./iterations/neb0_image09_iter221_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:48:42
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 0.215 0.494- 5 1.64 6 1.64
2 0.570 0.452 0.403- 8 1.64 6 1.64
3 0.323 0.349 0.677- 7 1.64 5 1.65
4 0.375 0.579 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 0.606 0.297 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.097 0.671- 5 1.48
10 0.219 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.299 0.556- 6 1.49
13 0.155 0.542 0.659- 7 1.49
14 0.357 0.568 0.798- 7 1.49
15 0.317 0.911 0.430- 18 0.76
16 0.474 0.674 0.331- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.283 0.857 0.470- 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)
0.472063880 0.215341920 0.493901900
0.569619460 0.451669550 0.403111980
0.322747810 0.349467280 0.676542270
0.375327390 0.578908920 0.543136770
0.333397690 0.215016180 0.581758110
0.606136590 0.296979180 0.444930040
0.300021490 0.512310910 0.672865850
0.511386510 0.597195790 0.452515850
0.334704190 0.096838640 0.671445690
0.218641050 0.211678910 0.486826240
0.659182670 0.228726390 0.324354550
0.705385500 0.299221250 0.556257690
0.155035450 0.542485690 0.659317450
0.357243130 0.567965260 0.798471920
0.317202130 0.911326900 0.430023890
0.474351400 0.673795660 0.331243010
0.614769870 0.666486780 0.534480120
0.282869900 0.857102740 0.469874330
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)
0.47206388 0.21534192 0.49390190
0.56961946 0.45166955 0.40311198
0.32274781 0.34946728 0.67654227
0.37532739 0.57890892 0.54313677
0.33339769 0.21501618 0.58175811
0.60613659 0.29697918 0.44493004
0.30002149 0.51231091 0.67286585
0.51138651 0.59719579 0.45251585
0.33470419 0.09683864 0.67144569
0.21864105 0.21167891 0.48682624
0.65918267 0.22872639 0.32435455
0.70538550 0.29922125 0.55625769
0.15503545 0.54248569 0.65931745
0.35724313 0.56796526 0.79847192
0.31720213 0.91132690 0.43002389
0.47435140 0.67379566 0.33124301
0.61476987 0.66648678 0.53448012
0.28286990 0.85710274 0.46987433
position of ions in cartesian coordinates (Angst):
4.72063880 2.15341920 4.93901900
5.69619460 4.51669550 4.03111980
3.22747810 3.49467280 6.76542270
3.75327390 5.78908920 5.43136770
3.33397690 2.15016180 5.81758110
6.06136590 2.96979180 4.44930040
3.00021490 5.12310910 6.72865850
5.11386510 5.97195790 4.52515850
3.34704190 0.96838640 6.71445690
2.18641050 2.11678910 4.86826240
6.59182670 2.28726390 3.24354550
7.05385500 2.99221250 5.56257690
1.55035450 5.42485690 6.59317450
3.57243130 5.67965260 7.98471920
3.17202130 9.11326900 4.30023890
4.74351400 6.73795660 3.31243010
6.14769870 6.66486780 5.34480120
2.82869900 8.57102740 4.69874330
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
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) : 0.3740461E+03 (-0.1428065E+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 = 1066.77537448
-Hartree energ DENC = -2858.32333547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04701931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02014024
eigenvalues EBANDS = -267.19789705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.04611950 eV
energy without entropy = 374.02597926 energy(sigma->0) = 374.03940609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707526E+03 (-0.3581222E+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 = 1066.77537448
-Hartree energ DENC = -2858.32333547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04701931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147781
eigenvalues EBANDS = -637.93183630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29351781 eV
energy without entropy = 3.29204001 energy(sigma->0) = 3.29302521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000181E+03 (-0.9968831E+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 = 1066.77537448
-Hartree energ DENC = -2858.32333547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04701931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446226
eigenvalues EBANDS = -737.96293905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72460048 eV
energy without entropy = -96.73906274 energy(sigma->0) = -96.72942123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533406E+01 (-0.4522809E+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 = 1066.77537448
-Hartree energ DENC = -2858.32333547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04701931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01800308
eigenvalues EBANDS = -742.49988540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25800600 eV
energy without entropy = -101.27600909 energy(sigma->0) = -101.26400703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8897347E-01 (-0.8893288E-01)
number of electron 49.9999946 magnetization
augmentation part 2.7010146 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01
rms(prec ) = 0.27728E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -2858.32333547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04701931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01764793
eigenvalues EBANDS = -742.58850372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34697948 eV
energy without entropy = -101.36462741 energy(sigma->0) = -101.35286212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8669360E+01 (-0.3098686E+01)
number of electron 49.9999953 magnetization
augmentation part 2.1316914 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11895E+01
rms(prec ) = 0.13221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -2960.33185465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88889175
PAW double counting = 3156.06596552 -3094.45919573
entropy T*S EENTRO = 0.01776992
eigenvalues EBANDS = -637.26972168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67761920 eV
energy without entropy = -92.69538912 energy(sigma->0) = -92.68354250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8672017E+00 (-0.1715158E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0462257 magnetization
Broyden mixing:
rms(total) = 0.47947E+00 rms(broyden)= 0.47941E+00
rms(prec ) = 0.58309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1134 1.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -2986.62935246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06735162
PAW double counting = 4870.08548407 -4808.60287304
entropy T*S EENTRO = 0.01555502
eigenvalues EBANDS = -612.15710834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81041745 eV
energy without entropy = -91.82597247 energy(sigma->0) = -91.81560246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3755998E+00 (-0.5447721E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0649819 magnetization
Broyden mixing:
rms(total) = 0.16231E+00 rms(broyden)= 0.16230E+00
rms(prec ) = 0.22109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1943 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3002.24905185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37425534
PAW double counting = 5641.74081915 -5580.27066949
entropy T*S EENTRO = 0.01419588
eigenvalues EBANDS = -597.45489239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43481769 eV
energy without entropy = -91.44901357 energy(sigma->0) = -91.43954965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8082815E-01 (-0.1314457E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0672059 magnetization
Broyden mixing:
rms(total) = 0.42210E-01 rms(broyden)= 0.42189E-01
rms(prec ) = 0.84910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
2.4317 1.0967 1.0967 1.6748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3017.94716029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37696380
PAW double counting = 5942.12266283 -5880.70555578
entropy T*S EENTRO = 0.01417255
eigenvalues EBANDS = -582.62559831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35398954 eV
energy without entropy = -91.36816208 energy(sigma->0) = -91.35871372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8177009E-02 (-0.4412306E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0565816 magnetization
Broyden mixing:
rms(total) = 0.30008E-01 rms(broyden)= 0.29996E-01
rms(prec ) = 0.52868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
2.4746 2.4746 0.9460 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3027.71572729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76146896
PAW double counting = 5954.95111756 -5893.54917994
entropy T*S EENTRO = 0.01453833
eigenvalues EBANDS = -573.21855583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34581253 eV
energy without entropy = -91.36035085 energy(sigma->0) = -91.35065864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4385038E-02 (-0.1187700E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0634759 magnetization
Broyden mixing:
rms(total) = 0.13304E-01 rms(broyden)= 0.13296E-01
rms(prec ) = 0.29205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
2.7962 1.9380 1.9380 0.9497 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3028.97334038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67477001
PAW double counting = 5877.61878417 -5816.17130749
entropy T*S EENTRO = 0.01448327
eigenvalues EBANDS = -571.92411283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35019756 eV
energy without entropy = -91.36468084 energy(sigma->0) = -91.35502532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3230946E-02 (-0.2861147E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0640458 magnetization
Broyden mixing:
rms(total) = 0.10750E-01 rms(broyden)= 0.10749E-01
rms(prec ) = 0.18953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7652
3.5397 2.5356 2.0171 1.1461 1.1461 0.9858 0.9858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3031.97352123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77232672
PAW double counting = 5893.06824337 -5831.61707912
entropy T*S EENTRO = 0.01444210
eigenvalues EBANDS = -569.02836602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35342851 eV
energy without entropy = -91.36787061 energy(sigma->0) = -91.35824255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.3466243E-02 (-0.1249891E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0620301 magnetization
Broyden mixing:
rms(total) = 0.43773E-02 rms(broyden)= 0.43750E-02
rms(prec ) = 0.89229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8349
4.2317 2.5260 2.1587 1.4081 0.9446 1.0695 1.1702 1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3033.50949615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78465725
PAW double counting = 5891.84405305 -5830.39327530
entropy T*S EENTRO = 0.01448778
eigenvalues EBANDS = -567.50784706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35689475 eV
energy without entropy = -91.37138253 energy(sigma->0) = -91.36172401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3366994E-02 (-0.7327044E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0613101 magnetization
Broyden mixing:
rms(total) = 0.36370E-02 rms(broyden)= 0.36342E-02
rms(prec ) = 0.58422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
5.3450 2.6430 2.2859 1.4683 0.9209 1.0903 1.0903 1.0599 1.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3034.16720237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79211957
PAW double counting = 5898.63223558 -5837.18319613
entropy T*S EENTRO = 0.01453195
eigenvalues EBANDS = -566.85927602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36026175 eV
energy without entropy = -91.37479370 energy(sigma->0) = -91.36510573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1181907E-02 (-0.1321635E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0609537 magnetization
Broyden mixing:
rms(total) = 0.33517E-02 rms(broyden)= 0.33514E-02
rms(prec ) = 0.48255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
6.1231 2.7995 2.3045 1.9037 1.1868 1.1868 0.9468 0.9468 1.1143 1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3034.33724225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79603039
PAW double counting = 5900.10384838 -5838.65590541
entropy T*S EENTRO = 0.01451123
eigenvalues EBANDS = -566.69321167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36144365 eV
energy without entropy = -91.37595488 energy(sigma->0) = -91.36628073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1445238E-02 (-0.3312373E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0620226 magnetization
Broyden mixing:
rms(total) = 0.16992E-02 rms(broyden)= 0.16964E-02
rms(prec ) = 0.25151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0266
6.9152 3.2478 2.5600 2.0076 1.1583 1.1583 1.2479 0.9495 0.9495 1.0494
1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3034.21651936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78314741
PAW double counting = 5894.14518656 -5832.69474591
entropy T*S EENTRO = 0.01448323
eigenvalues EBANDS = -566.80496650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36288889 eV
energy without entropy = -91.37737212 energy(sigma->0) = -91.36771663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4375252E-03 (-0.6419239E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0621482 magnetization
Broyden mixing:
rms(total) = 0.12723E-02 rms(broyden)= 0.12719E-02
rms(prec ) = 0.16554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0005
7.0501 3.4133 2.5670 2.2064 1.6220 1.0546 1.0546 1.1314 1.1314 0.9462
0.9462 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3034.22107899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78260980
PAW double counting = 5894.67335818 -5833.22327279
entropy T*S EENTRO = 0.01449888
eigenvalues EBANDS = -566.79996717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36332642 eV
energy without entropy = -91.37782530 energy(sigma->0) = -91.36815938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2274652E-03 (-0.3724818E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0620156 magnetization
Broyden mixing:
rms(total) = 0.88188E-03 rms(broyden)= 0.88147E-03
rms(prec ) = 0.10933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0424
7.3195 4.1377 2.6286 2.4597 1.7978 0.9811 0.9811 1.1523 1.1523 1.0660
1.0660 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3034.19263946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78138181
PAW double counting = 5894.26093251 -5832.81086802
entropy T*S EENTRO = 0.01450208
eigenvalues EBANDS = -566.82738847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36355388 eV
energy without entropy = -91.37805596 energy(sigma->0) = -91.36838791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8400939E-04 (-0.9616456E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0618469 magnetization
Broyden mixing:
rms(total) = 0.42809E-03 rms(broyden)= 0.42792E-03
rms(prec ) = 0.56274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0465
7.5905 4.3849 2.7362 2.4195 1.9211 1.0331 1.0331 1.1850 1.1850 1.1362
1.1362 0.9726 0.9726 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3034.20050243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78215840
PAW double counting = 5895.09916860 -5833.64943002
entropy T*S EENTRO = 0.01450267
eigenvalues EBANDS = -566.82006078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36363789 eV
energy without entropy = -91.37814056 energy(sigma->0) = -91.36847211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3283640E-04 (-0.5744585E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0617539 magnetization
Broyden mixing:
rms(total) = 0.17275E-03 rms(broyden)= 0.17243E-03
rms(prec ) = 0.24431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0666
7.8169 4.6693 2.7044 2.7044 1.9642 1.8830 1.0307 1.0307 1.1410 1.1410
1.0752 1.0752 0.9374 0.9374 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3034.20723877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78281179
PAW double counting = 5895.32601971 -5833.87636540
entropy T*S EENTRO = 0.01449901
eigenvalues EBANDS = -566.81392275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36367073 eV
energy without entropy = -91.37816974 energy(sigma->0) = -91.36850373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1730915E-04 (-0.3735366E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0617795 magnetization
Broyden mixing:
rms(total) = 0.22674E-03 rms(broyden)= 0.22664E-03
rms(prec ) = 0.28025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0490
7.9492 4.8580 2.8000 2.8000 2.1629 1.8277 1.0513 1.0513 1.1500 1.1500
1.0876 1.0876 0.9137 0.9137 0.9901 0.9901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3034.20094491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78244807
PAW double counting = 5895.23735827 -5833.78759810
entropy T*S EENTRO = 0.01449747
eigenvalues EBANDS = -566.81997452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36368804 eV
energy without entropy = -91.37818551 energy(sigma->0) = -91.36852053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2562975E-05 (-0.6012634E-07)
number of electron 49.9999954 magnetization
augmentation part 2.0617795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.77537448
-Hartree energ DENC = -3034.20124419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78247437
PAW double counting = 5895.24349567 -5833.79372097
entropy T*S EENTRO = 0.01449823
eigenvalues EBANDS = -566.81971938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36369060 eV
energy without entropy = -91.37818883 energy(sigma->0) = -91.36852334
--------------------------------------------------------------------------------------------------------
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 -79.7037 2 -79.7209 3 -79.7235 4 -79.7489 5 -93.1416
6 -93.1509 7 -93.1595 8 -93.1545 9 -39.6793 10 -39.6525
11 -39.6975 12 -39.6457 13 -39.6907 14 -39.6898 15 -40.3933
16 -39.6925 17 -39.6742 18 -40.3962
E-fermi : -5.7179 XC(G=0): -2.6023 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3215 2.00000
2 -23.8007 2.00000
3 -23.7958 2.00000
4 -23.2518 2.00000
5 -14.3034 2.00000
6 -13.1071 2.00000
7 -13.0260 2.00000
8 -11.0790 2.00000
9 -10.2729 2.00000
10 -9.6515 2.00000
11 -9.3773 2.00000
12 -9.1806 2.00000
13 -9.1155 2.00000
14 -9.0566 2.00000
15 -8.8000 2.00000
16 -8.5181 2.00000
17 -8.1323 2.00000
18 -7.6756 2.00000
19 -7.6286 2.00000
20 -7.1827 2.00000
21 -6.9850 2.00000
22 -6.8656 2.00000
23 -6.2151 2.00246
24 -6.1727 2.00598
25 -5.8802 1.98580
26 0.1736 0.00000
27 0.3912 0.00000
28 0.5210 0.00000
29 0.5708 0.00000
30 0.7527 0.00000
31 1.2963 0.00000
32 1.4060 0.00000
33 1.4967 0.00000
34 1.5750 0.00000
35 1.7748 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3220 2.00000
2 -23.8011 2.00000
3 -23.7962 2.00000
4 -23.2523 2.00000
5 -14.3036 2.00000
6 -13.1076 2.00000
7 -13.0262 2.00000
8 -11.0796 2.00000
9 -10.2712 2.00000
10 -9.6537 2.00000
11 -9.3771 2.00000
12 -9.1819 2.00000
13 -9.1161 2.00000
14 -9.0570 2.00000
15 -8.8003 2.00000
16 -8.5185 2.00000
17 -8.1330 2.00000
18 -7.6761 2.00000
19 -7.6297 2.00000
20 -7.1839 2.00000
21 -6.9857 2.00000
22 -6.8666 2.00000
23 -6.2123 2.00262
24 -6.1728 2.00597
25 -5.8875 2.00259
26 0.2991 0.00000
27 0.3399 0.00000
28 0.5575 0.00000
29 0.6847 0.00000
30 0.7358 0.00000
31 0.9614 0.00000
32 1.4041 0.00000
33 1.5444 0.00000
34 1.6747 0.00000
35 1.6953 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3219 2.00000
2 -23.8012 2.00000
3 -23.7963 2.00000
4 -23.2523 2.00000
5 -14.3031 2.00000
6 -13.1088 2.00000
7 -13.0265 2.00000
8 -11.0785 2.00000
9 -10.2483 2.00000
10 -9.6287 2.00000
11 -9.4529 2.00000
12 -9.2838 2.00000
13 -9.1550 2.00000
14 -8.9187 2.00000
15 -8.7337 2.00000
16 -8.5189 2.00000
17 -8.1632 2.00000
18 -7.6755 2.00000
19 -7.6289 2.00000
20 -7.1847 2.00000
21 -6.9841 2.00000
22 -6.8781 2.00000
23 -6.2153 2.00246
24 -6.1754 2.00568
25 -5.8771 1.97818
26 0.2638 0.00000
27 0.4357 0.00000
28 0.4916 0.00000
29 0.6570 0.00000
30 0.9353 0.00000
31 1.0639 0.00000
32 1.2902 0.00000
33 1.5140 0.00000
34 1.6012 0.00000
35 1.7156 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3219 2.00000
2 -23.8011 2.00000
3 -23.7963 2.00000
4 -23.2523 2.00000
5 -14.3036 2.00000
6 -13.1074 2.00000
7 -13.0262 2.00000
8 -11.0795 2.00000
9 -10.2729 2.00000
10 -9.6520 2.00000
11 -9.3778 2.00000
12 -9.1812 2.00000
13 -9.1161 2.00000
14 -9.0575 2.00000
15 -8.8005 2.00000
16 -8.5177 2.00000
17 -8.1333 2.00000
18 -7.6763 2.00000
19 -7.6295 2.00000
20 -7.1841 2.00000
21 -6.9844 2.00000
22 -6.8664 2.00000
23 -6.2156 2.00244
24 -6.1745 2.00578
25 -5.8821 1.99047
26 0.2658 0.00000
27 0.4369 0.00000
28 0.5105 0.00000
29 0.6809 0.00000
30 0.7440 0.00000
31 0.8583 0.00000
32 1.3127 0.00000
33 1.5351 0.00000
34 1.6689 0.00000
35 1.7530 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3219 2.00000
2 -23.8010 2.00000
3 -23.7962 2.00000
4 -23.2523 2.00000
5 -14.3030 2.00000
6 -13.1090 2.00000
7 -13.0265 2.00000
8 -11.0784 2.00000
9 -10.2463 2.00000
10 -9.6305 2.00000
11 -9.4523 2.00000
12 -9.2838 2.00000
13 -9.1557 2.00000
14 -8.9186 2.00000
15 -8.7335 2.00000
16 -8.5187 2.00000
17 -8.1634 2.00000
18 -7.6754 2.00000
19 -7.6290 2.00000
20 -7.1850 2.00000
21 -6.9842 2.00000
22 -6.8779 2.00000
23 -6.2124 2.00262
24 -6.1743 2.00580
25 -5.8837 1.99431
26 0.3236 0.00000
27 0.5225 0.00000
28 0.5371 0.00000
29 0.6519 0.00000
30 0.9133 0.00000
31 1.0887 0.00000
32 1.2453 0.00000
33 1.4551 0.00000
34 1.5045 0.00000
35 1.6244 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3219 2.00000
2 -23.8011 2.00000
3 -23.7964 2.00000
4 -23.2522 2.00000
5 -14.3030 2.00000
6 -13.1088 2.00000
7 -13.0264 2.00000
8 -11.0786 2.00000
9 -10.2480 2.00000
10 -9.6287 2.00000
11 -9.4527 2.00000
12 -9.2837 2.00000
13 -9.1557 2.00000
14 -8.9189 2.00000
15 -8.7336 2.00000
16 -8.5180 2.00000
17 -8.1638 2.00000
18 -7.6755 2.00000
19 -7.6289 2.00000
20 -7.1848 2.00000
21 -6.9830 2.00000
22 -6.8778 2.00000
23 -6.2150 2.00247
24 -6.1763 2.00557
25 -5.8783 1.98125
26 0.3567 0.00000
27 0.3896 0.00000
28 0.5573 0.00000
29 0.7101 0.00000
30 0.9270 0.00000
31 1.0327 0.00000
32 1.2544 0.00000
33 1.3712 0.00000
34 1.5393 0.00000
35 1.7282 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3219 2.00000
2 -23.8012 2.00000
3 -23.7961 2.00000
4 -23.2524 2.00000
5 -14.3036 2.00000
6 -13.1076 2.00000
7 -13.0261 2.00000
8 -11.0796 2.00000
9 -10.2709 2.00000
10 -9.6536 2.00000
11 -9.3771 2.00000
12 -9.1820 2.00000
13 -9.1161 2.00000
14 -9.0576 2.00000
15 -8.8002 2.00000
16 -8.5174 2.00000
17 -8.1335 2.00000
18 -7.6761 2.00000
19 -7.6297 2.00000
20 -7.1844 2.00000
21 -6.9846 2.00000
22 -6.8662 2.00000
23 -6.2120 2.00264
24 -6.1737 2.00587
25 -5.8887 2.00520
26 0.2859 0.00000
27 0.4023 0.00000
28 0.5285 0.00000
29 0.7301 0.00000
30 0.8624 0.00000
31 1.0726 0.00000
32 1.1886 0.00000
33 1.4011 0.00000
34 1.6144 0.00000
35 1.7397 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3215 2.00000
2 -23.8008 2.00000
3 -23.7958 2.00000
4 -23.2519 2.00000
5 -14.3029 2.00000
6 -13.1088 2.00000
7 -13.0262 2.00000
8 -11.0780 2.00000
9 -10.2459 2.00000
10 -9.6302 2.00000
11 -9.4518 2.00000
12 -9.2834 2.00000
13 -9.1560 2.00000
14 -8.9184 2.00000
15 -8.7331 2.00000
16 -8.5174 2.00000
17 -8.1636 2.00000
18 -7.6747 2.00000
19 -7.6284 2.00000
20 -7.1846 2.00000
21 -6.9828 2.00000
22 -6.8770 2.00000
23 -6.2115 2.00267
24 -6.1749 2.00572
25 -5.8842 1.99545
26 0.3497 0.00000
27 0.4804 0.00000
28 0.5518 0.00000
29 0.6764 0.00000
30 1.0247 0.00000
31 1.2146 0.00000
32 1.2454 0.00000
33 1.4348 0.00000
34 1.5449 0.00000
35 1.6341 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
13.683 -16.766 -0.039 -0.019 0.003 0.049 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.031 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.049
-0.019 0.024 0.013 -10.255 0.065 -0.017 12.669 -0.086
0.003 -0.003 -0.037 0.065 -10.350 0.049 -0.086 12.795
0.049 -0.062 12.660 -0.017 0.049 -15.558 0.023 -0.066
0.024 -0.031 -0.017 12.669 -0.086 0.023 -15.569 0.116
-0.003 0.004 0.049 -0.086 12.795 -0.066 0.116 -15.739
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.135 0.065 -0.010 0.055 0.026 -0.004
0.576 0.140 0.126 0.062 -0.008 0.025 0.012 -0.002
0.135 0.126 2.260 -0.029 0.073 0.276 -0.018 0.051
0.065 0.062 -0.029 2.296 -0.124 -0.018 0.289 -0.088
-0.010 -0.008 0.073 -0.124 2.468 0.051 -0.088 0.415
0.055 0.025 0.276 -0.018 0.051 0.038 -0.005 0.014
0.026 0.012 -0.018 0.289 -0.088 -0.005 0.042 -0.025
-0.004 -0.002 0.051 -0.088 0.415 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 118.60605 1227.30435 -279.13712 -36.99950 -39.26252 -735.87965
Hartree 818.31386 1676.61031 539.27341 -32.86346 -24.68808 -474.93418
E(xc) -204.54247 -203.95372 -204.78121 0.05247 -0.09425 -0.67065
Local -1515.95587 -3461.68038 -849.17618 71.96139 60.26399 1184.98192
n-local 14.87109 14.17506 15.31294 -0.43109 0.32795 1.01162
augment 7.63425 6.96547 7.94425 0.00548 0.05057 0.80044
Kinetic 750.43307 730.18271 759.93426 -1.86399 3.33917 24.58209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1069685 -2.8631442 -3.0965983 -0.1386993 -0.0631679 -0.1084109
in kB -4.9779145 -4.5872648 -4.9612996 -0.2222208 -0.1012062 -0.1736935
external PRESSURE = -4.8421596 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.581E+02 0.361E+02 -.198E+03 -.660E+02 -.964E+00 0.159E+02 0.780E+01 0.106E-03 0.144E-03 0.183E-03
-.127E+03 -.446E+02 0.162E+03 0.131E+03 0.463E+02 -.180E+03 -.415E+01 -.174E+01 0.182E+02 0.108E-03 0.187E-03 -.386E-03
0.822E+02 0.581E+02 -.188E+03 -.797E+02 -.639E+02 0.208E+03 -.245E+01 0.583E+01 -.192E+02 -.339E-04 -.191E-04 0.533E-03
0.878E+02 -.157E+03 0.158E+02 -.998E+02 0.167E+03 -.239E+02 0.120E+02 -.957E+01 0.799E+01 -.701E-04 0.299E-03 -.889E-05
0.114E+03 0.139E+03 -.183E+02 -.116E+03 -.141E+03 0.181E+02 0.253E+01 0.246E+01 0.217E+00 -.632E-03 0.315E-03 0.734E-03
-.166E+03 0.807E+02 0.404E+02 0.169E+03 -.819E+02 -.403E+02 -.341E+01 0.113E+01 -.661E-02 0.483E-03 0.711E-03 -.319E-03
0.106E+03 -.913E+02 -.131E+03 -.108E+03 0.930E+02 0.134E+03 0.167E+01 -.169E+01 -.214E+01 0.209E-03 -.248E-03 -.980E-04
-.761E+02 -.154E+03 0.587E+02 0.777E+02 0.157E+03 -.594E+02 -.160E+01 -.308E+01 0.743E+00 -.153E-03 -.281E-03 0.177E-04
0.912E+01 0.410E+02 -.309E+02 -.908E+01 -.435E+02 0.329E+02 -.307E-01 0.257E+01 -.194E+01 -.493E-04 -.437E-04 0.631E-04
0.452E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.289E+02 0.243E+01 0.809E-01 0.202E+01 -.638E-04 -.506E-06 0.252E-04
-.291E+02 0.258E+02 0.397E+02 0.302E+02 -.273E+02 -.423E+02 -.115E+01 0.148E+01 0.262E+01 0.440E-04 0.276E-05 -.654E-04
-.453E+02 0.872E+01 -.282E+02 0.474E+02 -.868E+01 0.306E+02 -.210E+01 -.431E-01 -.234E+01 0.537E-04 0.346E-04 0.306E-04
0.507E+02 -.167E+02 -.878E+01 -.538E+02 0.173E+02 0.850E+01 0.311E+01 -.649E+00 0.295E+00 0.838E-06 -.636E-05 0.377E-04
-.623E+01 -.237E+02 -.486E+02 0.744E+01 0.249E+02 0.513E+02 -.122E+01 -.119E+01 -.269E+01 0.967E-05 0.110E-04 0.294E-04
0.354E+00 -.130E+02 0.201E+02 0.184E+01 0.165E+02 -.227E+02 -.226E+01 -.356E+01 0.264E+01 0.117E-04 -.430E-04 0.355E-04
0.312E+01 -.321E+02 0.428E+02 -.393E+01 0.338E+02 -.455E+02 0.821E+00 -.167E+01 0.266E+01 0.885E-05 0.121E-04 -.169E-04
-.390E+02 -.329E+02 -.185E+02 0.412E+02 0.344E+02 0.202E+02 -.219E+01 -.147E+01 -.173E+01 -.320E-04 0.255E-05 0.186E-05
0.216E+02 0.678E+01 -.413E+01 -.238E+02 -.103E+02 0.667E+01 0.227E+01 0.360E+01 -.262E+01 0.509E-04 0.122E-04 0.137E-04
-----------------------------------------------------------------------------------------------
-.334E+01 -.836E+01 -.125E+02 -.568E-13 0.817E-13 -.542E-13 0.331E+01 0.833E+01 0.125E+02 0.516E-04 0.109E-02 0.811E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72064 2.15342 4.93902 0.075335 0.034579 -0.025438
5.69619 4.51670 4.03112 -0.019400 -0.001934 0.013468
3.22748 3.49467 6.76542 0.014764 -0.041328 -0.031113
3.75327 5.78909 5.43137 0.039179 0.012869 -0.058384
3.33398 2.15016 5.81758 -0.027569 0.028274 0.037380
6.06137 2.96979 4.44930 -0.031716 -0.048657 0.031060
3.00021 5.12311 6.72866 -0.026631 0.015524 0.040906
5.11387 5.97196 4.52516 -0.030676 -0.012509 0.032420
3.34704 0.96839 6.71446 0.004180 0.006323 0.019701
2.18641 2.11679 4.86826 -0.004516 -0.001950 0.004494
6.59183 2.28726 3.24355 -0.001112 -0.001419 -0.003114
7.05385 2.99221 5.56258 -0.009777 -0.011231 -0.008782
1.55035 5.42486 6.59317 -0.001748 -0.003356 0.006842
3.57243 5.67965 7.98472 -0.006628 -0.014606 -0.009600
3.17202 9.11327 4.30024 -0.067486 -0.092662 0.062348
4.74351 6.73796 3.31243 0.016543 0.024375 -0.023771
6.14770 6.66487 5.34480 0.015304 -0.001755 -0.011684
2.82870 8.57103 4.69874 0.061955 0.109462 -0.076732
-----------------------------------------------------------------------------------
total drift: -0.022781 -0.020555 0.023537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3636906011 eV
energy without entropy= -91.3781888282 energy(sigma->0) = -91.36852334
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.216
5 0.673 0.955 0.305 1.932
6 0.671 0.955 0.306 1.932
7 0.673 0.957 0.307 1.937
8 0.672 0.956 0.306 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 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 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 156.890
User time (sec): 156.103
System time (sec): 0.788
Elapsed time (sec): 157.043
Maximum memory used (kb): 891564.
Average memory used (kb): N/A
Minor page faults: 171596
Major page faults: 0
Voluntary context switches: 2132