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 22:12:15
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 0.562 0.558 0.480- 2 1.62 3 1.63 4 1.63 5 1.68
2 0.602 0.613 0.364- 7 1.44 1 1.62
3 0.628 0.609 0.587- 9 1.44 1 1.63
4 0.582 0.423 0.479- 11 1.44 1 1.63
5 0.424 0.582 0.491- 13 1.38 1 1.68
6 0.359 0.693 0.764-
7 0.549 0.696 0.296- 15 1.10 16 1.11 2 1.44 8 1.52
8 0.636 0.773 0.246- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.627 0.725 0.615- 20 1.10 21 1.12 3 1.44 10 1.51
10 0.648 0.740 0.739- 22 1.10 24 1.10 23 1.10 9 1.51
11 0.682 0.367 0.445- 25 1.10 26 1.11 4 1.44 12 1.52
12 0.769 0.363 0.537- 27 1.10 29 1.10 28 1.10 11 1.52
13 0.361 0.558 0.584- 30 1.10 34 1.17 5 1.38 14 1.54
14 0.280 0.649 0.622- 31 1.02 32 1.16 13 1.54
15 0.502 0.654 0.229- 7 1.10
16 0.488 0.744 0.346- 7 1.11
17 0.596 0.836 0.192- 8 1.10
18 0.696 0.726 0.195- 8 1.10
19 0.683 0.817 0.312- 8 1.10
20 0.691 0.769 0.566- 9 1.10
21 0.545 0.762 0.593- 9 1.12
22 0.651 0.829 0.760- 10 1.10
23 0.729 0.702 0.761- 10 1.10
24 0.582 0.700 0.788- 10 1.10
25 0.657 0.282 0.422- 11 1.10
26 0.716 0.407 0.370- 11 1.11
27 0.843 0.316 0.508- 12 1.10
28 0.736 0.322 0.612- 12 1.10
29 0.796 0.448 0.560- 12 1.10
30 0.410 0.531 0.657- 13 1.10
31 0.223 0.621 0.679- 14 1.02
32 0.237 0.681 0.542- 14 1.16
33 0.313 0.756 0.662-
34 0.305 0.481 0.563- 13 1.17
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)
0.561885530 0.557802360 0.479890570
0.602366080 0.613296890 0.363553020
0.627955000 0.608665500 0.587159840
0.582048060 0.423405040 0.479315370
0.424086940 0.581619570 0.491019130
0.359070810 0.692931490 0.763569850
0.549195870 0.696302550 0.295632770
0.636129700 0.773311250 0.245952240
0.626934650 0.725231990 0.615229700
0.648283990 0.740381230 0.738728150
0.682123440 0.367075140 0.445110780
0.769434040 0.362999190 0.536587080
0.361221390 0.557572290 0.584108070
0.280370400 0.649453680 0.622346960
0.502257600 0.653739560 0.229183400
0.488455200 0.743742560 0.346152410
0.595873040 0.836084050 0.192466630
0.695882730 0.726150190 0.194814420
0.682793780 0.816991890 0.311755910
0.690963600 0.769175630 0.565860320
0.544561650 0.762363980 0.593498370
0.650906340 0.829236630 0.759542490
0.728952400 0.702275890 0.761439500
0.582187620 0.700266460 0.787716890
0.656732250 0.281832100 0.421700280
0.716290200 0.407434980 0.369630670
0.842643490 0.315971130 0.508101540
0.735727350 0.321778310 0.611502380
0.795945360 0.447573730 0.560202420
0.409776120 0.530985010 0.657366350
0.223172430 0.621461830 0.678853930
0.236508360 0.680680280 0.542075620
0.312861040 0.755898560 0.661726800
0.305367380 0.480888050 0.562969070
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)
0.56188553 0.55780236 0.47989057
0.60236608 0.61329689 0.36355302
0.62795500 0.60866550 0.58715984
0.58204806 0.42340504 0.47931537
0.42408694 0.58161957 0.49101913
0.35907081 0.69293149 0.76356985
0.54919587 0.69630255 0.29563277
0.63612970 0.77331125 0.24595224
0.62693465 0.72523199 0.61522970
0.64828399 0.74038123 0.73872815
0.68212344 0.36707514 0.44511078
0.76943404 0.36299919 0.53658708
0.36122139 0.55757229 0.58410807
0.28037040 0.64945368 0.62234696
0.50225760 0.65373956 0.22918340
0.48845520 0.74374256 0.34615241
0.59587304 0.83608405 0.19246663
0.69588273 0.72615019 0.19481442
0.68279378 0.81699189 0.31175591
0.69096360 0.76917563 0.56586032
0.54456165 0.76236398 0.59349837
0.65090634 0.82923663 0.75954249
0.72895240 0.70227589 0.76143950
0.58218762 0.70026646 0.78771689
0.65673225 0.28183210 0.42170028
0.71629020 0.40743498 0.36963067
0.84264349 0.31597113 0.50810154
0.73572735 0.32177831 0.61150238
0.79594536 0.44757373 0.56020242
0.40977612 0.53098501 0.65736635
0.22317243 0.62146183 0.67885393
0.23650836 0.68068028 0.54207562
0.31286104 0.75589856 0.66172680
0.30536738 0.48088805 0.56296907
position of ions in cartesian coordinates (Angst):
6.74262636 6.69362832 5.75868684
7.22839296 7.35956268 4.36263624
7.53546000 7.30398600 7.04591808
6.98457672 5.08086048 5.75178444
5.08904328 6.97943484 5.89222956
4.30884972 8.31517788 9.16283820
6.59035044 8.35563060 3.54759324
7.63355640 9.27973500 2.95142688
7.52321580 8.70278388 7.38275640
7.77940788 8.88457476 8.86473780
8.18548128 4.40490168 5.34132936
9.23320848 4.35599028 6.43904496
4.33465668 6.69086748 7.00929684
3.36444480 7.79344416 7.46816352
6.02709120 7.84487472 2.75020080
5.86146240 8.92491072 4.15382892
7.15047648 10.03300860 2.30959956
8.35059276 8.71380228 2.33777304
8.19352536 9.80390268 3.74107092
8.29156320 9.23010756 6.79032384
6.53473980 9.14836776 7.12198044
7.81087608 9.95083956 9.11450988
8.74742880 8.42731068 9.13727400
6.98625144 8.40319752 9.45260268
7.88078700 3.38198520 5.06040336
8.59548240 4.88921976 4.43556804
10.11172188 3.79165356 6.09721848
8.82872820 3.86133972 7.33802856
9.55134432 5.37088476 6.72242904
4.91731344 6.37182012 7.88839620
2.67806916 7.45754196 8.14624716
2.83810032 8.16816336 6.50490744
3.75433248 9.07078272 7.94072160
3.66440856 5.77065660 6.75562884
--------------------------------------------------------------------------------------------------------
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 297349. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2868. 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 1342
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) : 0.6240339E+03 (-0.2516004E+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 = 3828.98641792
-Hartree energ DENC = -6645.44251904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.77251382
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00120134
eigenvalues EBANDS = -551.91414917
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 624.03391821 eV
energy without entropy = 624.03271687 energy(sigma->0) = 624.03351776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3042
total energy-change (2. order) :-0.6426535E+03 (-0.6105397E+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 = 3828.98641792
-Hartree energ DENC = -6645.44251904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.77251382
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00220908
eigenvalues EBANDS = -1194.56864757
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.61957245 eV
energy without entropy = -18.62178153 energy(sigma->0) = -18.62030881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.1754328E+03 (-0.1746157E+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 = 3828.98641792
-Hartree energ DENC = -6645.44251904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.77251382
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.01007630
eigenvalues EBANDS = -1370.00934673
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.05240438 eV
energy without entropy = -194.06248069 energy(sigma->0) = -194.05576315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2610
total energy-change (2. order) :-0.7479988E+01 (-0.7452802E+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 = 3828.98641792
-Hartree energ DENC = -6645.44251904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.77251382
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.02126080
eigenvalues EBANDS = -1377.50051972
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.53239288 eV
energy without entropy = -201.55365368 energy(sigma->0) = -201.53947981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.1662230E+00 (-0.1660121E+00)
number of electron 85.9999977 magnetization -0.8875850
augmentation part 4.7973658 magnetization -0.9774680
Broyden mixing:
rms(total) = 0.26329E+01 rms(broyden)= 0.26285E+01
rms(prec ) = 0.31515E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -6645.44251904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.77251382
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.02135612
eigenvalues EBANDS = -1377.66683806
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.69861590 eV
energy without entropy = -201.71997202 energy(sigma->0) = -201.70573461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2457
total energy-change (2. order) : 0.1659838E+02 (-0.3601503E+01)
number of electron 85.9999980 magnetization -0.5173508
augmentation part 4.2302227 magnetization -0.4427286
Broyden mixing:
rms(total) = 0.13023E+01 rms(broyden)= 0.13018E+01
rms(prec ) = 0.14949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
1.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -6817.74541262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.13721783
PAW double counting = 4257.76772017 -4255.91062784
entropy T*S EENTRO = 0.02308164
eigenvalues EBANDS = -1197.11414022
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.10023724 eV
energy without entropy = -185.12331887 energy(sigma->0) = -185.10793112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2610
total energy-change (2. order) : 0.1652994E+01 (-0.6538106E+00)
number of electron 85.9999977 magnetization -0.2384590
augmentation part 4.1651886 magnetization -0.2356527
Broyden mixing:
rms(total) = 0.62768E+00 rms(broyden)= 0.62738E+00
rms(prec ) = 0.72037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
0.8830 1.7362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -6901.18245178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.25181069
PAW double counting = 5909.28649746 -5907.72514895
entropy T*S EENTRO = 0.00736539
eigenvalues EBANDS = -1115.82723938
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.44724276 eV
energy without entropy = -183.45460815 energy(sigma->0) = -183.44969789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2457
total energy-change (2. order) : 0.2091821E+00 (-0.1237323E+00)
number of electron 85.9999976 magnetization -0.0848154
augmentation part 4.1535683 magnetization -0.1232807
Broyden mixing:
rms(total) = 0.24953E+00 rms(broyden)= 0.24911E+00
rms(prec ) = 0.30881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
2.1173 1.1454 0.7839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -6942.87121947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.32996446
PAW double counting = 6903.35670448 -6901.81684385
entropy T*S EENTRO = 0.01326375
eigenvalues EBANDS = -1075.99185385
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.23806067 eV
energy without entropy = -183.25132441 energy(sigma->0) = -183.24248191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) :-0.3250612E-01 (-0.2943281E-01)
number of electron 85.9999976 magnetization 0.0063640
augmentation part 4.1581266 magnetization -0.0798531
Broyden mixing:
rms(total) = 0.10672E+00 rms(broyden)= 0.10536E+00
rms(prec ) = 0.15504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
2.1616 1.3765 0.9843 0.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -6963.05272272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.19547598
PAW double counting = 7237.13908782 -7235.57141098
entropy T*S EENTRO = 0.02333094
eigenvalues EBANDS = -1056.74625164
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.27056679 eV
energy without entropy = -183.29389772 energy(sigma->0) = -183.27834377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.3227023E-02 (-0.2186768E-01)
number of electron 85.9999974 magnetization 0.0134051
augmentation part 4.1413878 magnetization -0.0125343
Broyden mixing:
rms(total) = 0.11025E+00 rms(broyden)= 0.10836E+00
rms(prec ) = 0.13815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
2.0688 1.5208 0.8386 0.8386 0.4751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -6974.47413772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.56633848
PAW double counting = 7276.43312932 -7274.84763251
entropy T*S EENTRO = 0.01157089
eigenvalues EBANDS = -1045.70498608
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.27379381 eV
energy without entropy = -183.28536470 energy(sigma->0) = -183.27765078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.3456873E-01 (-0.7976707E-02)
number of electron 85.9999974 magnetization 0.0389655
augmentation part 4.1410873 magnetization -0.0689984
Broyden mixing:
rms(total) = 0.93352E-01 rms(broyden)= 0.91845E-01
rms(prec ) = 0.12131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0290
2.0096 1.5906 0.8130 0.8130 0.4738 0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -6977.72399251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.58400576
PAW double counting = 7256.39490638 -7254.78490961
entropy T*S EENTRO = 0.02387874
eigenvalues EBANDS = -1042.54417510
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.30836254 eV
energy without entropy = -183.33224128 energy(sigma->0) = -183.31632212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) :-0.4077704E-02 (-0.4904674E-02)
number of electron 85.9999973 magnetization 0.0732421
augmentation part 4.1453735 magnetization -0.0119451
Broyden mixing:
rms(total) = 0.71243E-01 rms(broyden)= 0.70252E-01
rms(prec ) = 0.98430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
1.5887 1.5887 1.7634 1.4346 0.9066 0.7072 0.4125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -6981.06377851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.63873439
PAW double counting = 7246.21055908 -7244.58111110
entropy T*S EENTRO = 0.02035727
eigenvalues EBANDS = -1039.27912518
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.31244025 eV
energy without entropy = -183.33279751 energy(sigma->0) = -183.31922600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2394
total energy-change (2. order) : 0.1555919E-01 (-0.1414303E-01)
number of electron 85.9999972 magnetization 0.0872661
augmentation part 4.1469995 magnetization -0.0115547
Broyden mixing:
rms(total) = 0.54852E-01 rms(broyden)= 0.52138E-01
rms(prec ) = 0.72133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
1.7456 1.7456 2.0038 1.6755 0.9182 0.9182 0.6490 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -6988.63834573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.78887239
PAW double counting = 7225.59058767 -7223.94275159
entropy T*S EENTRO = 0.02270524
eigenvalues EBANDS = -1031.85987285
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.29688105 eV
energy without entropy = -183.31958629 energy(sigma->0) = -183.30444947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) :-0.2031038E-01 (-0.5197710E-02)
number of electron 85.9999972 magnetization 0.1036404
augmentation part 4.1458059 magnetization 0.0119840
Broyden mixing:
rms(total) = 0.36945E-01 rms(broyden)= 0.36157E-01
rms(prec ) = 0.54029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
2.1039 2.1039 2.0730 1.6580 0.9017 0.9017 0.6428 0.6428 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -6992.27501073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.84677971
PAW double counting = 7230.72157655 -7229.07746889
entropy T*S EENTRO = 0.02386374
eigenvalues EBANDS = -1028.29885562
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.31719143 eV
energy without entropy = -183.34105517 energy(sigma->0) = -183.32514601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.2503781E-02 (-0.3667766E-02)
number of electron 85.9999972 magnetization 0.1003674
augmentation part 4.1447970 magnetization 0.0169723
Broyden mixing:
rms(total) = 0.30984E-01 rms(broyden)= 0.29985E-01
rms(prec ) = 0.42549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
2.5200 2.5200 2.1209 1.6105 0.8695 0.8695 0.8917 0.8917 0.6478 0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -6996.93319999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.93240361
PAW double counting = 7230.85039619 -7229.19447516
entropy T*S EENTRO = 0.02433351
eigenvalues EBANDS = -1023.74107719
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.31969521 eV
energy without entropy = -183.34402872 energy(sigma->0) = -183.32780638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.6181427E-02 (-0.6884140E-02)
number of electron 85.9999971 magnetization 0.0864686
augmentation part 4.1451664 magnetization 0.0461431
Broyden mixing:
rms(total) = 0.26549E-01 rms(broyden)= 0.24917E-01
rms(prec ) = 0.32747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
3.1691 3.1691 2.1826 1.5291 1.0552 1.0552 0.8978 0.8978 0.6566 0.4105
0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7000.83965932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.97556831
PAW double counting = 7229.03734575 -7227.37958966
entropy T*S EENTRO = 0.02775103
eigenvalues EBANDS = -1019.88921656
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.32587664 eV
energy without entropy = -183.35362767 energy(sigma->0) = -183.33512698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.6478057E-02 (-0.4461376E-02)
number of electron 85.9999971 magnetization 0.0653990
augmentation part 4.1429888 magnetization 0.0555250
Broyden mixing:
rms(total) = 0.29065E-01 rms(broyden)= 0.27782E-01
rms(prec ) = 0.31941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
3.4347 3.4347 2.1964 1.5445 1.0992 1.0992 0.8901 0.8901 0.6792 0.4130
0.5481 0.5481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7003.60998972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.01013941
PAW double counting = 7227.84802072 -7226.18968472
entropy T*S EENTRO = 0.02728822
eigenvalues EBANDS = -1017.16005242
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.33235470 eV
energy without entropy = -183.35964291 energy(sigma->0) = -183.34145077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2394
total energy-change (2. order) :-0.5222232E-02 (-0.1601616E-02)
number of electron 85.9999972 magnetization 0.0776266
augmentation part 4.1432762 magnetization 0.1018703
Broyden mixing:
rms(total) = 0.32209E-01 rms(broyden)= 0.31568E-01
rms(prec ) = 0.34904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
3.3705 3.3705 1.5758 2.2190 1.5405 1.1848 1.1848 0.9233 0.9233 0.7189
0.4117 0.5745 0.5745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7004.35615420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.00809158
PAW double counting = 7227.14474023 -7225.48546437
entropy T*S EENTRO = 0.02946067
eigenvalues EBANDS = -1016.42017466
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.33757693 eV
energy without entropy = -183.36703760 energy(sigma->0) = -183.34739715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.2076424E-04 (-0.1435171E-03)
number of electron 85.9999971 magnetization 0.0928444
augmentation part 4.1429231 magnetization 0.0993717
Broyden mixing:
rms(total) = 0.30887E-01 rms(broyden)= 0.30873E-01
rms(prec ) = 0.34277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
3.4420 3.4420 1.9353 2.2364 1.5205 1.1963 1.1963 0.9218 0.9218 0.7186
0.4119 0.5677 0.5677 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7004.34376162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.00986542
PAW double counting = 7226.64597228 -7224.98691409
entropy T*S EENTRO = 0.02882471
eigenvalues EBANDS = -1016.43350821
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.33759769 eV
energy without entropy = -183.36642241 energy(sigma->0) = -183.34720593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) : 0.4338366E-03 (-0.7382472E-04)
number of electron 85.9999971 magnetization 0.1459511
augmentation part 4.1427659 magnetization 0.1335538
Broyden mixing:
rms(total) = 0.29472E-01 rms(broyden)= 0.29403E-01
rms(prec ) = 0.32849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
3.1596 3.7521 3.7521 2.2627 1.2532 1.2532 1.4729 0.7624 0.7624 0.9297
0.8401 0.7431 0.4115 0.5825 0.5338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7004.49616266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.01258511
PAW double counting = 7226.53745533 -7224.87807897
entropy T*S EENTRO = 0.02808364
eigenvalues EBANDS = -1016.28297012
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.33716386 eV
energy without entropy = -183.36524749 energy(sigma->0) = -183.34652507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) : 0.1153395E-02 (-0.9545552E-03)
number of electron 85.9999971 magnetization 0.1823249
augmentation part 4.1433994 magnetization 0.1172594
Broyden mixing:
rms(total) = 0.32543E-01 rms(broyden)= 0.32092E-01
rms(prec ) = 0.34961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
3.9675 3.7898 3.7898 2.2568 1.2954 1.2954 1.4934 0.8499 0.8499 0.9393
0.7895 0.7895 0.5820 0.5108 0.4133 0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7005.07546775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.01668711
PAW double counting = 7226.60751437 -7224.94635652
entropy T*S EENTRO = 0.02710162
eigenvalues EBANDS = -1015.70741309
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.33601046 eV
energy without entropy = -183.36311208 energy(sigma->0) = -183.34504433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2457
total energy-change (2. order) : 0.2439469E-04 (-0.3628027E-03)
number of electron 85.9999971 magnetization 0.1046755
augmentation part 4.1436074 magnetization 0.0339881
Broyden mixing:
rms(total) = 0.47515E-01 rms(broyden)= 0.47433E-01
rms(prec ) = 0.49951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
4.4255 4.4255 2.2730 1.4460 1.4460 1.4467 1.4467 1.4886 1.0244 0.9285
0.9285 0.7479 0.7479 0.4113 0.5962 0.5962 0.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7004.94560408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.01547074
PAW double counting = 7226.88049629 -7225.21901116
entropy T*S EENTRO = 0.02495845
eigenvalues EBANDS = -1015.83422012
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.33598607 eV
energy without entropy = -183.36094451 energy(sigma->0) = -183.34430555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.6425148E-02 (-0.2855783E-02)
number of electron 85.9999971 magnetization 0.1304250
augmentation part 4.1432681 magnetization 0.0840167
Broyden mixing:
rms(total) = 0.21919E-01 rms(broyden)= 0.21233E-01
rms(prec ) = 0.25727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
4.7475 4.7475 2.2937 1.3802 1.3802 1.4867 1.4867 1.5035 1.0182 0.9161
0.9161 0.7698 0.7062 0.6083 0.6083 0.4616 0.4125 0.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7005.45353785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.01292876
PAW double counting = 7227.56477380 -7225.90543541
entropy T*S EENTRO = 0.03087305
eigenvalues EBANDS = -1015.33393737
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.34241121 eV
energy without entropy = -183.37328426 energy(sigma->0) = -183.35270223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.2152356E-02 (-0.5592603E-03)
number of electron 85.9999971 magnetization 0.1399629
augmentation part 4.1428197 magnetization 0.0631055
Broyden mixing:
rms(total) = 0.21174E-01 rms(broyden)= 0.20970E-01
rms(prec ) = 0.24568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
5.5214 5.5214 2.2826 1.3210 1.3210 1.5916 1.5916 1.5916 0.9637 0.9637
1.0368 0.8106 0.6602 0.6602 0.6819 0.4114 0.5728 0.5728 0.4760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7005.83754495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.01447545
PAW double counting = 7228.10344487 -7226.44368109
entropy T*S EENTRO = 0.03103487
eigenvalues EBANDS = -1014.95421654
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.34456357 eV
energy without entropy = -183.37559844 energy(sigma->0) = -183.35490853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.1789097E-02 (-0.1097273E-02)
number of electron 85.9999971 magnetization 0.1228001
augmentation part 4.1425941 magnetization 0.0292749
Broyden mixing:
rms(total) = 0.19536E-01 rms(broyden)= 0.19175E-01
rms(prec ) = 0.23988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
5.6305 5.6305 2.1113 2.2261 1.7178 1.7178 1.6441 0.8922 1.0456 1.0456
0.9789 0.8712 0.8712 0.7737 0.7737 0.6376 0.6376 0.4114 0.4992 0.4992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7006.32872584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.01645395
PAW double counting = 7226.95911222 -7225.29952193
entropy T*S EENTRO = 0.03389180
eigenvalues EBANDS = -1014.46948668
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.34635267 eV
energy without entropy = -183.38024447 energy(sigma->0) = -183.35764993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.1021571E-02 (-0.1134858E-03)
number of electron 85.9999971 magnetization 0.0109336
augmentation part 4.1420614 magnetization -0.0727078
Broyden mixing:
rms(total) = 0.17298E-01 rms(broyden)= 0.17261E-01
rms(prec ) = 0.22300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
5.7027 5.7027 2.2320 1.3779 1.3779 1.6797 1.6797 1.6377 0.9769 0.9769
0.8870 0.8870 0.9473 0.7970 0.7970 0.6322 0.6322 0.4114 0.5006 0.5006
0.4685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7006.36382233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.01662339
PAW double counting = 7227.14812558 -7225.48850259
entropy T*S EENTRO = 0.03330724
eigenvalues EBANDS = -1014.43502934
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.34737424 eV
energy without entropy = -183.38068148 energy(sigma->0) = -183.35847665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) : 0.1696640E-02 (-0.2446318E-02)
number of electron 85.9999972 magnetization -0.0441987
augmentation part 4.1422525 magnetization -0.0056121
Broyden mixing:
rms(total) = 0.30653E-01 rms(broyden)= 0.28402E-01
rms(prec ) = 0.30313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
6.3713 4.4357 2.8745 2.8745 2.2414 1.5686 1.5686 1.5980 0.7704 1.0351
1.0351 0.9609 0.9609 0.8275 0.8275 0.6711 0.6711 0.4114 0.6230 0.5741
0.5397 0.4661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7006.60772666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.01728539
PAW double counting = 7230.06734382 -7228.40469424
entropy T*S EENTRO = 0.02827250
eigenvalues EBANDS = -1014.18808221
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.34567760 eV
energy without entropy = -183.37395010 energy(sigma->0) = -183.35510176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) :-0.9755092E-03 (-0.7463861E-03)
number of electron 85.9999973 magnetization -0.1946736
augmentation part 4.1424897 magnetization -0.1284072
Broyden mixing:
rms(total) = 0.40929E-01 rms(broyden)= 0.40401E-01
rms(prec ) = 0.41586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
5.2960 5.2960 3.1670 3.1670 2.2241 1.5765 1.5765 1.6361 0.7700 0.9958
0.9958 0.9940 0.9940 0.8376 0.8376 0.6645 0.6645 0.6976 0.6180 0.4114
0.4992 0.4464 0.4464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7007.24883859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02458714
PAW double counting = 7227.09216553 -7225.42677618
entropy T*S EENTRO = 0.01925599
eigenvalues EBANDS = -1013.54897082
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.34665311 eV
energy without entropy = -183.36590910 energy(sigma->0) = -183.35307177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) : 0.1412554E-01 (-0.2300211E-02)
number of electron 85.9999973 magnetization -0.1998723
augmentation part 4.1409833 magnetization -0.1944497
Broyden mixing:
rms(total) = 0.10026E+00 rms(broyden)= 0.10019E+00
rms(prec ) = 0.10146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
6.5692 4.6349 3.1268 3.1268 2.2453 1.5954 1.5954 1.6311 0.7726 1.0172
1.0172 0.9971 0.9971 0.7907 0.7907 0.6764 0.6764 0.6836 0.6189 0.4114
0.4996 0.4576 0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7007.34242611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.04217536
PAW double counting = 7228.46998556 -7226.80548191
entropy T*S EENTRO = 0.00891116
eigenvalues EBANDS = -1013.44761543
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.33252757 eV
energy without entropy = -183.34143873 energy(sigma->0) = -183.33549796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.1671587E-02 (-0.1383756E-02)
number of electron 85.9999973 magnetization -0.1344417
augmentation part 4.1412508 magnetization -0.1303171
Broyden mixing:
rms(total) = 0.10358E+00 rms(broyden)= 0.10350E+00
rms(prec ) = 0.10559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
7.4935 4.2982 2.6414 2.6414 2.2309 1.6044 1.6044 1.6783 0.7764 1.0885
1.0885 0.5428 0.5428 0.8602 0.8602 0.9535 0.9535 0.7154 0.7154 0.7117
0.6185 0.4114 0.5398 0.5160 0.5160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7007.47494619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.04161919
PAW double counting = 7230.08248799 -7228.41754043
entropy T*S EENTRO = 0.00915420
eigenvalues EBANDS = -1013.31689773
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.33419916 eV
energy without entropy = -183.34335335 energy(sigma->0) = -183.33725056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2547
total energy-change (2. order) :-0.1249747E-01 (-0.8190957E-03)
number of electron 85.9999973 magnetization -0.0761792
augmentation part 4.1413222 magnetization -0.0366881
Broyden mixing:
rms(total) = 0.56426E-01 rms(broyden)= 0.56283E-01
rms(prec ) = 0.58786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
6.8952 4.6934 2.3085 2.3085 1.9128 1.9128 2.0262 2.0262 0.7764 1.2334
1.2334 1.1483 0.9015 0.9015 0.5364 0.5364 0.7195 0.7195 0.7252 0.7252
0.4114 0.6035 0.5719 0.5719 0.5104 0.5104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7007.74138092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.03474217
PAW double counting = 7227.63001063 -7225.96682883
entropy T*S EENTRO = 0.01656087
eigenvalues EBANDS = -1013.06172436
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.34669663 eV
energy without entropy = -183.36325750 energy(sigma->0) = -183.35221692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) :-0.5779000E-02 (-0.7020998E-03)
number of electron 85.9999971 magnetization -0.1155375
augmentation part 4.1412960 magnetization -0.0038082
Broyden mixing:
rms(total) = 0.27607E-01 rms(broyden)= 0.26907E-01
rms(prec ) = 0.30032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
5.3958 5.3958 2.4337 2.4337 2.0351 2.0351 2.0307 2.0307 0.7762 1.2867
1.2867 1.0930 0.5122 0.5122 0.8691 0.8691 0.7271 0.7271 0.7207 0.7207
0.6004 0.5523 0.5523 0.4114 0.5176 0.5176 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7008.07789475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.03086889
PAW double counting = 7223.21140955 -7221.55058271
entropy T*S EENTRO = 0.03242022
eigenvalues EBANDS = -1012.74062064
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.35247563 eV
energy without entropy = -183.38489585 energy(sigma->0) = -183.36328237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.4595634E-03 (-0.2637586E-03)
number of electron 85.9999972 magnetization -0.0720627
augmentation part 4.1410183 magnetization -0.0018599
Broyden mixing:
rms(total) = 0.35250E-01 rms(broyden)= 0.35200E-01
rms(prec ) = 0.37191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
5.6080 5.6080 2.3195 2.3195 2.0358 2.0358 2.0053 2.0053 0.7761 1.2944
1.2944 1.1212 0.9539 0.9539 0.5289 0.5289 0.7684 0.7684 0.6223 0.6223
0.6898 0.6898 0.6148 0.4114 0.5067 0.5067 0.5002 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7007.98841934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.03185587
PAW double counting = 7223.14199553 -7221.48125481
entropy T*S EENTRO = 0.02360675
eigenvalues EBANDS = -1012.82264301
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.35293519 eV
energy without entropy = -183.37654195 energy(sigma->0) = -183.36080411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.1153013E-02 (-0.1979225E-03)
number of electron 85.9999971 magnetization -0.0720039
augmentation part 4.1416859 magnetization 0.0445624
Broyden mixing:
rms(total) = 0.29491E-01 rms(broyden)= 0.29355E-01
rms(prec ) = 0.31827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3564
5.7695 5.3755 2.3938 2.3938 2.0106 2.0106 2.0730 1.8652 0.7763 1.3101
1.3101 1.1901 0.7725 0.7725 0.9529 0.9529 0.5429 0.5429 0.7625 0.7625
0.6772 0.6772 0.4114 0.6135 0.6135 0.5724 0.5180 0.5180 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7008.20487301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02883303
PAW double counting = 7222.32250452 -7220.66162067
entropy T*S EENTRO = 0.03339050
eigenvalues EBANDS = -1012.61424639
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.35408821 eV
energy without entropy = -183.38747871 energy(sigma->0) = -183.36521837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.5231053E-03 (-0.4979191E-04)
number of electron 85.9999971 magnetization -0.0993153
augmentation part 4.1419035 magnetization 0.0179990
Broyden mixing:
rms(total) = 0.30901E-01 rms(broyden)= 0.30893E-01
rms(prec ) = 0.32995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
5.3883 5.3883 2.5124 2.5124 2.2237 1.8910 1.8910 1.9123 0.7764 1.4104
1.4104 1.0502 1.0502 1.1693 0.5519 0.5519 0.8462 0.8462 0.8980 0.8980
0.6460 0.6460 0.6762 0.6762 0.4114 0.6001 0.5352 0.5233 0.5233 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7008.22549229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02767253
PAW double counting = 7223.36213085 -7221.70103391
entropy T*S EENTRO = 0.03354612
eigenvalues EBANDS = -1012.59335842
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.35461131 eV
energy without entropy = -183.38815743 energy(sigma->0) = -183.36579335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.2567736E-02 (-0.6050032E-03)
number of electron 85.9999972 magnetization -0.0946532
augmentation part 4.1426143 magnetization -0.0051763
Broyden mixing:
rms(total) = 0.87718E-02 rms(broyden)= 0.81455E-02
rms(prec ) = 0.88601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
6.6636 2.5355 2.5355 3.1114 2.5631 2.2023 2.2023 0.7764 1.6899 1.3996
1.3996 1.4222 1.0331 1.0331 0.5507 0.5507 0.8190 0.8190 0.8486 0.8486
0.7185 0.7185 0.6848 0.6848 0.6725 0.6321 0.4114 0.5207 0.5207 0.5154
0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7008.08756888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02450398
PAW double counting = 7225.32354125 -7223.66110240
entropy T*S EENTRO = 0.02617110
eigenvalues EBANDS = -1012.72464790
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.35717905 eV
energy without entropy = -183.38335015 energy(sigma->0) = -183.36590275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) :-0.1163760E-02 (-0.2554600E-03)
number of electron 85.9999972 magnetization -0.0935512
augmentation part 4.1429366 magnetization -0.0079766
Broyden mixing:
rms(total) = 0.69189E-02 rms(broyden)= 0.65504E-02
rms(prec ) = 0.73674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
6.9788 2.5410 2.5410 3.2064 2.4553 2.2780 2.2780 0.7764 1.4399 1.4399
1.3885 1.3885 1.0299 1.0299 0.5514 0.5514 0.8742 0.8742 0.8551 0.8551
0.7467 0.7467 0.6500 0.6500 0.6916 0.6311 0.4114 0.5347 0.5347 0.5188
0.5188 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7008.09443191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02430447
PAW double counting = 7225.44967714 -7223.78681739
entropy T*S EENTRO = 0.02449843
eigenvalues EBANDS = -1012.71749735
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.35834281 eV
energy without entropy = -183.38284124 energy(sigma->0) = -183.36650895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.8109884E-03 (-0.1963928E-04)
number of electron 85.9999972 magnetization -0.1173051
augmentation part 4.1426273 magnetization -0.0306259
Broyden mixing:
rms(total) = 0.75778E-02 rms(broyden)= 0.75646E-02
rms(prec ) = 0.81102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
7.2560 2.5397 2.5397 3.0512 2.3532 2.3532 2.4093 1.5665 1.5665 0.7764
1.2686 1.2686 1.1632 1.1632 0.9326 0.9326 0.5512 0.5512 0.8884 0.8884
0.6830 0.6830 0.7093 0.7093 0.7712 0.4114 0.6438 0.6438 0.6329 0.5263
0.5190 0.5190 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7008.11243333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02398311
PAW double counting = 7225.40665533 -7223.74419398
entropy T*S EENTRO = 0.02454155
eigenvalues EBANDS = -1012.69963028
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.35915380 eV
energy without entropy = -183.38369534 energy(sigma->0) = -183.36733431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.2179223E-03 (-0.5616529E-04)
number of electron 85.9999972 magnetization -0.1030190
augmentation part 4.1422377 magnetization -0.0375390
Broyden mixing:
rms(total) = 0.17787E-01 rms(broyden)= 0.17737E-01
rms(prec ) = 0.18165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
7.2763 2.5432 2.5432 3.0727 2.2212 2.2212 2.2203 1.4963 1.4963 1.6085
1.6085 0.7764 1.3889 1.3889 0.9504 0.9504 0.5510 0.5510 0.9530 0.9530
0.7190 0.7190 0.7186 0.7186 0.7179 0.7179 0.4114 0.6798 0.6273 0.6273
0.5238 0.5238 0.5172 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7008.13467221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02451841
PAW double counting = 7224.78213660 -7223.12002037
entropy T*S EENTRO = 0.02032495
eigenvalues EBANDS = -1012.67358291
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.35937172 eV
energy without entropy = -183.37969667 energy(sigma->0) = -183.36614670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2223
total energy-change (2. order) :-0.5893597E-03 (-0.1774038E-04)
number of electron 85.9999972 magnetization -0.1055926
augmentation part 4.1423140 magnetization -0.0242135
Broyden mixing:
rms(total) = 0.17190E-02 rms(broyden)= 0.15652E-02
rms(prec ) = 0.19630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
7.4221 3.4202 2.5432 2.5432 2.2653 2.2653 1.9763 1.9763 1.5934 1.5934
0.7764 1.5931 1.5931 1.2334 1.0062 1.0062 0.5510 0.5510 0.9624 0.9624
0.6963 0.6963 0.7561 0.7561 0.7836 0.7836 0.6769 0.6769 0.4114 0.6229
0.5802 0.5226 0.5226 0.5239 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7008.11582998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02244670
PAW double counting = 7224.14813426 -7222.48613104
entropy T*S EENTRO = 0.02335511
eigenvalues EBANDS = -1012.69385994
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.35996108 eV
energy without entropy = -183.38331619 energy(sigma->0) = -183.36774612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.3078672E-03 (-0.2883956E-04)
number of electron 85.9999972 magnetization -0.1044388
augmentation part 4.1421969 magnetization -0.0222900
Broyden mixing:
rms(total) = 0.31952E-02 rms(broyden)= 0.31447E-02
rms(prec ) = 0.33634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
7.4146 4.0579 2.5433 2.5433 2.1872 2.1872 2.1211 2.1211 1.7584 0.7764
1.4324 1.4324 1.3922 1.3922 1.0488 1.0488 0.5510 0.5510 1.0046 1.0046
0.8823 0.8823 0.7125 0.7125 0.6570 0.6570 0.7246 0.7246 0.4114 0.6193
0.5949 0.5949 0.5230 0.5230 0.5138 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3828.98641792
-Hartree energ DENC = -7008.11470728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02157069
PAW double counting = 7224.18657624 -7222.52485669
entropy T*S EENTRO = 0.02374881
eigenvalues EBANDS = -1012.69452453
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.36026895 eV
energy without entropy = -183.38401776 energy(sigma->0) = -183.36818522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------