./iterations/neb0_image09_iter175_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 04:39:04
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 0.217 0.494- 6 1.64 5 1.64
2 0.568 0.452 0.401- 8 1.64 6 1.65
3 0.323 0.349 0.678- 5 1.64 7 1.65
4 0.374 0.578 0.543- 7 1.65 8 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.355 0.568 0.799- 7 1.49
15 0.319 0.904 0.425- 18 0.76
16 0.474 0.677 0.332- 8 1.48
17 0.615 0.665 0.534- 8 1.49
18 0.289 0.856 0.474- 15 0.76
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)
0.472138290 0.216759110 0.493929800
0.567776920 0.452445430 0.400700260
0.323232900 0.349155420 0.678183950
0.374310840 0.578481270 0.542699330
0.333627300 0.215663430 0.582623300
0.605573480 0.298417110 0.444535570
0.299034750 0.512039360 0.673062870
0.510289380 0.597668650 0.451776450
0.335817120 0.096950380 0.671617360
0.218303470 0.212914900 0.488257980
0.659478030 0.229149080 0.324999120
0.704527320 0.302220690 0.556143590
0.153913780 0.540612140 0.658979650
0.355317310 0.568295650 0.798547320
0.319258630 0.903954730 0.424978410
0.474078680 0.676719030 0.331829840
0.614666950 0.665308230 0.533714950
0.288740950 0.855763300 0.474477970
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)
0.47213829 0.21675911 0.49392980
0.56777692 0.45244543 0.40070026
0.32323290 0.34915542 0.67818395
0.37431084 0.57848127 0.54269933
0.33362730 0.21566343 0.58262330
0.60557348 0.29841711 0.44453557
0.29903475 0.51203936 0.67306287
0.51028938 0.59766865 0.45177645
0.33581712 0.09695038 0.67161736
0.21830347 0.21291490 0.48825798
0.65947803 0.22914908 0.32499912
0.70452732 0.30222069 0.55614359
0.15391378 0.54061214 0.65897965
0.35531731 0.56829565 0.79854732
0.31925863 0.90395473 0.42497841
0.47407868 0.67671903 0.33182984
0.61466695 0.66530823 0.53371495
0.28874095 0.85576330 0.47447797
position of ions in cartesian coordinates (Angst):
4.72138290 2.16759110 4.93929800
5.67776920 4.52445430 4.00700260
3.23232900 3.49155420 6.78183950
3.74310840 5.78481270 5.42699330
3.33627300 2.15663430 5.82623300
6.05573480 2.98417110 4.44535570
2.99034750 5.12039360 6.73062870
5.10289380 5.97668650 4.51776450
3.35817120 0.96950380 6.71617360
2.18303470 2.12914900 4.88257980
6.59478030 2.29149080 3.24999120
7.04527320 3.02220690 5.56143590
1.53913780 5.40612140 6.58979650
3.55317310 5.68295650 7.98547320
3.19258630 9.03954730 4.24978410
4.74078680 6.76719030 3.31829840
6.14666950 6.65308230 5.33714950
2.88740950 8.55763300 4.74477970
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3739805E+03 (-0.1427991E+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 = 1067.08160487
-Hartree energ DENC = -2858.85037459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04351275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01917610
eigenvalues EBANDS = -267.03820957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.98052755 eV
energy without entropy = 373.96135145 energy(sigma->0) = 373.97413552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707452E+03 (-0.3579951E+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 = 1067.08160487
-Hartree energ DENC = -2858.85037459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04351275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146238
eigenvalues EBANDS = -637.76566078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23536262 eV
energy without entropy = 3.23390024 energy(sigma->0) = 3.23487516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9985436E+02 (-0.9952164E+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 = 1067.08160487
-Hartree energ DENC = -2858.85037459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04351275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01458171
eigenvalues EBANDS = -737.63314351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.61900078 eV
energy without entropy = -96.63358249 energy(sigma->0) = -96.62386135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4622290E+01 (-0.4611527E+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 = 1067.08160487
-Hartree energ DENC = -2858.85037459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04351275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01834459
eigenvalues EBANDS = -742.25919609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24129048 eV
energy without entropy = -101.25963507 energy(sigma->0) = -101.24740535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9138649E-01 (-0.9134624E-01)
number of electron 49.9999979 magnetization
augmentation part 2.6991413 magnetization
Broyden mixing:
rms(total) = 0.22669E+01 rms(broyden)= 0.22660E+01
rms(prec ) = 0.27704E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -2858.85037459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04351275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01798036
eigenvalues EBANDS = -742.35021835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33267697 eV
energy without entropy = -101.35065733 energy(sigma->0) = -101.33867043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8656819E+01 (-0.3092267E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1303087 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.13220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -2960.76478783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87993749
PAW double counting = 3153.17770981 -3091.56761149
entropy T*S EENTRO = 0.01781833
eigenvalues EBANDS = -637.13568036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67585798 eV
energy without entropy = -92.69367631 energy(sigma->0) = -92.68179742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8669331E+00 (-0.1714997E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0447403 magnetization
Broyden mixing:
rms(total) = 0.47936E+00 rms(broyden)= 0.47929E+00
rms(prec ) = 0.58315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1129 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -2987.02360412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05543465
PAW double counting = 4864.27344684 -4802.78678569
entropy T*S EENTRO = 0.01559288
eigenvalues EBANDS = -612.05976551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80892488 eV
energy without entropy = -91.82451776 energy(sigma->0) = -91.81412251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3756840E+00 (-0.5452140E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0635630 magnetization
Broyden mixing:
rms(total) = 0.16265E+00 rms(broyden)= 0.16263E+00
rms(prec ) = 0.22158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1938 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3002.65595004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36107093
PAW double counting = 5633.10356941 -5571.62869070
entropy T*S EENTRO = 0.01421442
eigenvalues EBANDS = -597.34421101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43324092 eV
energy without entropy = -91.44745534 energy(sigma->0) = -91.43797906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8144273E-01 (-0.1311043E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0657302 magnetization
Broyden mixing:
rms(total) = 0.42330E-01 rms(broyden)= 0.42309E-01
rms(prec ) = 0.85218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
2.4291 1.0962 1.0962 1.6717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3018.38943016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36415684
PAW double counting = 5932.77486281 -5871.35313211
entropy T*S EENTRO = 0.01417987
eigenvalues EBANDS = -582.47919150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35179818 eV
energy without entropy = -91.36597805 energy(sigma->0) = -91.35652480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8359866E-02 (-0.4373205E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0552044 magnetization
Broyden mixing:
rms(total) = 0.29854E-01 rms(broyden)= 0.29842E-01
rms(prec ) = 0.52948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
2.4723 2.4723 0.9465 1.1565 1.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3028.13395574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74706191
PAW double counting = 5945.04424726 -5883.63750542
entropy T*S EENTRO = 0.01454728
eigenvalues EBANDS = -573.09458967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34343832 eV
energy without entropy = -91.35798559 energy(sigma->0) = -91.34828741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4325746E-02 (-0.1159152E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0619127 magnetization
Broyden mixing:
rms(total) = 0.13250E-01 rms(broyden)= 0.13243E-01
rms(prec ) = 0.29296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
2.7773 1.9124 1.9124 0.9532 1.1640 1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3029.47788950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66384773
PAW double counting = 5867.63151021 -5806.17955075
entropy T*S EENTRO = 0.01449598
eigenvalues EBANDS = -571.71693380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34776406 eV
energy without entropy = -91.36226004 energy(sigma->0) = -91.35259605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3195119E-02 (-0.2826792E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0624737 magnetization
Broyden mixing:
rms(total) = 0.10611E-01 rms(broyden)= 0.10610E-01
rms(prec ) = 0.19032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7479
3.4681 2.5234 1.9900 1.1423 1.1423 0.9845 0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3032.43940572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76013098
PAW double counting = 5883.04105531 -5821.58542408
entropy T*S EENTRO = 0.01445260
eigenvalues EBANDS = -568.85852433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35095918 eV
energy without entropy = -91.36541178 energy(sigma->0) = -91.35577671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3449864E-02 (-0.1076715E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0608533 magnetization
Broyden mixing:
rms(total) = 0.46121E-02 rms(broyden)= 0.46105E-02
rms(prec ) = 0.93204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8251
4.1932 2.5275 2.1603 0.9415 1.3070 1.1174 1.1770 1.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3033.93777721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76988411
PAW double counting = 5881.01239390 -5819.55611253
entropy T*S EENTRO = 0.01449915
eigenvalues EBANDS = -567.37405253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35440904 eV
energy without entropy = -91.36890819 energy(sigma->0) = -91.35924209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3316253E-02 (-0.8057899E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0596982 magnetization
Broyden mixing:
rms(total) = 0.38269E-02 rms(broyden)= 0.38237E-02
rms(prec ) = 0.61435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
5.2713 2.6456 2.2753 1.3563 0.9218 1.1149 1.1149 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3034.68226272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78114845
PAW double counting = 5888.50701359 -5827.05322102
entropy T*S EENTRO = 0.01454815
eigenvalues EBANDS = -566.64170781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35772530 eV
energy without entropy = -91.37227345 energy(sigma->0) = -91.36257468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1327080E-02 (-0.1576520E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0594251 magnetization
Broyden mixing:
rms(total) = 0.33625E-02 rms(broyden)= 0.33620E-02
rms(prec ) = 0.48728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
6.2288 2.8438 2.3333 1.9041 1.1656 1.1656 0.9340 0.9340 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3034.84479039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78404205
PAW double counting = 5889.81696222 -5828.36388800
entropy T*S EENTRO = 0.01452461
eigenvalues EBANDS = -566.48265893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35905238 eV
energy without entropy = -91.37357699 energy(sigma->0) = -91.36389391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1486607E-02 (-0.3101971E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0604819 magnetization
Broyden mixing:
rms(total) = 0.15923E-02 rms(broyden)= 0.15898E-02
rms(prec ) = 0.24016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0263
6.8800 3.2326 2.5766 2.0061 1.3016 1.1563 1.1563 0.9415 0.9415 1.0484
1.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3034.73554919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77140294
PAW double counting = 5884.34110654 -5822.88569141
entropy T*S EENTRO = 0.01450302
eigenvalues EBANDS = -566.58306696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36053899 eV
energy without entropy = -91.37504201 energy(sigma->0) = -91.36537333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4888287E-03 (-0.7504097E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0607373 magnetization
Broyden mixing:
rms(total) = 0.13743E-02 rms(broyden)= 0.13737E-02
rms(prec ) = 0.17726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0385
7.0663 3.5211 2.6235 2.3539 1.6579 1.0501 1.0501 0.9191 0.9988 0.9988
1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3034.72571893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76999227
PAW double counting = 5884.12526870 -5822.66985691
entropy T*S EENTRO = 0.01451664
eigenvalues EBANDS = -566.59198566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36102781 eV
energy without entropy = -91.37554446 energy(sigma->0) = -91.36586669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2475224E-03 (-0.4392080E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0604625 magnetization
Broyden mixing:
rms(total) = 0.82891E-03 rms(broyden)= 0.82853E-03
rms(prec ) = 0.10195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0304
7.2406 4.1632 2.7264 2.4079 1.7664 1.1518 1.1518 0.9512 0.9512 1.0700
1.0700 0.9266 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3034.70853354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76943944
PAW double counting = 5884.29494611 -5822.83999282
entropy T*S EENTRO = 0.01452084
eigenvalues EBANDS = -566.60841143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36127534 eV
energy without entropy = -91.37579618 energy(sigma->0) = -91.36611562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4539982E-04 (-0.5804027E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0603263 magnetization
Broyden mixing:
rms(total) = 0.48633E-03 rms(broyden)= 0.48620E-03
rms(prec ) = 0.63683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0262
7.6024 4.3497 2.7451 2.3810 1.8878 0.9597 0.9829 0.9829 1.1160 1.1160
1.1125 1.1125 1.0090 1.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3034.71779327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77019639
PAW double counting = 5885.02290699 -5823.56823608
entropy T*S EENTRO = 0.01452027
eigenvalues EBANDS = -566.59967111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36132074 eV
energy without entropy = -91.37584100 energy(sigma->0) = -91.36616082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2841035E-04 (-0.5044610E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0602927 magnetization
Broyden mixing:
rms(total) = 0.15203E-03 rms(broyden)= 0.15165E-03
rms(prec ) = 0.23439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0471
7.8281 4.6418 2.6768 2.6768 2.0129 1.7227 1.0031 1.0031 1.1161 1.1161
1.0746 1.0746 0.9312 0.9312 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3034.71803707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77053472
PAW double counting = 5885.21552936 -5823.76089576
entropy T*S EENTRO = 0.01451630
eigenvalues EBANDS = -566.59975276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36134915 eV
energy without entropy = -91.37586545 energy(sigma->0) = -91.36618791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2322720E-04 (-0.3907038E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0603186 magnetization
Broyden mixing:
rms(total) = 0.21769E-03 rms(broyden)= 0.21760E-03
rms(prec ) = 0.27340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
7.9282 4.8028 2.7723 2.7723 2.1592 1.8245 1.0162 1.0162 1.1239 1.1239
1.0074 1.0074 0.9148 0.9148 1.0094 1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3034.71057821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77014006
PAW double counting = 5885.12003368 -5823.66533134
entropy T*S EENTRO = 0.01451464
eigenvalues EBANDS = -566.60690726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36137237 eV
energy without entropy = -91.37588701 energy(sigma->0) = -91.36621059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3491894E-05 (-0.6944823E-07)
number of electron 49.9999981 magnetization
augmentation part 2.0603186 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.08160487
-Hartree energ DENC = -3034.71091300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77015512
PAW double counting = 5885.16099725 -5823.70628099
entropy T*S EENTRO = 0.01451523
eigenvalues EBANDS = -566.60660553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36137587 eV
energy without entropy = -91.37589109 energy(sigma->0) = -91.36621427
--------------------------------------------------------------------------------------------------------
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 -79.6930 2 -79.7065 3 -79.7314 4 -79.7451 5 -93.1395
6 -93.1344 7 -93.1803 8 -93.1495 9 -39.6789 10 -39.6505
11 -39.6896 12 -39.6369 13 -39.7188 14 -39.7190 15 -40.3918
16 -39.6961 17 -39.6620 18 -40.3972
E-fermi : -5.7231 XC(G=0): -2.6011 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3139 2.00000
2 -23.7997 2.00000
3 -23.7812 2.00000
4 -23.2439 2.00000
5 -14.2897 2.00000
6 -13.1007 2.00000
7 -13.0086 2.00000
8 -11.0625 2.00000
9 -10.2825 2.00000
10 -9.6534 2.00000
11 -9.3927 2.00000
12 -9.1750 2.00000
13 -9.1321 2.00000
14 -9.0385 2.00000
15 -8.7941 2.00000
16 -8.5025 2.00000
17 -8.1233 2.00000
18 -7.6744 2.00000
19 -7.6398 2.00000
20 -7.1732 2.00000
21 -6.9662 2.00000
22 -6.8582 2.00000
23 -6.2205 2.00245
24 -6.1768 2.00611
25 -5.8856 1.98632
26 0.1836 0.00000
27 0.3875 0.00000
28 0.5146 0.00000
29 0.5734 0.00000
30 0.7449 0.00000
31 1.2944 0.00000
32 1.4009 0.00000
33 1.5025 0.00000
34 1.5667 0.00000
35 1.7765 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3143 2.00000
2 -23.8002 2.00000
3 -23.7816 2.00000
4 -23.2444 2.00000
5 -14.2899 2.00000
6 -13.1012 2.00000
7 -13.0088 2.00000
8 -11.0631 2.00000
9 -10.2808 2.00000
10 -9.6557 2.00000
11 -9.3925 2.00000
12 -9.1762 2.00000
13 -9.1327 2.00000
14 -9.0389 2.00000
15 -8.7943 2.00000
16 -8.5030 2.00000
17 -8.1240 2.00000
18 -7.6750 2.00000
19 -7.6409 2.00000
20 -7.1744 2.00000
21 -6.9669 2.00000
22 -6.8592 2.00000
23 -6.2171 2.00264
24 -6.1773 2.00606
25 -5.8929 2.00317
26 0.3055 0.00000
27 0.3366 0.00000
28 0.5668 0.00000
29 0.6796 0.00000
30 0.7269 0.00000
31 0.9604 0.00000
32 1.4049 0.00000
33 1.5278 0.00000
34 1.6766 0.00000
35 1.6960 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3143 2.00000
2 -23.8001 2.00000
3 -23.7817 2.00000
4 -23.2444 2.00000
5 -14.2893 2.00000
6 -13.1024 2.00000
7 -13.0091 2.00000
8 -11.0619 2.00000
9 -10.2578 2.00000
10 -9.6311 2.00000
11 -9.4604 2.00000
12 -9.2915 2.00000
13 -9.1531 2.00000
14 -8.9133 2.00000
15 -8.7272 2.00000
16 -8.5033 2.00000
17 -8.1562 2.00000
18 -7.6732 2.00000
19 -7.6401 2.00000
20 -7.1752 2.00000
21 -6.9651 2.00000
22 -6.8705 2.00000
23 -6.2204 2.00246
24 -6.1805 2.00569
25 -5.8822 1.97773
26 0.2695 0.00000
27 0.4424 0.00000
28 0.4996 0.00000
29 0.6397 0.00000
30 0.9330 0.00000
31 1.0692 0.00000
32 1.2820 0.00000
33 1.4852 0.00000
34 1.5961 0.00000
35 1.7097 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3143 2.00000
2 -23.8002 2.00000
3 -23.7816 2.00000
4 -23.2444 2.00000
5 -14.2899 2.00000
6 -13.1010 2.00000
7 -13.0088 2.00000
8 -11.0630 2.00000
9 -10.2825 2.00000
10 -9.6539 2.00000
11 -9.3931 2.00000
12 -9.1757 2.00000
13 -9.1327 2.00000
14 -9.0393 2.00000
15 -8.7946 2.00000
16 -8.5021 2.00000
17 -8.1243 2.00000
18 -7.6751 2.00000
19 -7.6408 2.00000
20 -7.1746 2.00000
21 -6.9656 2.00000
22 -6.8590 2.00000
23 -6.2210 2.00243
24 -6.1786 2.00590
25 -5.8874 1.99074
26 0.2766 0.00000
27 0.4273 0.00000
28 0.5053 0.00000
29 0.6671 0.00000
30 0.7416 0.00000
31 0.8654 0.00000
32 1.3055 0.00000
33 1.5629 0.00000
34 1.6704 0.00000
35 1.7579 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3144 2.00000
2 -23.8000 2.00000
3 -23.7817 2.00000
4 -23.2444 2.00000
5 -14.2893 2.00000
6 -13.1026 2.00000
7 -13.0091 2.00000
8 -11.0618 2.00000
9 -10.2558 2.00000
10 -9.6330 2.00000
11 -9.4599 2.00000
12 -9.2914 2.00000
13 -9.1538 2.00000
14 -8.9133 2.00000
15 -8.7269 2.00000
16 -8.5031 2.00000
17 -8.1563 2.00000
18 -7.6731 2.00000
19 -7.6401 2.00000
20 -7.1755 2.00000
21 -6.9652 2.00000
22 -6.8703 2.00000
23 -6.2170 2.00265
24 -6.1798 2.00576
25 -5.8888 1.99406
26 0.3272 0.00000
27 0.5233 0.00000
28 0.5437 0.00000
29 0.6528 0.00000
30 0.9142 0.00000
31 1.0782 0.00000
32 1.2406 0.00000
33 1.4487 0.00000
34 1.5108 0.00000
35 1.5684 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3143 2.00000
2 -23.8002 2.00000
3 -23.7817 2.00000
4 -23.2443 2.00000
5 -14.2893 2.00000
6 -13.1025 2.00000
7 -13.0090 2.00000
8 -11.0620 2.00000
9 -10.2576 2.00000
10 -9.6311 2.00000
11 -9.4602 2.00000
12 -9.2913 2.00000
13 -9.1538 2.00000
14 -8.9135 2.00000
15 -8.7272 2.00000
16 -8.5024 2.00000
17 -8.1567 2.00000
18 -7.6732 2.00000
19 -7.6401 2.00000
20 -7.1754 2.00000
21 -6.9639 2.00000
22 -6.8701 2.00000
23 -6.2202 2.00247
24 -6.1814 2.00558
25 -5.8832 1.98044
26 0.3596 0.00000
27 0.3902 0.00000
28 0.5644 0.00000
29 0.6986 0.00000
30 0.9191 0.00000
31 1.0287 0.00000
32 1.2477 0.00000
33 1.3766 0.00000
34 1.5358 0.00000
35 1.7490 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3143 2.00000
2 -23.8002 2.00000
3 -23.7815 2.00000
4 -23.2445 2.00000
5 -14.2899 2.00000
6 -13.1011 2.00000
7 -13.0088 2.00000
8 -11.0631 2.00000
9 -10.2805 2.00000
10 -9.6556 2.00000
11 -9.3925 2.00000
12 -9.1764 2.00000
13 -9.1327 2.00000
14 -9.0394 2.00000
15 -8.7942 2.00000
16 -8.5019 2.00000
17 -8.1245 2.00000
18 -7.6749 2.00000
19 -7.6410 2.00000
20 -7.1749 2.00000
21 -6.9659 2.00000
22 -6.8588 2.00000
23 -6.2169 2.00265
24 -6.1782 2.00594
25 -5.8940 2.00553
26 0.2891 0.00000
27 0.3954 0.00000
28 0.5296 0.00000
29 0.7217 0.00000
30 0.8638 0.00000
31 1.0701 0.00000
32 1.1947 0.00000
33 1.3998 0.00000
34 1.5997 0.00000
35 1.7580 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3139 2.00000
2 -23.7998 2.00000
3 -23.7813 2.00000
4 -23.2440 2.00000
5 -14.2892 2.00000
6 -13.1024 2.00000
7 -13.0089 2.00000
8 -11.0614 2.00000
9 -10.2554 2.00000
10 -9.6326 2.00000
11 -9.4593 2.00000
12 -9.2910 2.00000
13 -9.1540 2.00000
14 -8.9129 2.00000
15 -8.7266 2.00000
16 -8.5018 2.00000
17 -8.1565 2.00000
18 -7.6725 2.00000
19 -7.6396 2.00000
20 -7.1750 2.00000
21 -6.9638 2.00000
22 -6.8694 2.00000
23 -6.2161 2.00270
24 -6.1806 2.00568
25 -5.8892 1.99484
26 0.3502 0.00000
27 0.4762 0.00000
28 0.5572 0.00000
29 0.6786 0.00000
30 1.0204 0.00000
31 1.2063 0.00000
32 1.2414 0.00000
33 1.4215 0.00000
34 1.5397 0.00000
35 1.6363 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
13.681 -16.764 -0.039 -0.019 0.002 0.049 0.024 -0.002
-16.764 20.570 0.049 0.024 -0.002 -0.062 -0.030 0.003
-0.039 0.049 -10.247 0.013 -0.038 12.657 -0.018 0.050
-0.019 0.024 0.013 -10.253 0.065 -0.018 12.666 -0.087
0.002 -0.002 -0.038 0.065 -10.347 0.050 -0.087 12.791
0.049 -0.062 12.657 -0.018 0.050 -15.554 0.024 -0.067
0.024 -0.030 -0.018 12.666 -0.087 0.024 -15.566 0.116
-0.002 0.003 0.050 -0.087 12.791 -0.067 0.116 -15.733
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.135 0.064 -0.006 0.055 0.026 -0.003
0.576 0.140 0.125 0.061 -0.006 0.025 0.012 -0.001
0.135 0.125 2.261 -0.030 0.075 0.276 -0.019 0.051
0.064 0.061 -0.030 2.297 -0.125 -0.019 0.290 -0.088
-0.006 -0.006 0.075 -0.125 2.467 0.051 -0.088 0.414
0.055 0.025 0.276 -0.019 0.051 0.038 -0.006 0.015
0.026 0.012 -0.019 0.290 -0.088 -0.006 0.043 -0.025
-0.003 -0.001 0.051 -0.088 0.414 0.015 -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 107.87147 1218.99262 -259.78460 -42.49341 -46.92728 -737.68829
Hartree 810.43906 1672.07583 552.19892 -36.11863 -29.58399 -476.39894
E(xc) -204.54073 -203.97220 -204.71986 0.03351 -0.11424 -0.67976
Local -1497.85796 -3449.99119 -879.83856 80.17158 72.40593 1188.16685
n-local 14.97024 14.39050 15.10995 -0.38597 0.38227 1.06959
augment 7.63137 6.96788 7.90841 0.01561 0.06316 0.79570
Kinetic 750.76677 731.22115 758.37197 -1.31071 3.99318 24.81314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1867189 -2.7823544 -3.2207220 -0.0880292 0.2190208 0.0782896
in kB -5.1056887 -4.4578251 -5.1601677 -0.1410384 0.3509101 0.1254338
external PRESSURE = -4.9078939 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.183E+03 0.577E+02 0.353E+02 -.199E+03 -.654E+02 -.803E+00 0.158E+02 0.774E+01 0.921E-04 0.226E-03 0.288E-03
-.125E+03 -.442E+02 0.166E+03 0.128E+03 0.457E+02 -.185E+03 -.376E+01 -.154E+01 0.189E+02 0.148E-03 0.253E-03 -.286E-03
0.800E+02 0.579E+02 -.191E+03 -.772E+02 -.635E+02 0.211E+03 -.275E+01 0.576E+01 -.197E+02 -.103E-03 0.200E-04 0.479E-03
0.886E+02 -.156E+03 0.153E+02 -.101E+03 0.165E+03 -.233E+02 0.120E+02 -.929E+01 0.800E+01 -.464E-04 0.280E-03 0.804E-04
0.113E+03 0.140E+03 -.175E+02 -.115E+03 -.142E+03 0.175E+02 0.268E+01 0.225E+01 -.176E-01 -.832E-03 0.225E-03 0.804E-03
-.167E+03 0.794E+02 0.400E+02 0.170E+03 -.807E+02 -.399E+02 -.325E+01 0.128E+01 -.104E+00 0.734E-03 0.659E-03 -.336E-03
0.107E+03 -.914E+02 -.130E+03 -.108E+03 0.930E+02 0.132E+03 0.185E+01 -.168E+01 -.239E+01 0.149E-03 -.162E-03 -.293E-04
-.753E+02 -.155E+03 0.578E+02 0.771E+02 0.158E+03 -.585E+02 -.185E+01 -.307E+01 0.755E+00 -.133E-03 -.919E-04 0.451E-04
0.884E+01 0.412E+02 -.306E+02 -.878E+01 -.438E+02 0.326E+02 -.510E-01 0.258E+01 -.193E+01 -.609E-04 -.405E-04 0.605E-04
0.454E+02 0.155E+02 0.267E+02 -.478E+02 -.155E+02 -.286E+02 0.244E+01 0.669E-01 0.200E+01 -.681E-04 -.136E-05 0.396E-04
-.294E+02 0.261E+02 0.393E+02 0.305E+02 -.276E+02 -.420E+02 -.117E+01 0.151E+01 0.261E+01 0.618E-04 -.111E-06 -.657E-04
-.454E+02 0.824E+01 -.283E+02 0.475E+02 -.816E+01 0.306E+02 -.209E+01 -.714E-01 -.234E+01 0.633E-04 0.355E-04 0.270E-04
0.508E+02 -.163E+02 -.859E+01 -.540E+02 0.169E+02 0.828E+01 0.312E+01 -.615E+00 0.306E+00 0.829E-05 -.834E-05 0.445E-04
-.593E+01 -.240E+02 -.486E+02 0.715E+01 0.252E+02 0.513E+02 -.121E+01 -.120E+01 -.271E+01 0.139E-05 0.105E-04 0.199E-04
0.128E+01 -.130E+02 0.228E+02 0.673E+00 0.161E+02 -.260E+02 -.201E+01 -.317E+01 0.328E+01 0.107E-04 -.456E-04 0.462E-04
0.282E+01 -.325E+02 0.423E+02 -.362E+01 0.342E+02 -.450E+02 0.797E+00 -.173E+01 0.262E+01 0.163E-04 0.232E-04 -.113E-04
-.392E+02 -.327E+02 -.186E+02 0.415E+02 0.342E+02 0.203E+02 -.221E+01 -.144E+01 -.173E+01 -.378E-04 0.400E-05 -.477E-05
0.204E+02 0.449E+01 -.709E+01 -.224E+02 -.759E+01 0.103E+02 0.202E+01 0.320E+01 -.326E+01 0.535E-04 0.170E-04 0.436E-05
-----------------------------------------------------------------------------------------------
-.375E+01 -.865E+01 -.120E+02 -.533E-13 0.141E-12 -.764E-13 0.374E+01 0.864E+01 0.120E+02 0.576E-04 0.140E-02 0.121E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72138 2.16759 4.93930 -0.082664 -0.021979 0.050204
5.67777 4.52445 4.00700 0.001868 -0.042232 0.013086
3.23233 3.49155 6.78184 0.001075 0.109545 0.005155
3.74311 5.78481 5.42699 0.015376 -0.016553 0.015587
3.33627 2.15663 5.82623 0.049769 -0.065279 -0.067103
6.05573 2.98417 4.44536 0.014470 0.015985 -0.006580
2.99035 5.12039 6.73063 0.055748 -0.018289 -0.064764
5.10289 5.97669 4.51776 -0.038584 -0.012927 0.073745
3.35817 0.96950 6.71617 0.000967 0.002904 0.010815
2.18303 2.12915 4.88258 0.007905 -0.011545 0.006113
6.59478 2.29149 3.24999 0.004057 -0.000299 -0.015621
7.04527 3.02221 5.56144 -0.010042 0.005462 -0.013628
1.53914 5.40612 6.58980 -0.020136 0.006303 -0.002184
3.55317 5.68296 7.98547 0.009293 0.015952 0.010874
3.19259 9.03955 4.24978 -0.060897 -0.069635 0.082042
4.74079 6.76719 3.31830 -0.006894 -0.003607 -0.027403
6.14667 6.65308 5.33715 0.010194 0.008023 0.021025
2.88741 8.55763 4.74478 0.048496 0.098171 -0.091362
-----------------------------------------------------------------------------------
total drift: -0.012709 -0.009849 0.016527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3613758654 eV
energy without entropy= -91.3758910907 energy(sigma->0) = -91.36621427
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.238 2.969 0.005 4.212
4 1.235 2.974 0.005 4.213
5 0.673 0.955 0.305 1.933
6 0.671 0.956 0.307 1.934
7 0.673 0.955 0.304 1.931
8 0.672 0.955 0.305 1.933
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 0.156 0.001 0.000 0.158
16 0.153 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 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.977
User time (sec): 158.121
System time (sec): 0.856
Elapsed time (sec): 159.104
Maximum memory used (kb): 895124.
Average memory used (kb): N/A
Minor page faults: 175566
Major page faults: 0
Voluntary context switches: 2485