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 2024.08.20 23:28:05
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 C 08Apr2002
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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 191-->195: H radical away from DMDMOS, D
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 0.364 0.494 0.497- 3 1.62 5 1.64 4 1.64 2 1.65
2 0.357 0.565 0.413- 6 1.42 1 1.65
3 0.443 0.500 0.517- 7 1.44 1 1.62
4 0.338 0.393 0.472- 8 1.43 1 1.64
5 0.317 0.520 0.582- 9 1.42 1 1.64
6 0.295 0.581 0.370- 12 1.09 10 1.10 11 1.10 2 1.42
7 0.488 0.456 0.578- 15 1.09 14 1.10 13 1.10 3 1.44
8 0.361 0.344 0.396- 16 1.10 17 1.10 18 1.10 4 1.43
9 0.315 0.605 0.624- 21 1.10 20 1.10 19 1.10 5 1.42
10 0.279 0.522 0.332- 6 1.10
11 0.256 0.598 0.418- 6 1.10
12 0.302 0.637 0.324- 6 1.09
13 0.473 0.388 0.594- 7 1.10
14 0.537 0.455 0.544- 7 1.10
15 0.492 0.494 0.640- 7 1.09
16 0.333 0.281 0.395- 8 1.10
17 0.352 0.381 0.333- 8 1.10
18 0.415 0.329 0.400- 8 1.10
19 0.361 0.620 0.661- 9 1.10
20 0.307 0.659 0.575- 9 1.10
21 0.272 0.604 0.671- 9 1.10
22 0.659 0.668 0.527-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.363705080 0.494159970 0.496511660
0.357204700 0.565204370 0.413136610
0.443413750 0.499876290 0.516661060
0.338262710 0.393001300 0.471517500
0.316751100 0.519978690 0.582416160
0.294894640 0.581024590 0.370175880
0.488289230 0.455955060 0.577948320
0.361100920 0.344236170 0.395803820
0.314516330 0.605311520 0.624043570
0.278574840 0.522156430 0.332411770
0.255587320 0.598404350 0.418358890
0.302099920 0.636650090 0.324161350
0.472756740 0.387625830 0.594114920
0.536931450 0.454608070 0.544105710
0.491812270 0.494181780 0.639657360
0.333066870 0.281278440 0.394689080
0.351716060 0.380633760 0.333072590
0.415069220 0.329226420 0.399706530
0.360837640 0.619821080 0.661445650
0.306500560 0.659459250 0.575331150
0.272298860 0.603870340 0.670879900
0.659362110 0.667549450 0.527083940
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
19 19
20 20
21 21
22 22
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 4 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = 191-->195: H radical away from DMDMOS, D
POSCAR = 191-->195: H radical away from DMDMOS, D
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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 57.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 204.55 1380.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.381618 0.721154 1.981449 0.145632
Thomas-Fermi vector in A = 1.317250
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 11
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36370508 0.49415997 0.49651166
0.35720470 0.56520437 0.41313661
0.44341375 0.49987629 0.51666106
0.33826271 0.39300130 0.47151750
0.31675110 0.51997869 0.58241616
0.29489464 0.58102459 0.37017588
0.48828923 0.45595506 0.57794832
0.36110092 0.34423617 0.39580382
0.31451633 0.60531152 0.62404357
0.27857484 0.52215643 0.33241177
0.25558732 0.59840435 0.41835889
0.30209992 0.63665009 0.32416135
0.47275674 0.38762583 0.59411492
0.53693145 0.45460807 0.54410571
0.49181227 0.49418178 0.63965736
0.33306687 0.28127844 0.39468908
0.35171606 0.38063376 0.33307259
0.41506922 0.32922642 0.39970653
0.36083764 0.61982108 0.66144565
0.30650056 0.65945925 0.57533115
0.27229886 0.60387034 0.67087990
0.65936211 0.66754945 0.52708394
position of ions in cartesian coordinates (Angst):
7.27410160 7.41239955 7.44767490
7.14409400 8.47806555 6.19704915
8.86827500 7.49814435 7.74991590
6.76525420 5.89501950 7.07276250
6.33502200 7.79968035 8.73624240
5.89789280 8.71536885 5.55263820
9.76578460 6.83932590 8.66922480
7.22201840 5.16354255 5.93705730
6.29032660 9.07967280 9.36065355
5.57149680 7.83234645 4.98617655
5.11174640 8.97606525 6.27538335
6.04199840 9.54975135 4.86242025
9.45513480 5.81438745 8.91172380
10.73862900 6.81912105 8.16158565
9.83624540 7.41272670 9.59486040
6.66133740 4.21917660 5.92033620
7.03432120 5.70950640 4.99608885
8.30138440 4.93839630 5.99559795
7.21675280 9.29731620 9.92168475
6.13001120 9.89188875 8.62996725
5.44597720 9.05805510 10.06319850
13.18724220 10.01324175 7.90625910
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 353710. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2079. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 67. kBytes
wavefun : 26255. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1499
Maximum index for augmentation-charges 2269 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.3898631E+03 (-0.1353666E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -5918.65230360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.19964312
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = 0.01362386
eigenvalues EBANDS = -453.62831180
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 389.86312112 eV
energy without entropy = 389.84949726 energy(sigma->0) = 389.85857983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3199976E+03 (-0.3055722E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -5918.65230360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.19964312
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.02440499
eigenvalues EBANDS = -773.58787960
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.86552447 eV
energy without entropy = 69.88992946 energy(sigma->0) = 69.87365947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1645027E+03 (-0.1629778E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -5918.65230360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.19964312
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641844
eigenvalues EBANDS = -938.05852893
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.63713831 eV
energy without entropy = -94.58071987 energy(sigma->0) = -94.61833216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3224088E+02 (-0.3218729E+02)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -5918.65230360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.19964312
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -970.29940877
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.87801867 eV
energy without entropy = -126.82159972 energy(sigma->0) = -126.85921235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.8795802E+00 (-0.8789309E+00)
number of electron 57.0000023 magnetization
augmentation part 3.5963834 magnetization
Broyden mixing:
rms(total) = 0.21208E+01 rms(broyden)= 0.21185E+01
rms(prec ) = 0.22730E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -5918.65230360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.19964312
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -971.17898895
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75759885 eV
energy without entropy = -127.70117990 energy(sigma->0) = -127.73879253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.9861433E+01 (-0.2431872E+01)
number of electron 57.0000019 magnetization
augmentation part 3.1615169 magnetization
Broyden mixing:
rms(total) = 0.10605E+01 rms(broyden)= 0.10602E+01
rms(prec ) = 0.11145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
1.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6038.85777270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.91513773
PAW double counting = 3042.25090182 -3035.76402995
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -846.30888842
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.89616568 eV
energy without entropy = -117.83974672 energy(sigma->0) = -117.87735936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
2.3327 1.0816 1.0816 1.8252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6143.19384909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.50849399
PAW double counting = 5222.52733345 -5216.30651642
entropy T*S EENTRO = -0.04838542
eigenvalues EBANDS = -745.21027470
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.79829339 eV
energy without entropy = -115.74990797 energy(sigma->0) = -115.78216491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.3324059E-01 (-0.4115030E-02)
number of electron 57.0000018 magnetization
augmentation part 3.0705961 magnetization
Broyden mixing:
rms(total) = 0.71529E-01 rms(broyden)= 0.71443E-01
rms(prec ) = 0.84677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.2299 1.9108 1.0608 1.0608 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6152.75838429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.69701904
PAW double counting = 5227.12299184 -5220.88367800
entropy T*S EENTRO = -0.05597754
eigenvalues EBANDS = -735.81192865
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.76505280 eV
energy without entropy = -115.70907526 energy(sigma->0) = -115.74639362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2827119E-02 (-0.6786695E-03)
number of electron 57.0000018 magnetization
augmentation part 3.0994792 magnetization
Broyden mixing:
rms(total) = 0.46719E-01 rms(broyden)= 0.46497E-01
rms(prec ) = 0.71048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.9306 1.9306 1.2589 1.2589 1.0745 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6151.77257221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.64559188
PAW double counting = 5210.72690177 -5204.47266758
entropy T*S EENTRO = -0.03092113
eigenvalues EBANDS = -736.78911744
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.76787992 eV
energy without entropy = -115.73695878 energy(sigma->0) = -115.75757287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.5558803E-02 (-0.1954671E-02)
number of electron 57.0000018 magnetization
augmentation part 3.0879081 magnetization
Broyden mixing:
rms(total) = 0.30890E-01 rms(broyden)= 0.30754E-01
rms(prec ) = 0.40528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
2.6017 2.6017 1.4942 0.9375 0.9962 0.9962 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6156.81623835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.66582527
PAW double counting = 5188.96089704 -5182.69465581
entropy T*S EENTRO = -0.05109289
eigenvalues EBANDS = -731.75196118
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.76232111 eV
energy without entropy = -115.71122822 energy(sigma->0) = -115.74529015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1916952E-01 (-0.8239230E-03)
number of electron 57.0000018 magnetization
augmentation part 3.0289677 magnetization
Broyden mixing:
rms(total) = 0.22455E+00 rms(broyden)= 0.22423E+00
rms(prec ) = 0.28292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
2.5026 2.2567 1.7634 1.0865 0.8972 0.8972 0.7478 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6164.87734095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.81107414
PAW double counting = 5191.20170828 -5184.93292514
entropy T*S EENTRO = -0.07459627
eigenvalues EBANDS = -723.83431549
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.78149064 eV
energy without entropy = -115.70689437 energy(sigma->0) = -115.75662521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2519931E-01 (-0.8070193E-03)
number of electron 57.0000018 magnetization
augmentation part 3.1041234 magnetization
Broyden mixing:
rms(total) = 0.58628E-01 rms(broyden)= 0.57270E-01
rms(prec ) = 0.70859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
3.0154 2.4439 1.6782 1.1507 1.1507 1.0502 1.0502 0.3248 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6163.36822650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.80470496
PAW double counting = 5202.86599376 -5196.59054668
entropy T*S EENTRO = -0.03355774
eigenvalues EBANDS = -725.35956393
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.75629133 eV
energy without entropy = -115.72273359 energy(sigma->0) = -115.74510542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1255811E-01 (-0.2035363E-03)
number of electron 57.0000018 magnetization
augmentation part 3.1029739 magnetization
Broyden mixing:
rms(total) = 0.59252E-01 rms(broyden)= 0.59187E-01
rms(prec ) = 0.73462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
4.1653 2.6835 1.7610 1.2662 1.2662 1.2349 1.2349 0.9789 0.4309 0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6165.52608891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.83202733
PAW double counting = 5197.50476470 -5191.23102671
entropy T*S EENTRO = -0.03221792
eigenvalues EBANDS = -723.24121273
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.76884944 eV
energy without entropy = -115.73663152 energy(sigma->0) = -115.75811013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4361127E-02 (-0.5819662E-03)
number of electron 57.0000018 magnetization
augmentation part 3.0845070 magnetization
Broyden mixing:
rms(total) = 0.95413E-02 rms(broyden)= 0.92823E-02
rms(prec ) = 0.11090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
5.4206 2.6803 2.0996 1.6552 1.2668 1.2668 1.0068 1.0068 0.8813 0.4303
0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6169.28187644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.86586363
PAW double counting = 5184.61342423 -5178.34533215
entropy T*S EENTRO = -0.04673716
eigenvalues EBANDS = -719.50345748
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.77321056 eV
energy without entropy = -115.72647340 energy(sigma->0) = -115.75763151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.5356632E-02 (-0.8220236E-04)
number of electron 57.0000018 magnetization
augmentation part 3.0763887 magnetization
Broyden mixing:
rms(total) = 0.31862E-01 rms(broyden)= 0.31783E-01
rms(prec ) = 0.39373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
5.5847 2.7599 2.3061 1.2640 1.2640 1.5203 0.9828 0.9828 0.9662 0.9662
0.4264 0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6169.98424196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.85491091
PAW double counting = 5183.49862581 -5177.22730586
entropy T*S EENTRO = -0.05440544
eigenvalues EBANDS = -718.79105546
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.77856720 eV
energy without entropy = -115.72416175 energy(sigma->0) = -115.76043205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1974980E-02 (-0.3866863E-04)
number of electron 57.0000018 magnetization
augmentation part 3.0844865 magnetization
Broyden mixing:
rms(total) = 0.47814E-02 rms(broyden)= 0.46754E-02
rms(prec ) = 0.56969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
6.1658 3.0572 2.1351 1.4209 1.4209 1.8188 1.5208 1.2195 0.9679 0.9679
0.8938 0.4270 0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6169.99983986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.85147110
PAW double counting = 5189.98593395 -5183.71429838
entropy T*S EENTRO = -0.04847948
eigenvalues EBANDS = -718.78023430
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.78054218 eV
energy without entropy = -115.73206269 energy(sigma->0) = -115.76438235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
086 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6170.28384737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.83998192
PAW double counting = 5194.90628944 -5188.63377782
entropy T*S EENTRO = -0.04898044
eigenvalues EBANDS = -718.48976813
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.78519760 eV
energy without entropy = -115.73621715 energy(sigma->0) = -115.76887078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6251159E-03 (-0.5248398E-05)
number of electron 57.0000018 magnetization
augmentation part 3.0859130 magnetization
Broyden mixing:
rms(total) = 0.13587E-02 rms(broyden)= 0.13418E-02
rms(prec ) = 0.15961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8647
7.8759 4.5844 2.6298 2.3151 1.8463 1.4558 1.4558 0.2203 1.2239 1.2239
0.4270 0.9186 0.9471 0.9471 0.8821 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6170.23118032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.83836794
PAW double counting = 5192.49179565 -5186.21901443
entropy T*S EENTRO = -0.04801098
eigenvalues EBANDS = -718.54268537
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.78582271 eV
energy without entropy = -115.73781173 energy(sigma->0) = -115.76981905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3769903E-03 (-0.5595858E-05)
number of electron 57.0000018 magnetization
augmentation part 3.0857530 magnetization
Broyden mixing:
rms(total) = 0.74664E-03 rms(broyden)= 0.73960E-03
rms(prec ) = 0.83874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8619
8.1373 4.8060 2.5699 2.5699 1.4751 1.4751 1.6958 0.2203 1.1614 1.1614
1.2506 0.4270 0.9623 0.9623 0.9546 0.9546 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6170.23634263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.83960996
PAW double counting = 5191.23578047 -5184.96320464
entropy T*S EENTRO = -0.04774693
eigenvalues EBANDS = -718.53920075
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.78619970 eV
energy without entropy = -115.73845278 energy(sigma->0) = -115.77028406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1229635E-03 (-0.5615274E-06)
number of electron 57.0000018 magnetization
augmentation part 3.0858721 magnetization
Broyden mixing:
rms(total) = 0.61545E-03 rms(broyden)= 0.61436E-03
rms(prec ) = 0.77566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8773
8.3276 5.0200 2.5669 2.5669 1.8584 1.5426 1.5426 1.3076 1.3076 0.2203
0.4270 1.2931 0.9565 0.9565 0.9993 0.9993 1.0579 0.8407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6170.23193283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.83896546
PAW double counting = 5191.87045399 -5185.59775335
entropy T*S EENTRO = -0.04768703
eigenvalues EBANDS = -718.54327372
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.78632267 eV
energy without entropy = -115.73863564 energy(sigma->0) = -115.77042699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1050037E-03 (-0.4118675E-06)
number of electron 57.0000018 magnetization
augmentation part 3.0855106 magnetization
Broyden mixing:
rms(total) = 0.89493E-03 rms(broyden)= 0.89226E-03
rms(prec ) = 0.11258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9281
8.6317 5.3218 3.2380 2.4685 2.3393 1.5478 1.5478 1.5615 1.2868 1.2868
0.2203 0.4270 0.9680 0.9680 1.0581 1.0581 0.9291 0.9291 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6170.25728669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.83928315
PAW double counting = 5192.38018335 -5186.10767730
entropy T*S EENTRO = -0.04803117
eigenvalues EBANDS = -718.51780381
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.78642767 eV
energy without entropy = -115.73839650 energy(sigma->0) = -115.77041728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5321466E-04 (-0.1765815E-06)
number of electron 57.0000018 magnetization
augmentation part 3.0855958 magnetization
Broyden mixing:
rms(total) = 0.58007E-03 rms(broyden)= 0.58005E-03
rms(prec ) = 0.71942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9854
8.7292 5.9342 3.5530 2.4647 2.4647 1.9867 1.5368 1.5368 0.2203 1.3058
1.3058 1.2956 1.2956 0.4270 0.9583 0.9583 0.9578 0.9578 0.9619 0.8572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6170.25468937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.83919678
PAW double counting = 5192.10642483 -5185.83396073
entropy T*S EENTRO = -0.04795124
eigenvalues EBANDS = -718.52040595
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.78648089 eV
energy without entropy = -115.73852965 energy(sigma->0) = -115.77049714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2811994E-04 (-0.6963765E-07)
number of electron 57.0000018 magnetization
augmentation part 3.0857543 magnetization
Broyden mixing:
rms(total) = 0.10238E-03 rms(broyden)= 0.97620E-04
rms(prec ) = 0.11166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
8.8786 6.1667 4.1355 2.6872 2.3101 2.0150 1.5252 1.5252 1.3008 1.3008
1.4602 0.2203 0.4270 1.1434 1.1434 0.9552 0.9552 0.9388 0.9388 0.9261
0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6170.25056521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.83908908
PAW double counting = 5192.17593684 -5185.90348537
entropy T*S EENTRO = -0.04781964
eigenvalues EBANDS = -718.52456951
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.78650901 eV
energy without entropy = -115.73868936 energy(sigma->0) = -115.77056912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7677655E-05 (-0.4606689E-07)
number of electron 57.0000018 magnetization
augmentation part 3.0857543 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3984.35358055
-Hartree energ DENC = -6170.25619275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.83897716
PAW double counting = 5192.25251419 -5185.98005573
entropy T*S EENTRO = -0.04791239
eigenvalues EBANDS = -718.51875197
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.78651668 eV
energy without entropy = -115.73860429 energy(sigma->0) = -115.77054589
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -94.0039 2 -80.2627 3 -80.2353 4 -80.2905 5 -80.3030
6 -59.5010 7 -59.5978 8 -59.5410 9 -59.5463 10 -41.8355
11 -41.8456 12 -41.8474 13 -41.9346 14 -41.8421 15 -41.9508
16 -41.7951 17 -41.8143 18 -41.7848 19 -41.7789 20 -41.8102
21 -41.7894 22 -41.8201
E-fermi : -6.0087 XC(G=0): -0.6845 alpha+bet : -0.2887
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6724 2.00000
2 -24.8311 2.00000
3 -24.8223 2.00000
4 -24.6665 2.00000
5 -17.3542 2.00000
6 -16.8453 2.00000
7 -16.5003 2.00000
8 -16.4517 2.00000
9 -13.1526 2.00000
10 -12.0380 2.00000
11 -11.7070 2.00000
12 -11.6864 2.00000
13 -10.9739 2.00000
14 -10.7136 2.00000
15 -10.6857 2.00000
16 -10.6386 2.00000
17 -10.5768 2.00000
18 -10.3163 2.00000
19 -10.2163 2.00000
20 -10.2071 2.00000
21 -8.0010 2.00000
22 -7.6772 2.00000
23 -7.6186 2.00000
24 -6.8665 2.00000
25 -6.8038 2.00000
26 -6.5566 2.00074
27 -6.5102 2.00224
28 -6.1651 1.97051
29 -6.0119 1.02650
30 -0.5554 0.00000
31 -0.1280 0.00000
32 -0.0594 0.00000
33 0.0915 0.00000
34 0.1947 0.00000
35 0.3242 0.00000
36 0.3800 0.00000
37 0.4755 0.00000
38 0.5235 0.00000
39 0.6539 0.00000
40 0.7332 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
19.658 27.434 -0.000 0.000 -0.001 -0.000 0.001 -0.002
27.434 38.291 -0.000 0.001 -0.001 -0.000 0.001 -0.002
-0.000 -0.000 4.354 -0.001 0.001 8.123 -0.001 0.003
0.000 0.001 -0.001 4.354 -0.001 -0.001 8.123 -0.002
-0.001 -0.001 0.001 -0.001 4.355 0.003 -0.002 8.126
-0.000 -0.000 8.123 -0.001 0.003 15.165 -0.002 0.005
0.001 0.001 -0.001 8.123 -0.002 -0.002 15.164 -0.004
-0.002 -0.002 0.003 -0.002 8.126 0.005 -0.004 15.169
total augmentation occupancy for first ion, spin component: 1
13.063 -6.949 0.020 0.062 0.238 -0.009 -0.023 -0.093
-6.949 3.875 -0.010 -0.046 -0.156 0.005 0.014 0.057
0.020 -0.010 5.869 -0.112 0.281 -1.915 0.062 -0.140
0.062 -0.046 -0.112 5.800 -0.238 0.062 -1.879 0.115
0.238 -0.156 0.281 -0.238 6.196 -0.140 0.116 -2.063
-0.009 0.005 -1.915 0.062 -0.140 0.650 -0.027 0.058
-0.023 0.014 0.062 -1.879 0.116 -0.027 0.635 -0.048
-0.093 0.057 -0.140 0.115 -2.063 0.058 -0.048 0.710
------------------------ aborting loop because EDIFF is reached ----------------------------------------