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 2025.12.19 22:12:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 2
MAGMOM = 0.003 -0.042 -0.037 -0.015 -0.006 -1.266 3*-0.002 -0.004 0 -0.001 2*0 -0.002 4*0 -0.001 14*0
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 = 3
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: 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 0.560 0.558 0.479- 2 1.63 4 1.63 3 1.64 5 1.66
2 0.602 0.613 0.362- 7 1.44 1 1.63
3 0.628 0.610 0.586- 9 1.43 1 1.64
4 0.582 0.424 0.479- 11 1.44 1 1.63
5 0.425 0.582 0.490- 13 1.40 1 1.66
6 0.367 0.679 0.792-
7 0.550 0.697 0.295- 15 1.10 16 1.10 2 1.44 8 1.52
8 0.637 0.773 0.246- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.626 0.726 0.614- 20 1.11 21 1.11 3 1.43 10 1.52
10 0.645 0.742 0.738- 22 1.09 24 1.10 23 1.11 9 1.52
11 0.682 0.367 0.445- 25 1.10 26 1.11 4 1.44 12 1.52
12 0.770 0.364 0.535- 27 1.10 29 1.10 28 1.10 11 1.52
13 0.361 0.557 0.585- 30 1.09 34 1.16 5 1.40 14 1.61
14 0.283 0.660 0.620- 32 1.10 31 1.11 33 1.19 13 1.61
15 0.502 0.655 0.228- 7 1.10
16 0.489 0.744 0.346- 7 1.10
17 0.597 0.837 0.193- 8 1.10
18 0.696 0.726 0.194- 8 1.10
19 0.684 0.816 0.312- 8 1.10
20 0.691 0.770 0.566- 9 1.11
21 0.544 0.763 0.591- 9 1.11
22 0.648 0.830 0.759- 10 1.09
23 0.725 0.703 0.762- 10 1.11
24 0.578 0.701 0.786- 10 1.10
25 0.656 0.282 0.422- 11 1.10
26 0.715 0.407 0.368- 11 1.11
27 0.843 0.317 0.507- 12 1.10
28 0.737 0.324 0.611- 12 1.10
29 0.797 0.449 0.558- 12 1.10
30 0.409 0.529 0.656- 13 1.09
31 0.225 0.623 0.681- 14 1.11
32 0.236 0.680 0.543- 14 1.10
33 0.314 0.747 0.655- 14 1.19
34 0.304 0.482 0.561- 13 1.16
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 1728.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.560243460 0.557742750 0.479303820
0.602160460 0.612832660 0.362383970
0.628050830 0.609758150 0.586378810
0.582079370 0.423612870 0.479205220
0.424624490 0.582080960 0.489937800
0.366649640 0.678589060 0.792447410
0.549557320 0.696721320 0.295224090
0.637146970 0.773088600 0.245738430
0.626094140 0.725790820 0.613920040
0.645374100 0.741696750 0.737677380
0.681669760 0.367029910 0.444716390
0.769974460 0.364058960 0.535244230
0.360632220 0.557155080 0.584522040
0.282643780 0.659948620 0.619803990
0.502219270 0.654748280 0.228477010
0.489190990 0.744253240 0.345867820
0.597339320 0.836543070 0.192676070
0.696422460 0.725735010 0.194304040
0.684219480 0.816049600 0.311751080
0.691225570 0.769794290 0.565860110
0.544345650 0.763241800 0.590536820
0.647676040 0.830337920 0.758507340
0.725394650 0.703213510 0.762263230
0.578276220 0.701235190 0.785980010
0.656176590 0.281524370 0.422439360
0.715020980 0.406660360 0.368423810
0.842928870 0.316844440 0.506511090
0.737092580 0.323571620 0.610966290
0.796624190 0.448907980 0.557714210
0.409242270 0.529250990 0.655859150
0.224543760 0.623069600 0.681119880
0.235766830 0.679884190 0.543251510
0.314231570 0.747459300 0.654511190
0.304125530 0.482147650 0.561239250
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
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
----------------------------------------------------------------------------------------
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)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.041666667 0.041666667
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
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 63
number of dos NEDOS = 301 number of ions NIONS = 34
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 5 8 20
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 = 2 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. 19.57 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -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= -0.329E-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 = 86.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 50.82 342.97
Fermi-wavevector in a.u.,A,eV,Ry = 0.602180 1.137955 4.933757 0.362621
Thomas-Fermi vector in A = 1.654692
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
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 20
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 : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 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)
0.56024346 0.55774275 0.47930382
0.60216046 0.61283266 0.36238397
0.62805083 0.60975815 0.58637881
0.58207937 0.42361287 0.47920522
0.42462449 0.58208096 0.48993780
0.36664964 0.67858906 0.79244741
0.54955732 0.69672132 0.29522409
0.63714697 0.77308860 0.24573843
0.62609414 0.72579082 0.61392004
0.64537410 0.74169675 0.73767738
0.68166976 0.36702991 0.44471639
0.76997446 0.36405896 0.53524423
0.36063222 0.55715508 0.58452204
0.28264378 0.65994862 0.61980399
0.50221927 0.65474828 0.22847701
0.48919099 0.74425324 0.34586782
0.59733932 0.83654307 0.19267607
0.69642246 0.72573501 0.19430404
0.68421948 0.81604960 0.31175108
0.69122557 0.76979429 0.56586011
0.54434565 0.76324180 0.59053682
0.64767604 0.83033792 0.75850734
0.72539465 0.70321351 0.76226323
0.57827622 0.70123519 0.78598001
0.65617659 0.28152437 0.42243936
0.71502098 0.40666036 0.36842381
0.84292887 0.31684444 0.50651109
0.73709258 0.32357162 0.61096629
0.79662419 0.44890798 0.55771421
0.40924227 0.52925099 0.65585915
0.22454376 0.62306960 0.68111988
0.23576683 0.67988419 0.54325151
0.31423157 0.74745930 0.65451119
0.30412553 0.48214765 0.56123925
position of ions in cartesian coordinates (Angst):
6.72292152 6.69291300 5.75164584
7.22592552 7.35399192 4.34860764
7.53660996 7.31709780 7.03654572
6.98495244 5.08335444 5.75046264
5.09549388 6.98497152 5.87925360
4.39979568 8.14306872 9.50936892
6.59468784 8.36065584 3.54268908
7.64576364 9.27706320 2.94886116
7.51312968 8.70948984 7.36704048
7.74448920 8.90036100 8.85212856
8.18003712 4.40435892 5.33659668
9.23969352 4.36870752 6.42293076
4.32758664 6.68586096 7.01426448
3.39172536 7.91938344 7.43764788
6.02663124 7.85697936 2.74172412
5.87029188 8.93103888 4.15041384
7.16807184 10.03851684 2.31211284
8.35706952 8.70882012 2.33164848
8.21063376 9.79259520 3.74101296
8.29470684 9.23753148 6.79032132
6.53214780 9.15890160 7.08644184
7.77211248 9.96405504 9.10208808
8.70473580 8.43856212 9.14715876
6.93931464 8.41482228 9.43176012
7.87411908 3.37829244 5.06927232
8.58025176 4.87992432 4.42108572
10.11514644 3.80213328 6.07813308
8.84511096 3.88285944 7.33159548
9.55949028 5.38689576 6.69257052
4.91090724 6.35101188 7.87030980
2.69452512 7.47683520 8.17343856
2.82920196 8.15861028 6.51901812
3.77077884 8.96951160 7.85413428
3.64950636 5.78577180 6.73487100
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 IYMIN= -20 IZMIN= -20
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 297347. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2866. kBytes
fftplans : 20519. kBytes
grid : 73459. kBytes
one-center: 208. kBytes
wavefun : 170295. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 86.0000000 magnetization -1.3770000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 1351 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.6209799E+03 (-0.2514677E+04)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6586.34491607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.38097109
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.00117909
eigenvalues EBANDS = -551.46203058
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 620.97986819 eV
energy without entropy = 620.98104728 energy(sigma->0) = 620.98026122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) :-0.6398352E+03 (-0.6081272E+03)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6586.34491607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.38097109
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00850168
eigenvalues EBANDS = -1191.30692214
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.85534261 eV
energy without entropy = -18.86384429 energy(sigma->0) = -18.85817650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2538
total energy-change (2. order) :-0.1748709E+03 (-0.1739093E+03)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6586.34491607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.38097109
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.04072490
eigenvalues EBANDS = -1366.12864037
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.72628741 eV
energy without entropy = -193.68556251 energy(sigma->0) = -193.71271245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2718
total energy-change (2. order) :-0.8399500E+01 (-0.8364193E+01)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6586.34491607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.38097109
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.04569295
eigenvalues EBANDS = -1374.52317215
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.12578725 eV
energy without entropy = -202.08009430 energy(sigma->0) = -202.11055626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2853
total energy-change (2. order) :-0.1521604E+00 (-0.1519832E+00)
number of electron 85.9999949 magnetization -1.5914788
augmentation part 4.7289851 magnetization -0.0119553
Broyden mixing:
rms(total) = 0.25413E+01 rms(broyden)= 0.25383E+01
rms(prec ) = 0.30788E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6586.34491607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.38097109
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.04561481
eigenvalues EBANDS = -1374.67541064
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.27794760 eV
energy without entropy = -202.23233279 energy(sigma->0) = -202.26274266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2556
total energy-change (2. order) : 0.1577364E+02 (-0.3651009E+01)
number of electron 85.9999961 magnetization -1.7755770
augmentation part 4.2378221 magnetization -0.2130091
Broyden mixing:
rms(total) = 0.12622E+01 rms(broyden)= 0.12617E+01
rms(prec ) = 0.14533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
1.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6753.55151825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.34770142
PAW double counting = 4236.23188079 -4234.16479367
entropy T*S EENTRO = -0.05074482
eigenvalues EBANDS = -1199.84891147
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.50431061 eV
energy without entropy = -186.45356579 energy(sigma->0) = -186.48739567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) : 0.2109732E+01 (-0.6260225E+00)
number of electron 85.9999979 magnetization -1.8917473
augmentation part 4.1503654 magnetization -0.3016282
Broyden mixing:
rms(total) = 0.71191E+00 rms(broyden)= 0.70864E+00
rms(prec ) = 0.79738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
0.9325 1.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6837.34480621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.92614158
PAW double counting = 5865.44177573 -5863.86369942
entropy T*S EENTRO = 0.01299157
eigenvalues EBANDS = -1118.09905712
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.39457848 eV
energy without entropy = -184.40757005 energy(sigma->0) = -184.39890900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2547
total energy-change (2. order) : 0.4963293E+00 (-0.1343328E+00)
number of electron 85.9999980 magnetization -1.9471822
augmentation part 4.1680187 magnetization -0.3688272
Broyden mixing:
rms(total) = 0.33106E+00 rms(broyden)= 0.33053E+00
rms(prec ) = 0.38445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
1.9154 1.0265 0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6874.10735847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.17416223
PAW double counting = 6759.39721021 -6757.67978048
entropy T*S EENTRO = 0.01773202
eigenvalues EBANDS = -1083.23229007
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.89824916 eV
energy without entropy = -183.91598118 energy(sigma->0) = -183.90415984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) : 0.9634930E-02 (-0.3069581E-01)
number of electron 85.9999979 magnetization -1.9805584
augmentation part 4.1518888 magnetization -0.3843978
Broyden mixing:
rms(total) = 0.10571E+00 rms(broyden)= 0.10563E+00
rms(prec ) = 0.15751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
2.1906 1.3532 0.9270 0.7515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6897.62508058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.26025269
PAW double counting = 7144.86967013 -7143.29311444
entropy T*S EENTRO = 0.02122942
eigenvalues EBANDS = -1060.65364684
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.88861423 eV
energy without entropy = -183.90984365 energy(sigma->0) = -183.89569071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) : 0.2375618E-01 (-0.8891618E-02)
number of electron 85.9999980 magnetization -1.9826591
augmentation part 4.1431947 magnetization -0.4089286
Broyden mixing:
rms(total) = 0.64730E-01 rms(broyden)= 0.64640E-01
rms(prec ) = 0.10826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.1589 1.6018 0.8197 0.8197 0.6977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6911.06443461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.77098390
PAW double counting = 7252.64052443 -7251.00524320
entropy T*S EENTRO = 0.02152454
eigenvalues EBANDS = -1047.76028851
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.86485805 eV
energy without entropy = -183.88638259 energy(sigma->0) = -183.87203290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) : 0.7185778E-02 (-0.4161766E-02)
number of electron 85.9999978 magnetization -1.9957451
augmentation part 4.1419919 magnetization -0.3816773
Broyden mixing:
rms(total) = 0.61496E-01 rms(broyden)= 0.61317E-01
rms(prec ) = 0.99760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.1610 1.6252 0.8298 0.8298 0.7310 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6915.84985868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.84934513
PAW double counting = 7237.24160100 -7235.60977582
entropy T*S EENTRO = 0.02052692
eigenvalues EBANDS = -1043.04158622
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.85767227 eV
energy without entropy = -183.87819920 energy(sigma->0) = -183.86451458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) : 0.5735433E-02 (-0.1755744E-02)
number of electron 85.9999980 magnetization -2.0074821
augmentation part 4.1444907 magnetization -0.4192593
Broyden mixing:
rms(total) = 0.27452E-01 rms(broyden)= 0.27301E-01
rms(prec ) = 0.63915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
2.1647 2.1647 1.0752 1.0752 0.7710 0.6717 0.4302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6920.92689920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.94973521
PAW double counting = 7229.79034808 -7228.14064111
entropy T*S EENTRO = 0.02067289
eigenvalues EBANDS = -1038.07722810
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.85193684 eV
energy without entropy = -183.87260973 energy(sigma->0) = -183.85882780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) : 0.3853952E-02 (-0.1240247E-02)
number of electron 85.9999980 magnetization -2.0114493
augmentation part 4.1445435 magnetization -0.4188227
Broyden mixing:
rms(total) = 0.17731E-01 rms(broyden)= 0.17630E-01
rms(prec ) = 0.39534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
2.4753 2.4753 1.2089 0.9535 0.9535 0.7501 0.6568 0.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6931.44728085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.13509811
PAW double counting = 7213.29384111 -7211.62364763
entropy T*S EENTRO = 0.02124631
eigenvalues EBANDS = -1027.75941531
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.84808289 eV
energy without entropy = -183.86932920 energy(sigma->0) = -183.85516499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.2039392E-02 (-0.6254007E-03)
number of electron 85.9999980 magnetization -2.0154072
augmentation part 4.1411175 magnetization -0.4136483
Broyden mixing:
rms(total) = 0.13914E-01 rms(broyden)= 0.13877E-01
rms(prec ) = 0.27369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.6213 2.6213 1.2379 1.2379 0.9535 0.9535 0.7236 0.6293 0.4576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6937.38055915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.22037681
PAW double counting = 7198.98583783 -7197.32013642
entropy T*S EENTRO = 0.02164124
eigenvalues EBANDS = -1021.90935798
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.85012228 eV
energy without entropy = -183.87176352 energy(sigma->0) = -183.85733603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) :-0.4618492E-02 (-0.2750783E-03)
number of electron 85.9999980 magnetization -2.0181089
augmentation part 4.1399436 magnetization -0.4164190
Broyden mixing:
rms(total) = 0.11224E-01 rms(broyden)= 0.11153E-01
rms(prec ) = 0.19978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
2.6529 2.6529 1.4501 1.4501 0.9621 0.9621 0.7603 0.7603 0.6276 0.4589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6940.32748310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23934417
PAW double counting = 7193.04300952 -7191.37521247
entropy T*S EENTRO = 0.02178924
eigenvalues EBANDS = -1018.98826352
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.85474077 eV
energy without entropy = -183.87653001 energy(sigma->0) = -183.86200385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) :-0.4729969E-02 (-0.1512103E-03)
number of electron 85.9999980 magnetization -2.0195689
augmentation part 4.1401897 magnetization -0.4155500
Broyden mixing:
rms(total) = 0.11474E-01 rms(broyden)= 0.11343E-01
rms(prec ) = 0.16682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.6193 2.6193 1.3803 1.3803 1.0024 1.0024 0.7978 0.7978 0.6637 0.6637
0.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6942.10443985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.24482817
PAW double counting = 7194.85059904 -7193.17870538
entropy T*S EENTRO = 0.02179601
eigenvalues EBANDS = -1017.22562412
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.85947074 eV
energy without entropy = -183.88126676 energy(sigma->0) = -183.86673608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.3037646E-02 (-0.1106828E-03)
number of electron 85.9999979 magnetization -2.0197114
augmentation part 4.1402460 magnetization -0.4141073
Broyden mixing:
rms(total) = 0.13473E-01 rms(broyden)= 0.13310E-01
rms(prec ) = 0.17167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
2.6179 2.6179 1.3672 1.3672 0.9942 0.9942 0.7934 0.7934 0.6637 0.6637
0.4583 0.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6942.67374620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.24362488
PAW double counting = 7195.66505724 -7193.99384530
entropy T*S EENTRO = 0.02182231
eigenvalues EBANDS = -1016.65749671
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.86250839 eV
energy without entropy = -183.88433070 energy(sigma->0) = -183.86978249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.1037209E-03 (-0.7469645E-05)
number of electron 85.9999979 magnetization -2.0198957
augmentation part 4.1402008 magnetization -0.4144420
Broyden mixing:
rms(total) = 0.13687E-01 rms(broyden)= 0.13664E-01
rms(prec ) = 0.17450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
1.9438 2.7428 2.7428 1.6071 1.6071 1.0704 1.0704 1.0030 1.0030 0.4582
0.7327 0.6428 0.6428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6942.66579842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.24298520
PAW double counting = 7195.66307355 -7193.99182629
entropy T*S EENTRO = 0.02182964
eigenvalues EBANDS = -1016.66495119
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.86261211 eV
energy without entropy = -183.88444175 energy(sigma->0) = -183.86988866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) : 0.3139647E-02 (-0.3031464E-03)
number of electron 85.9999980 magnetization -2.0212292
augmentation part 4.1401900 magnetization -0.4144997
Broyden mixing:
rms(total) = 0.11704E-01 rms(broyden)= 0.11358E-01
rms(prec ) = 0.15230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
3.2403 3.2457 2.7330 1.6658 1.6658 1.0138 1.0138 1.1071 1.1071 0.6894
0.6696 0.6696 0.4583 0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6943.09609131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.25021856
PAW double counting = 7194.53854758 -7192.86838414
entropy T*S EENTRO = 0.02190680
eigenvalues EBANDS = -1016.23774534
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.85947246 eV
energy without entropy = -183.88137926 energy(sigma->0) = -183.86677473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) : 0.1574548E-02 (-0.5651730E-03)
number of electron 85.9999981 magnetization -2.0214768
augmentation part 4.1402664 magnetization -0.4138166
Broyden mixing:
rms(total) = 0.11654E-01 rms(broyden)= 0.10766E-01
rms(prec ) = 0.14381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
4.1119 3.7818 2.5018 1.5495 1.5495 1.0980 1.0980 0.8781 0.8781 0.9693
0.9693 0.4582 0.7037 0.6435 0.6435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6943.79988664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.25792264
PAW double counting = 7193.50794190 -7191.83738912
entropy T*S EENTRO = 0.02191487
eigenvalues EBANDS = -1015.54047695
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.85789791 eV
energy without entropy = -183.87981278 energy(sigma->0) = -183.86520287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) :-0.1075141E-02 (-0.1080636E-03)
number of electron 85.9999981 magnetization -2.0220781
augmentation part 4.1401237 magnetization -0.4143266
Broyden mixing:
rms(total) = 0.10367E-01 rms(broyden)= 0.10071E-01
rms(prec ) = 0.13799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
5.5798 4.3679 2.4213 1.9504 1.5904 1.5904 1.2089 1.0143 1.0143 0.9722
0.9722 0.4583 0.7273 0.7273 0.6252 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6943.89393043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.25951435
PAW double counting = 7193.25774581 -7191.58676240
entropy T*S EENTRO = 0.02188235
eigenvalues EBANDS = -1015.44949813
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.85897306 eV
energy without entropy = -183.88085541 energy(sigma->0) = -183.86626717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.6497207E-04 (-0.2460972E-03)
number of electron 85.9999982 magnetization -2.0257192
augmentation part 4.1399967 magnetization -0.4170030
Broyden mixing:
rms(total) = 0.87182E-02 rms(broyden)= 0.81810E-02
rms(prec ) = 0.12157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
6.5952 4.6934 2.4384 2.0883 1.8654 1.8654 1.1693 1.0069 1.0069 0.9763
0.9763 0.4582 0.6933 0.6933 0.6265 0.6046 0.6046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6943.93980981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.25941323
PAW double counting = 7193.42033437 -7191.74892000
entropy T*S EENTRO = 0.02190072
eigenvalues EBANDS = -1015.40403192
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.85903803 eV
energy without entropy = -183.88093874 energy(sigma->0) = -183.86633827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.1262693E-02 (-0.1386772E-02)
number of electron 85.9999983 magnetization -2.0305703
augmentation part 4.1400022 magnetization -0.4189216
Broyden mixing:
rms(total) = 0.96690E-02 rms(broyden)= 0.73592E-02
rms(prec ) = 0.10194E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
7.6124 4.9000 2.5418 2.1678 1.9552 1.9552 1.1138 0.9976 0.9976 1.0263
1.0263 0.7460 0.7460 0.4582 0.7104 0.7104 0.6208 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6944.33559104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.25444698
PAW double counting = 7194.99256185 -7193.32032960
entropy T*S EENTRO = 0.02199004
eigenvalues EBANDS = -1015.00545434
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.86030072 eV
energy without entropy = -183.88229076 energy(sigma->0) = -183.86763073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1242441E-02 (-0.3046086E-02)
number of electron 85.9999986 magnetization -2.0308955
augmentation part 4.1400458 magnetization -0.4161244
Broyden mixing:
rms(total) = 0.15980E-01 rms(broyden)= 0.12795E-01
rms(prec ) = 0.14362E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6351
6.7135 4.9520 2.4708 2.2030 1.9507 1.9507 0.9612 1.1704 1.0121 1.0121
0.9786 0.9786 0.7933 0.7933 0.4582 0.7072 0.7072 0.6266 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6944.73536395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.25248796
PAW double counting = 7196.42040940 -7194.74776165
entropy T*S EENTRO = 0.02196471
eigenvalues EBANDS = -1014.60287014
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.85905828 eV
energy without entropy = -183.88102299 energy(sigma->0) = -183.86637985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.6698032E-02 (-0.1663388E-03)
number of electron 85.9999986 magnetization -2.0306464
augmentation part 4.1400263 magnetization -0.4155803
Broyden mixing:
rms(total) = 0.13674E-01 rms(broyden)= 0.13289E-01
rms(prec ) = 0.14814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
6.6153 4.9654 2.5071 2.1985 1.9362 1.9362 1.1774 1.0120 1.0120 1.0206
1.0206 0.7862 0.7862 0.4582 0.7018 0.7018 0.6260 0.6260 0.6557 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6944.73722199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.24807690
PAW double counting = 7196.32188935 -7194.64926509
entropy T*S EENTRO = 0.02195991
eigenvalues EBANDS = -1014.60327079
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.86575631 eV
energy without entropy = -183.88771622 energy(sigma->0) = -183.87307628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.2182955E-02 (-0.6650444E-04)
number of electron 85.9999985 magnetization -2.0325765
augmentation part 4.1401654 magnetization -0.4174481
Broyden mixing:
rms(total) = 0.10750E-01 rms(broyden)= 0.10738E-01
rms(prec ) = 0.12303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
8.2605 5.5356 2.8552 2.2768 1.9532 1.9532 1.1183 1.1183 1.2374 1.2374
1.1402 0.9849 0.9849 0.8218 0.8218 0.7586 0.4582 0.6447 0.6447 0.6093
0.5202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6944.68711185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.24242918
PAW double counting = 7196.51185519 -7194.83879612
entropy T*S EENTRO = 0.02196713
eigenvalues EBANDS = -1014.65035818
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.86793927 eV
energy without entropy = -183.88990639 energy(sigma->0) = -183.87526164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.1774451E-02 (-0.3678560E-04)
number of electron 85.9999986 magnetization -2.0328896
augmentation part 4.1404049 magnetization -0.4170858
Broyden mixing:
rms(total) = 0.70764E-02 rms(broyden)= 0.70461E-02
rms(prec ) = 0.83396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
8.5058 5.6051 2.9832 2.2775 1.9095 1.9095 1.3321 1.3321 1.2878 1.2878
1.0008 1.0008 0.9915 0.9388 0.8090 0.8090 0.4582 0.6454 0.6454 0.6166
0.5795 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6944.73195431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23438809
PAW double counting = 7198.04096276 -7196.36751262
entropy T*S EENTRO = 0.02187150
eigenvalues EBANDS = -1014.59954454
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.86971372 eV
energy without entropy = -183.89158522 energy(sigma->0) = -183.87700422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) : 0.2408852E-02 (-0.2394834E-02)
number of electron 85.9999984 magnetization -2.0349940
augmentation part 4.1401462 magnetization -0.4206082
Broyden mixing:
rms(total) = 0.14286E-01 rms(broyden)= 0.12304E-01
rms(prec ) = 0.12998E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7378
9.2714 6.1295 3.2238 2.2548 1.8240 1.8240 1.5265 1.5265 1.0285 1.0285
1.2092 1.0925 1.0925 0.8741 0.8741 0.8171 0.4582 0.7098 0.7098 0.6426
0.6426 0.6047 0.6047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6944.68023879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.22460873
PAW double counting = 7198.89085276 -7197.21789867
entropy T*S EENTRO = 0.02177938
eigenvalues EBANDS = -1014.63848367
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.86730487 eV
energy without entropy = -183.88908424 energy(sigma->0) = -183.87456466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) :-0.3817642E-02 (-0.1120520E-02)
number of electron 85.9999985 magnetization -2.0361411
augmentation part 4.1399711 magnetization -0.4213608
Broyden mixing:
rms(total) = 0.95674E-02 rms(broyden)= 0.88869E-02
rms(prec ) = 0.93732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7775
9.8361 6.6008 3.7287 1.9486 1.9486 2.1391 2.1391 0.9514 0.9514 1.3695
1.3695 1.0335 1.0335 0.9764 0.9764 0.7645 0.7645 0.7777 0.4582 0.6311
0.6311 0.6074 0.5115 0.5115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6944.85579479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.22796757
PAW double counting = 7198.16802486 -7196.49576320
entropy T*S EENTRO = 0.02185674
eigenvalues EBANDS = -1014.46948907
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87112251 eV
energy without entropy = -183.89297924 energy(sigma->0) = -183.87840809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.7108521E-05 (-0.4574104E-03)
number of electron 85.9999986 magnetization -2.0372429
augmentation part 4.1399170 magnetization -0.4214522
Broyden mixing:
rms(total) = 0.79074E-02 rms(broyden)= 0.69364E-02
rms(prec ) = 0.73252E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8470
10.5697 7.1645 4.3693 2.3262 2.3262 1.9511 1.9511 1.6570 0.9811 0.9811
1.1970 1.1079 1.1079 0.9720 0.9720 0.7771 0.7771 0.7850 0.4582 0.6365
0.6365 0.6440 0.6440 0.6078 0.5751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6944.91214915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.22864435
PAW double counting = 7197.49114146 -7195.81897551
entropy T*S EENTRO = 0.02188672
eigenvalues EBANDS = -1014.41375288
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87112962 eV
energy without entropy = -183.89301634 energy(sigma->0) = -183.87842519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) : 0.1506899E-02 (-0.9965876E-03)
number of electron 85.9999987 magnetization -2.0371939
augmentation part 4.1400252 magnetization -0.4200668
Broyden mixing:
rms(total) = 0.82795E-02 rms(broyden)= 0.62837E-02
rms(prec ) = 0.66788E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8282
10.7454 7.2398 4.7029 2.4169 2.4169 1.9365 1.9365 1.8509 0.9854 0.9854
1.1135 1.1135 1.1510 0.9782 0.9782 0.6782 0.6782 0.7779 0.7779 0.7644
0.4582 0.6446 0.6446 0.6076 0.5644 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6944.97866562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23277789
PAW double counting = 7197.32602101 -7195.65381763
entropy T*S EENTRO = 0.02188208
eigenvalues EBANDS = -1014.34989584
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.86962272 eV
energy without entropy = -183.89150480 energy(sigma->0) = -183.87691674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.3134833E-02 (-0.6875386E-04)
number of electron 85.9999987 magnetization -2.0373398
augmentation part 4.1400963 magnetization -0.4201674
Broyden mixing:
rms(total) = 0.56726E-02 rms(broyden)= 0.53257E-02
rms(prec ) = 0.55886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
11.0815 7.4512 5.4084 2.5778 2.5778 1.9311 1.9311 1.9902 1.0170 1.0170
1.1556 1.1556 1.1652 0.8891 0.8891 0.9805 0.9805 0.7672 0.7672 0.7716
0.4582 0.5851 0.5851 0.6348 0.6348 0.6078 0.5891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6944.98129061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.22968519
PAW double counting = 7197.10087476 -7195.42875501
entropy T*S EENTRO = 0.02188668
eigenvalues EBANDS = -1014.34723396
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87275755 eV
energy without entropy = -183.89464423 energy(sigma->0) = -183.88005311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.1105423E-03 (-0.1113184E-03)
number of electron 85.9999987 magnetization -2.0374826
augmentation part 4.1400532 magnetization -0.4200757
Broyden mixing:
rms(total) = 0.56954E-02 rms(broyden)= 0.53719E-02
rms(prec ) = 0.56123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
11.2135 7.4133 5.7716 2.6454 2.6454 1.9276 1.9276 2.0164 1.0281 1.0281
0.9946 0.9946 1.1678 1.1678 1.1898 0.9821 0.9821 0.7620 0.7620 0.7726
0.4582 0.6035 0.6035 0.6374 0.6374 0.6104 0.5731 0.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6944.99869491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23028445
PAW double counting = 7196.97751992 -7195.30523720
entropy T*S EENTRO = 0.02187490
eigenvalues EBANDS = -1014.33069063
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87286809 eV
energy without entropy = -183.89474299 energy(sigma->0) = -183.88015973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.1937188E-03 (-0.7656960E-04)
number of electron 85.9999988 magnetization -2.0376146
augmentation part 4.1400279 magnetization -0.4199939
Broyden mixing:
rms(total) = 0.53171E-02 rms(broyden)= 0.50739E-02
rms(prec ) = 0.53286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8337
11.3152 7.0837 6.1341 2.6906 2.6906 1.9254 1.9254 2.0101 1.0356 1.0356
1.1413 1.1413 1.1647 1.1647 1.2071 0.9865 0.9865 0.5938 0.5938 0.7664
0.7664 0.7711 0.4582 0.5639 0.5639 0.6357 0.6357 0.6117 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6945.01265955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23061693
PAW double counting = 7196.85886173 -7195.18665020
entropy T*S EENTRO = 0.02187381
eigenvalues EBANDS = -1014.31717992
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87306181 eV
energy without entropy = -183.89493562 energy(sigma->0) = -183.88035308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.2351114E-03 (-0.2970826E-04)
number of electron 85.9999988 magnetization -2.0377166
augmentation part 4.1400104 magnetization -0.4199551
Broyden mixing:
rms(total) = 0.49663E-02 rms(broyden)= 0.48448E-02
rms(prec ) = 0.50779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
11.4420 6.4866 6.4866 2.6947 2.6947 1.9910 1.9910 1.8345 1.8345 1.9691
1.0209 1.0209 1.1961 1.1398 1.1398 0.9914 0.9914 0.8238 0.8238 0.7652
0.7652 0.7697 0.4582 0.6214 0.6214 0.6359 0.6359 0.6109 0.5818 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6945.02378948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23070661
PAW double counting = 7196.84066853 -7195.16846875
entropy T*S EENTRO = 0.02187900
eigenvalues EBANDS = -1014.30636821
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87329692 eV
energy without entropy = -183.89517592 energy(sigma->0) = -183.88058992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.1384815E-03 (-0.2520598E-04)
number of electron 85.9999988 magnetization -2.0384551
augmentation part 4.1400240 magnetization -0.4205790
Broyden mixing:
rms(total) = 0.49235E-02 rms(broyden)= 0.48418E-02
rms(prec ) = 0.50218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
11.8494 7.1950 7.1950 4.3184 3.4115 1.9784 1.9784 2.1589 1.9791 1.9791
1.0204 1.0204 1.1813 1.1319 1.1319 0.9533 0.9533 0.8927 0.8927 0.7619
0.7619 0.7677 0.4582 0.6383 0.6383 0.6353 0.6353 0.5971 0.5971 0.5695
0.5695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6945.03539668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.22983852
PAW double counting = 7196.90568540 -7195.23345946
entropy T*S EENTRO = 0.02189259
eigenvalues EBANDS = -1014.29407117
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87343540 eV
energy without entropy = -183.89532800 energy(sigma->0) = -183.88073293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.1599798E-02 (-0.5316205E-03)
number of electron 85.9999988 magnetization -2.0385602
augmentation part 4.1400023 magnetization -0.4199697
Broyden mixing:
rms(total) = 0.60242E-02 rms(broyden)= 0.49719E-02
rms(prec ) = 0.52037E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0151
11.9731 8.8509 8.8509 4.6192 3.0648 2.2625 1.9806 1.9806 1.8882 1.8882
1.0202 1.0202 1.1731 1.1180 1.1180 0.9035 0.9035 0.9472 0.9472 0.7744
0.7744 0.7705 0.5931 0.5931 0.4582 0.6440 0.6440 0.6052 0.6052 0.5704
0.5704 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6945.08597140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23294646
PAW double counting = 7196.83848296 -7195.16632067
entropy T*S EENTRO = 0.02189698
eigenvalues EBANDS = -1014.24494532
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87183561 eV
energy without entropy = -183.89373259 energy(sigma->0) = -183.87913460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) :-0.1391165E-02 (-0.3459656E-04)
number of electron 85.9999988 magnetization -2.0391343
augmentation part 4.1400168 magnetization -0.4204752
Broyden mixing:
rms(total) = 0.44457E-02 rms(broyden)= 0.42753E-02
rms(prec ) = 0.44871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1847
15.4114 12.1507 8.4138 5.1951 3.0667 2.4334 1.9687 1.9687 1.9462 1.5770
1.0204 1.0204 1.1294 1.1294 1.0836 0.9460 0.9460 0.9244 0.9244 0.8101
0.7645 0.7645 0.5743 0.5743 0.6927 0.6927 0.4582 0.6323 0.6323 0.6091
0.5655 0.5655 0.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6945.08801351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23172500
PAW double counting = 7196.86244154 -7195.19024927
entropy T*S EENTRO = 0.02190022
eigenvalues EBANDS = -1014.24310614
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87322677 eV
energy without entropy = -183.89512699 energy(sigma->0) = -183.88052684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.7111254E-03 (-0.2342282E-03)
number of electron 85.9999989 magnetization -2.0393254
augmentation part 4.1399893 magnetization -0.4202339
Broyden mixing:
rms(total) = 0.56536E-02 rms(broyden)= 0.51408E-02
rms(prec ) = 0.54041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2585
19.0766 12.2024 8.4038 5.3063 3.0882 2.4702 1.9687 1.9687 2.0429 1.0205
1.0205 1.5295 1.1316 1.1316 0.9411 0.9411 1.0368 0.9342 0.9342 0.7513
0.7513 0.7880 0.7880 0.7967 0.6893 0.6893 0.4582 0.6388 0.6388 0.5723
0.5723 0.6055 0.5752 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6945.11809916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23349225
PAW double counting = 7196.90353827 -7195.23142594
entropy T*S EENTRO = 0.02189625
eigenvalues EBANDS = -1014.21399271
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87251564 eV
energy without entropy = -183.89441189 energy(sigma->0) = -183.87981439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) :-0.6065456E-03 (-0.3700463E-04)
number of electron 85.9999989 magnetization -2.0395298
augmentation part 4.1399812 magnetization -0.4203019
Broyden mixing:
rms(total) = 0.50485E-02 rms(broyden)= 0.49037E-02
rms(prec ) = 0.51686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2877
21.4299 12.2201 8.5413 5.3848 3.0918 2.4687 1.9674 1.9674 2.0848 1.0206
1.0206 1.5740 1.1321 1.1321 0.8537 0.8537 0.9270 0.9270 0.9654 0.9654
1.0434 0.7479 0.7479 0.7750 0.6997 0.6997 0.6411 0.6411 0.4582 0.6100
0.5576 0.5447 0.5447 0.4152 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6945.12377471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23317762
PAW double counting = 7196.90937488 -7195.23729212
entropy T*S EENTRO = 0.02189690
eigenvalues EBANDS = -1014.20858016
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87312219 eV
energy without entropy = -183.89501909 energy(sigma->0) = -183.88042116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.9743847E-04 (-0.3007823E-04)
number of electron 85.9999989 magnetization -2.0403007
augmentation part 4.1399910 magnetization -0.4209058
Broyden mixing:
rms(total) = 0.47770E-02 rms(broyden)= 0.46735E-02
rms(prec ) = 0.49070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4473
27.3149 12.2543 8.8082 5.5317 3.2211 2.4259 2.1912 1.9646 1.9646 1.7620
1.0207 1.0207 1.1796 1.1796 0.9767 0.9767 1.1167 0.9623 0.9623 0.9709
0.9709 0.6932 0.6932 0.7868 0.7622 0.7622 0.6280 0.6280 0.4582 0.6347
0.6176 0.6176 0.5791 0.5791 0.5473 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3766.77656950
-Hartree energ DENC = -6945.12845188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.23289431
PAW double counting = 7196.89931095 -7195.22724265
entropy T*S EENTRO = 0.02190098
eigenvalues EBANDS = -1014.20370673
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.87321963 eV
energy without entropy = -183.89512061 energy(sigma->0) = -183.88051996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------