000
19 -7.6239 2.00000
20 -7.1937 2.00000
21 -6.9924 2.00000
22 -6.8708 2.00000
23 -6.2126 2.00244
24 -6.1729 2.00561
25 -5.8792 1.99066
26 0.2608 0.00000
27 0.4398 0.00000
28 0.5163 0.00000
29 0.6888 0.00000
30 0.7440 0.00000
31 0.8563 0.00000
32 1.3177 0.00000
33 1.5209 0.00000
34 1.6729 0.00000
35 1.7546 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3286 2.00000
2 -23.8086 2.00000
3 -23.8005 2.00000
4 -23.2572 2.00000
5 -14.3131 2.00000
6 -13.1121 2.00000
7 -13.0407 2.00000
8 -11.0888 2.00000
9 -10.2442 2.00000
10 -9.6301 2.00000
11 -9.4517 2.00000
12 -9.2833 2.00000
13 -9.1640 2.00000
14 -8.9243 2.00000
15 -8.7413 2.00000
16 -8.5290 2.00000
17 -8.1696 2.00000
18 -7.6711 2.00000
19 -7.6235 2.00000
20 -7.1948 2.00000
21 -6.9921 2.00000
22 -6.8824 2.00000
23 -6.2086 2.00266
24 -6.1734 2.00556
25 -5.8807 1.99437
26 0.3257 0.00000
27 0.5175 0.00000
28 0.5323 0.00000
29 0.6530 0.00000
30 0.9171 0.00000
31 1.0917 0.00000
32 1.2498 0.00000
33 1.4602 0.00000
34 1.5060 0.00000
35 1.6285 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.8086 2.00000
3 -23.8006 2.00000
4 -23.2571 2.00000
5 -14.3131 2.00000
6 -13.1119 2.00000
7 -13.0407 2.00000
8 -11.0890 2.00000
9 -10.2459 2.00000
10 -9.6284 2.00000
11 -9.4522 2.00000
12 -9.2832 2.00000
13 -9.1639 2.00000
14 -8.9247 2.00000
15 -8.7414 2.00000
16 -8.5283 2.00000
17 -8.1699 2.00000
18 -7.6713 2.00000
19 -7.6234 2.00000
20 -7.1946 2.00000
21 -6.9908 2.00000
22 -6.8823 2.00000
23 -6.2114 2.00250
24 -6.1750 2.00539
25 -5.8756 1.98196
26 0.3573 0.00000
27 0.3864 0.00000
28 0.5561 0.00000
29 0.7184 0.00000
30 0.9305 0.00000
31 1.0349 0.00000
32 1.2637 0.00000
33 1.3663 0.00000
34 1.5388 0.00000
35 1.7249 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.8085 2.00000
3 -23.8005 2.00000
4 -23.2572 2.00000
5 -14.3137 2.00000
6 -13.1107 2.00000
7 -13.0404 2.00000
8 -11.0900 2.00000
9 -10.2689 2.00000
10 -9.6530 2.00000
11 -9.3687 2.00000
12 -9.1927 2.00000
13 -9.1206 2.00000
14 -9.0665 2.00000
15 -8.8046 2.00000
16 -8.5279 2.00000
17 -8.1407 2.00000
18 -7.6714 2.00000
19 -7.6241 2.00000
20 -7.1940 2.00000
21 -6.9926 2.00000
22 -6.8706 2.00000
23 -6.2089 2.00265
24 -6.1726 2.00565
25 -5.8856 2.00504
26 0.2834 0.00000
27 0.4018 0.00000
28 0.5360 0.00000
29 0.7304 0.00000
30 0.8677 0.00000
31 1.0737 0.00000
32 1.1841 0.00000
33 1.4029 0.00000
34 1.6252 0.00000
35 1.7315 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3282 2.00000
2 -23.8082 2.00000
3 -23.8002 2.00000
4 -23.2568 2.00000
5 -14.3130 2.00000
6 -13.1119 2.00000
7 -13.0405 2.00000
8 -11.0884 2.00000
9 -10.2438 2.00000
10 -9.6299 2.00000
11 -9.4512 2.00000
12 -9.2829 2.00000
13 -9.1642 2.00000
14 -8.9241 2.00000
15 -8.7409 2.00000
16 -8.5277 2.00000
17 -8.1698 2.00000
18 -7.6704 2.00000
19 -7.6229 2.00000
20 -7.1944 2.00000
21 -6.9907 2.00000
22 -6.8815 2.00000
23 -6.2077 2.00271
24 -6.1741 2.00548
25 -5.8813 1.99565
26 0.3522 0.00000
27 0.4759 0.00000
28 0.5488 0.00000
29 0.6818 0.00000
30 1.0330 0.00000
31 1.2179 0.00000
32 1.2499 0.00000
33 1.4402 0.00000
34 1.5451 0.00000
35 1.6333 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.766 -0.039 -0.019 0.002 0.049 0.023 -0.002
-16.766 20.574 0.049 0.024 -0.002 -0.062 -0.030 0.003
-0.039 0.049 -10.249 0.013 -0.037 12.661 -0.017 0.049
-0.019 0.024 0.013 -10.255 0.064 -0.017 12.669 -0.086
0.002 -0.002 -0.037 0.064 -10.351 0.049 -0.086 12.796
0.049 -0.062 12.661 -0.017 0.049 -15.559 0.022 -0.066
0.023 -0.030 -0.017 12.669 -0.086 0.022 -15.569 0.116
-0.002 0.003 0.049 -0.086 12.796 -0.066 0.116 -15.741
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.136 0.063 -0.005 0.055 0.025 -0.002
0.577 0.140 0.126 0.060 -0.006 0.025 0.012 -0.001
0.136 0.126 2.261 -0.029 0.074 0.276 -0.018 0.050
0.063 0.060 -0.029 2.296 -0.124 -0.018 0.289 -0.087
-0.005 -0.006 0.074 -0.124 2.472 0.050 -0.088 0.417
0.055 0.025 0.276 -0.018 0.050 0.038 -0.005 0.014
0.025 0.012 -0.018 0.289 -0.088 -0.005 0.042 -0.025
-0.002 -0.001 0.050 -0.087 0.417 0.014 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 126.73757 1232.48426 -291.74076 -36.02301 -36.66579 -733.77040
Hartree 824.24897 1679.85722 530.62404 -32.48175 -23.46021 -473.73028
E(xc) -204.56962 -203.96489 -204.83991 0.05650 -0.08645 -0.66302
Local -1529.72417 -3469.46014 -828.82740 70.89736 56.86386 1181.87467
n-local 14.88321 13.98098 15.39914 -0.43443 0.31055 0.99652
augment 7.63431 6.97363 7.96523 0.00560 0.04884 0.79508
Kinetic 750.36374 729.73520 760.90840 -1.95491 3.07208 24.30338
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8929241 -2.8606883 -2.9782175 0.0653495 0.0828900 -0.1940598
in kB -4.6349775 -4.5833299 -4.7716325 0.1047015 0.1328045 -0.3109182
external PRESSURE = -4.6633133 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
-----------------------------------------------------------------------------------------------
-.342E+02 0.183E+03 0.575E+02 0.349E+02 -.199E+03 -.650E+02 -.779E+00 0.158E+02 0.762E+01 0.183E-04 0.182E-03 0.275E-03
-.129E+03 -.443E+02 0.159E+03 0.133E+03 0.458E+02 -.177E+03 -.436E+01 -.157E+01 0.176E+02 0.815E-04 0.210E-03 -.222E-03
0.837E+02 0.571E+02 -.187E+03 -.814E+02 -.627E+02 0.206E+03 -.223E+01 0.561E+01 -.191E+02 -.915E-04 0.577E-04 0.275E-03
0.881E+02 -.158E+03 0.166E+02 -.100E+03 0.168E+03 -.248E+02 0.121E+02 -.984E+01 0.812E+01 0.518E-05 0.191E-03 0.862E-04
0.113E+03 0.139E+03 -.178E+02 -.116E+03 -.141E+03 0.177E+02 0.266E+01 0.236E+01 0.928E-01 -.631E-03 0.117E-03 0.570E-03
-.166E+03 0.800E+02 0.412E+02 0.169E+03 -.815E+02 -.411E+02 -.323E+01 0.151E+01 -.133E+00 0.529E-03 0.593E-03 -.267E-03
0.106E+03 -.908E+02 -.132E+03 -.107E+03 0.927E+02 0.134E+03 0.166E+01 -.186E+01 -.213E+01 0.120E-03 -.538E-04 -.264E-04
-.758E+02 -.154E+03 0.600E+02 0.774E+02 0.158E+03 -.606E+02 -.166E+01 -.297E+01 0.645E+00 -.935E-04 -.161E-03 0.109E-04
0.928E+01 0.409E+02 -.310E+02 -.925E+01 -.434E+02 0.329E+02 -.161E-01 0.256E+01 -.194E+01 -.496E-04 -.274E-04 0.429E-04
0.451E+02 0.154E+02 0.270E+02 -.475E+02 -.155E+02 -.290E+02 0.242E+01 0.996E-01 0.203E+01 -.414E-04 -.780E-06 0.392E-04
-.290E+02 0.257E+02 0.399E+02 0.301E+02 -.271E+02 -.426E+02 -.114E+01 0.147E+01 0.264E+01 0.422E-04 0.467E-05 -.532E-04
-.453E+02 0.923E+01 -.282E+02 0.475E+02 -.923E+01 0.305E+02 -.211E+01 0.101E-01 -.235E+01 0.405E-04 0.340E-04 0.196E-04
0.506E+02 -.169E+02 -.893E+01 -.538E+02 0.175E+02 0.866E+01 0.311E+01 -.667E+00 0.289E+00 0.176E-04 -.102E-04 0.417E-04
-.649E+01 -.235E+02 -.488E+02 0.773E+01 0.247E+02 0.515E+02 -.124E+01 -.116E+01 -.270E+01 -.100E-06 0.779E-05 0.145E-04
-.581E-01 -.130E+02 0.183E+02 0.243E+01 0.168E+02 -.206E+02 -.240E+01 -.379E+01 0.225E+01 0.536E-05 -.500E-04 0.368E-04
0.309E+01 -.319E+02 0.430E+02 -.388E+01 0.336E+02 -.456E+02 0.816E+00 -.166E+01 0.265E+01 0.149E-04 0.107E-04 -.622E-05
-.389E+02 -.331E+02 -.183E+02 0.411E+02 0.346E+02 0.201E+02 -.219E+01 -.149E+01 -.173E+01 -.426E-04 -.524E-05 -.728E-05
0.221E+02 0.805E+01 -.225E+01 -.245E+02 -.118E+02 0.446E+01 0.241E+01 0.382E+01 -.223E+01 0.552E-04 0.222E-04 0.109E-04
-----------------------------------------------------------------------------------------------
-.380E+01 -.830E+01 -.116E+02 0.114E-12 0.160E-13 0.799E-14 0.379E+01 0.828E+01 0.116E+02 -.201E-04 0.112E-02 0.840E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72538 2.15011 4.94155 -0.110224 -0.048875 0.051564
5.70406 4.51219 4.05017 0.025712 -0.104299 0.002987
3.22490 3.49561 6.75670 0.001033 0.055876 -0.004085
3.75473 5.79543 5.42856 0.043314 0.010697 -0.063810
3.33306 2.14976 5.81635 0.014549 -0.038760 -0.030415
6.06546 2.95846 4.45540 0.019086 0.073888 -0.033480
3.00591 5.12760 6.72589 -0.035969 -0.056487 0.038464
5.11819 5.96912 4.52483 -0.038059 0.056157 0.014739
3.34063 0.96862 6.71582 0.013107 0.022499 0.012551
2.19017 2.10861 4.86088 0.002858 0.007596 0.009566
6.59020 2.28504 3.24336 0.006331 -0.006629 -0.024559
7.05856 2.95864 5.56535 0.022101 0.017045 0.012748
1.55810 5.43669 6.59440 -0.016522 -0.005219 0.016011
3.58473 5.67064 7.98299 0.002757 0.003124 0.008925
3.15478 9.15497 4.33324 -0.026582 -0.032212 0.006903
4.74783 6.73108 3.30620 0.030240 -0.010284 0.005736
6.14949 6.66763 5.34106 0.023135 0.014114 -0.001661
2.79469 8.58498 4.66783 0.023134 0.041769 -0.022183
-----------------------------------------------------------------------------------
total drift: -0.013942 -0.012290 0.014170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3640007456 eV
energy without entropy= -91.3784453350 energy(sigma->0) = -91.36881561
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.217
2 1.235 2.975 0.005 4.215
3 1.237 2.971 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.672 0.955 0.305 1.932
6 0.672 0.957 0.308 1.936
7 0.673 0.957 0.307 1.936
8 0.672 0.956 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.382
User time (sec): 156.579
System time (sec): 0.804
Elapsed time (sec): 157.544
Maximum memory used (kb): 892992.
Average memory used (kb): N/A
Minor page faults: 180679
Major page faults: 0
Voluntary context switches: 3964