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 22:12:14
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 0.478- 2 1.63 4 1.63 3 1.64 5 1.67
2 0.602 0.612 0.361- 7 1.44 1 1.63
3 0.627 0.610 0.585- 9 1.44 1 1.64
4 0.582 0.424 0.479- 11 1.44 1 1.63
5 0.424 0.582 0.490- 13 1.40 1 1.67
6 0.372 0.664 0.820-
7 0.550 0.697 0.295- 15 1.10 16 1.10 2 1.44 8 1.52
8 0.638 0.773 0.246- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.625 0.727 0.612- 20 1.10 21 1.11 3 1.44 10 1.52
10 0.641 0.743 0.737- 24 1.10 22 1.10 23 1.10 9 1.52
11 0.681 0.367 0.444- 25 1.10 26 1.11 4 1.44 12 1.52
12 0.771 0.365 0.534- 27 1.10 29 1.10 28 1.10 11 1.52
13 0.359 0.558 0.583- 30 1.11 34 1.16 5 1.40 14 1.61
14 0.285 0.662 0.621- 33 1.08 31 1.11 32 1.11 13 1.61
15 0.502 0.656 0.228- 7 1.10
16 0.490 0.745 0.345- 7 1.10
17 0.599 0.837 0.193- 8 1.10
18 0.697 0.725 0.194- 8 1.10
19 0.686 0.815 0.312- 8 1.10
20 0.692 0.771 0.566- 9 1.10
21 0.544 0.764 0.587- 9 1.11
22 0.643 0.832 0.757- 10 1.10
23 0.721 0.705 0.763- 10 1.10
24 0.573 0.703 0.783- 10 1.10
25 0.655 0.281 0.423- 11 1.10
26 0.713 0.406 0.367- 11 1.11
27 0.843 0.318 0.504- 12 1.10
28 0.739 0.326 0.610- 12 1.10
29 0.797 0.451 0.554- 12 1.10
30 0.409 0.527 0.655- 13 1.11
31 0.226 0.625 0.682- 14 1.11
32 0.236 0.682 0.545- 14 1.11
33 0.320 0.740 0.653- 14 1.08
34 0.303 0.484 0.559- 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)
0.560412510 0.558027830 0.478314110
0.601556590 0.612092620 0.361070900
0.627441950 0.610483720 0.585004520
0.581791740 0.423844610 0.479188420
0.424019980 0.582332340 0.489624900
0.372362110 0.664485600 0.819659160
0.550021410 0.697133380 0.294511910
0.638444270 0.772839370 0.245500080
0.625278600 0.727119680 0.612456380
0.641340270 0.742749460 0.736783550
0.681111320 0.366993900 0.444119880
0.770658710 0.365474470 0.533504430
0.359428800 0.557924350 0.583229380
0.284632130 0.662380950 0.621409540
0.502185700 0.656162510 0.227516850
0.490214740 0.745027870 0.345493330
0.599315270 0.837143920 0.192945760
0.697111900 0.725185990 0.193630560
0.686105240 0.814780700 0.311744360
0.691508510 0.770558500 0.565769320
0.544128500 0.764353350 0.586834250
0.643391180 0.831822660 0.757111110
0.720882200 0.704667170 0.763065230
0.573372970 0.703073620 0.783176430
0.655465930 0.281150200 0.423439330
0.713309370 0.405621290 0.366875210
0.843302130 0.317989840 0.504384000
0.738943490 0.325973260 0.610210230
0.797482650 0.450648970 0.554396370
0.408759150 0.526846280 0.654550060
0.226282010 0.624641050 0.682244470
0.236381950 0.682028620 0.545071840
0.319808950 0.739516320 0.652742560
0.302511560 0.483504530 0.559184510
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)
0.56041251 0.55802783 0.47831411
0.60155659 0.61209262 0.36107090
0.62744195 0.61048372 0.58500452
0.58179174 0.42384461 0.47918842
0.42401998 0.58233234 0.48962490
0.37236211 0.66448560 0.81965916
0.55002141 0.69713338 0.29451191
0.63844427 0.77283937 0.24550008
0.62527860 0.72711968 0.61245638
0.64134027 0.74274946 0.73678355
0.68111132 0.36699390 0.44411988
0.77065871 0.36547447 0.53350443
0.35942880 0.55792435 0.58322938
0.28463213 0.66238095 0.62140954
0.50218570 0.65616251 0.22751685
0.49021474 0.74502787 0.34549333
0.59931527 0.83714392 0.19294576
0.69711190 0.72518599 0.19363056
0.68610524 0.81478070 0.31174436
0.69150851 0.77055850 0.56576932
0.54412850 0.76435335 0.58683425
0.64339118 0.83182266 0.75711111
0.72088220 0.70466717 0.76306523
0.57337297 0.70307362 0.78317643
0.65546593 0.28115020 0.42343933
0.71330937 0.40562129 0.36687521
0.84330213 0.31798984 0.50438400
0.73894349 0.32597326 0.61021023
0.79748265 0.45064897 0.55439637
0.40875915 0.52684628 0.65455006
0.22628201 0.62464105 0.68224447
0.23638195 0.68202862 0.54507184
0.31980895 0.73951632 0.65274256
0.30251156 0.48350453 0.55918451
position of ions in cartesian coordinates (Angst):
6.72495012 6.69633396 5.73976932
7.21867908 7.34511144 4.33285080
7.52930340 7.32580464 7.02005424
6.98150088 5.08613532 5.75026104
5.08823976 6.98798808 5.87549880
4.46834532 7.97382720 9.83590992
6.60025692 8.36560056 3.53414292
7.66133124 9.27407244 2.94600096
7.50334320 8.72543616 7.34947656
7.69608324 8.91299352 8.84140260
8.17333584 4.40392680 5.32943856
9.24790452 4.38569364 6.40205316
4.31314560 6.69509220 6.99875256
3.41558556 7.94857140 7.45691448
6.02622840 7.87395012 2.73020220
5.88257688 8.94033444 4.14591996
7.19178324 10.04572704 2.31534912
8.36534280 8.70223188 2.32356672
8.23326288 9.77736840 3.74093232
8.29810212 9.24670200 6.78923184
6.52954200 9.17224020 7.04201100
7.72069416 9.98187192 9.08533332
8.65058640 8.45600604 9.15678276
6.88047564 8.43688344 9.39811716
7.86559116 3.37380240 5.08127196
8.55971244 4.86745548 4.40250252
10.11962556 3.81587808 6.05260800
8.86732188 3.91167912 7.32252276
9.56979180 5.40778764 6.65275644
4.90510980 6.32215536 7.85460072
2.71538412 7.49569260 8.18693364
2.83658340 8.18434344 6.54086208
3.83770740 8.87419584 7.83291072
3.63013872 5.80205436 6.71021412
--------------------------------------------------------------------------------------------------------
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 297350. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2869. 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 1340
Maximum index for augmentation-charges 1355 (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 : 2403
total energy-change (2. order) : 0.6242532E+03 (-0.2511685E+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 = 3722.03378768
-Hartree energ DENC = -6540.40966306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.29800502
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00233692
eigenvalues EBANDS = -549.30167308
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 624.25324682 eV
energy without entropy = 624.25090990 energy(sigma->0) = 624.25246784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) :-0.6444977E+03 (-0.6128594E+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 = 3722.03378768
-Hartree energ DENC = -6540.40966306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.29800502
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.00380956
eigenvalues EBANDS = -1193.79325978
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.24448637 eV
energy without entropy = -20.24067681 energy(sigma->0) = -20.24321651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.1741257E+03 (-0.1732489E+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 = 3722.03378768
-Hartree energ DENC = -6540.40966306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.29800502
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.04482698
eigenvalues EBANDS = -1367.87797660
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.37022060 eV
energy without entropy = -194.32539362 energy(sigma->0) = -194.35527828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2718
total energy-change (2. order) :-0.8280410E+01 (-0.8242852E+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 = 3722.03378768
-Hartree energ DENC = -6540.40966306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.29800502
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.07015178
eigenvalues EBANDS = -1376.13306208
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.65063088 eV
energy without entropy = -202.58047910 energy(sigma->0) = -202.62724695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.1503182E+00 (-0.1501439E+00)
number of electron 85.9999973 magnetization -1.5914775
augmentation part 4.7342083 magnetization -0.0159607
Broyden mixing:
rms(total) = 0.25442E+01 rms(broyden)= 0.25417E+01
rms(prec ) = 0.30887E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6540.40966306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.29800502
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.07011718
eigenvalues EBANDS = -1376.28341490
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.80094910 eV
energy without entropy = -202.73083192 energy(sigma->0) = -202.77757671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2601
total energy-change (2. order) : 0.1609813E+02 (-0.3709921E+01)
number of electron 85.9999965 magnetization -1.7713204
augmentation part 4.2380715 magnetization -0.2180307
Broyden mixing:
rms(total) = 0.13450E+01 rms(broyden)= 0.13416E+01
rms(prec ) = 0.15341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
1.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6708.05329604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.42640593
PAW double counting = 4241.88746141 -4239.84210614
entropy T*S EENTRO = 0.00768077
eigenvalues EBANDS = -1200.91825404
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.70281454 eV
energy without entropy = -186.71049531 energy(sigma->0) = -186.70537480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2673
total energy-change (2. order) : 0.2248848E+01 (-0.7022560E+00)
number of electron 85.9999966 magnetization -1.8853054
augmentation part 4.1525790 magnetization -0.3075469
Broyden mixing:
rms(total) = 0.68576E+00 rms(broyden)= 0.68507E+00
rms(prec ) = 0.77676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
0.8399 1.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6790.42308219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.18403066
PAW double counting = 5837.97521641 -5836.33200761
entropy T*S EENTRO = 0.02529698
eigenvalues EBANDS = -1120.67271409
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.45396626 eV
energy without entropy = -184.47926324 energy(sigma->0) = -184.46239859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2457
total energy-change (2. order) : 0.3216207E+00 (-0.1362052E+00)
number of electron 85.9999965 magnetization -1.9616844
augmentation part 4.1718462 magnetization -0.3697131
Broyden mixing:
rms(total) = 0.30828E+00 rms(broyden)= 0.30810E+00
rms(prec ) = 0.36461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
2.0783 1.1688 0.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6827.80411765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.04294514
PAW double counting = 6744.09163297 -6742.45784085
entropy T*S EENTRO = 0.03946237
eigenvalues EBANDS = -1084.83372111
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.13234556 eV
energy without entropy = -184.17180793 energy(sigma->0) = -184.14549969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.4950662E-01 (-0.3839093E-01)
number of electron 85.9999966 magnetization -1.9855267
augmentation part 4.1582496 magnetization -0.4054737
Broyden mixing:
rms(total) = 0.10736E+00 rms(broyden)= 0.10691E+00
rms(prec ) = 0.15681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
2.2087 1.1505 0.8961 0.7079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6853.17500908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.38141703
PAW double counting = 7203.07793476 -7201.49164890
entropy T*S EENTRO = 0.02572479
eigenvalues EBANDS = -1060.69055111
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.08283894 eV
energy without entropy = -184.10856373 energy(sigma->0) = -184.09141387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) : 0.2627409E-01 (-0.8900891E-02)
number of electron 85.9999966 magnetization -2.0007066
augmentation part 4.1459200 magnetization -0.4032624
Broyden mixing:
rms(total) = 0.78638E-01 rms(broyden)= 0.78094E-01
rms(prec ) = 0.11832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.1605 1.4585 0.9660 0.7246 0.7246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6864.89162655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.85053575
PAW double counting = 7281.47198093 -7279.87128801
entropy T*S EENTRO = 0.02579116
eigenvalues EBANDS = -1049.43125169
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.05656485 eV
energy without entropy = -184.08235600 energy(sigma->0) = -184.06516190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) : 0.6970057E-02 (-0.4728208E-02)
number of electron 85.9999965 magnetization -2.0158031
augmentation part 4.1460493 magnetization -0.4119188
Broyden mixing:
rms(total) = 0.69666E-01 rms(broyden)= 0.69029E-01
rms(prec ) = 0.10051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
2.0295 1.6750 0.8047 0.8047 0.7700 0.7231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6870.51995506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.94136478
PAW double counting = 7267.41600528 -7265.79740022
entropy T*S EENTRO = 0.03191405
eigenvalues EBANDS = -1043.91081719
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.04959479 eV
energy without entropy = -184.08150884 energy(sigma->0) = -184.06023281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) : 0.3663832E-02 (-0.3922293E-02)
number of electron 85.9999965 magnetization -2.0250119
augmentation part 4.1477705 magnetization -0.4145491
Broyden mixing:
rms(total) = 0.73546E-01 rms(broyden)= 0.72514E-01
rms(prec ) = 0.95178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
2.0269 1.6763 0.7982 0.7982 0.7782 0.7178 0.0404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6875.91925637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.00955592
PAW double counting = 7245.11761194 -7243.48046487
entropy T*S EENTRO = 0.03303928
eigenvalues EBANDS = -1038.59571043
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.04593096 eV
energy without entropy = -184.07897023 energy(sigma->0) = -184.05694405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.1503443E-02 (-0.2705057E-02)
number of electron 85.9999966 magnetization -2.0260846
augmentation part 4.1463431 magnetization -0.4137372
Broyden mixing:
rms(total) = 0.78400E-01 rms(broyden)= 0.77612E-01
rms(prec ) = 0.95587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9640
2.0379 1.6517 0.8014 0.8014 0.7900 0.7029 0.4633 0.4633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6879.49889531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.07151239
PAW double counting = 7237.85965135 -7236.22298013
entropy T*S EENTRO = 0.03170229
eigenvalues EBANDS = -1035.07771856
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.04743440 eV
energy without entropy = -184.07913669 energy(sigma->0) = -184.05800183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.2687587E-03 (-0.7684448E-03)
number of electron 85.9999966 magnetization -2.0262708
augmentation part 4.1458173 magnetization -0.4113582
Broyden mixing:
rms(total) = 0.80422E-01 rms(broyden)= 0.80130E-01
rms(prec ) = 0.97121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
1.1470 1.9978 1.7063 0.8305 0.8305 0.7712 0.6742 0.8049 0.8049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6880.16015430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.07515949
PAW double counting = 7236.56325874 -7234.92486916
entropy T*S EENTRO = 0.03299168
eigenvalues EBANDS = -1034.42338316
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.04770316 eV
energy without entropy = -184.08069484 energy(sigma->0) = -184.05870038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) : 0.1129998E-01 (-0.6682369E-03)
number of electron 85.9999966 magnetization -2.0277652
augmentation part 4.1457543 magnetization -0.4124097
Broyden mixing:
rms(total) = 0.79581E-01 rms(broyden)= 0.79529E-01
rms(prec ) = 0.96415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
1.9918 1.9835 1.7055 1.0463 1.0463 0.8288 0.8288 0.8048 0.6791 0.4721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6880.38184900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.09172340
PAW double counting = 7234.81800061 -7233.17928355
entropy T*S EENTRO = 0.03251303
eigenvalues EBANDS = -1034.20680124
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.03640318 eV
energy without entropy = -184.06891621 energy(sigma->0) = -184.04724085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) : 0.2007468E-01 (-0.6316607E-02)
number of electron 85.9999965 magnetization -2.0278966
augmentation part 4.1452779 magnetization -0.4066239
Broyden mixing:
rms(total) = 0.83792E-01 rms(broyden)= 0.82785E-01
rms(prec ) = 0.98911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
6.3687 1.9487 1.9487 2.0011 1.5092 1.0044 0.8255 0.8255 0.6847 0.6847
0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6881.33660184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.13861944
PAW double counting = 7230.75309239 -7229.11736693
entropy T*S EENTRO = 0.03065344
eigenvalues EBANDS = -1033.27401857
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.01632850 eV
energy without entropy = -184.04698194 energy(sigma->0) = -184.02654631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.1111967E-01 (-0.4183067E-03)
number of electron 85.9999965 magnetization -2.0279053
augmentation part 4.1453000 magnetization -0.4056656
Broyden mixing:
rms(total) = 0.83594E-01 rms(broyden)= 0.83449E-01
rms(prec ) = 0.99618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6790
7.5468 1.9597 1.9597 1.9725 1.5236 1.0280 0.6774 0.6774 0.7670 0.7670
0.6069 0.6620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6881.30473127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.13444656
PAW double counting = 7230.47547200 -7228.84038936
entropy T*S EENTRO = 0.03031195
eigenvalues EBANDS = -1033.31185161
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.02744817 eV
energy without entropy = -184.05776012 energy(sigma->0) = -184.03755215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.1753246E-02 (-0.1687502E-03)
number of electron 85.9999965 magnetization -2.0476316
augmentation part 4.1453350 magnetization -0.4251776
Broyden mixing:
rms(total) = 0.81433E-01 rms(broyden)= 0.81374E-01
rms(prec ) = 0.97771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
9.7891 2.1026 2.1026 1.8097 1.8097 1.1120 0.9047 0.9047 0.8321 0.8321
0.6883 0.6883 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6881.17043372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.13319019
PAW double counting = 7230.96957740 -7229.33499483
entropy T*S EENTRO = 0.03036550
eigenvalues EBANDS = -1033.44619953
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.02920142 eV
energy without entropy = -184.05956692 energy(sigma->0) = -184.03932325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.3707086E-01 (-0.2311325E-01)
number of electron 85.9999965 magnetization -2.0721374
augmentation part 4.1479607 magnetization -0.4395107
Broyden mixing:
rms(total) = 0.54995E-01 rms(broyden)= 0.49194E-01
rms(prec ) = 0.68007E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8784
9.7224 2.4606 2.4606 2.0992 2.0992 1.2180 0.8016 0.8016 0.8956 0.8956
0.7774 0.7774 0.6668 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6883.34529413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.19253088
PAW double counting = 7230.95311377 -7229.31871752
entropy T*S EENTRO = 0.03669735
eigenvalues EBANDS = -1031.29975448
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99213056 eV
energy without entropy = -184.02882791 energy(sigma->0) = -184.00436301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) :-0.3056512E-01 (-0.2941417E-02)
number of electron 85.9999965 magnetization -2.0717424
augmentation part 4.1465962 magnetization -0.4569628
Broyden mixing:
rms(total) = 0.62674E-01 rms(broyden)= 0.62219E-01
rms(prec ) = 0.74595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7887
9.7508 2.6055 2.6055 2.0941 2.0941 1.0827 0.7612 0.7612 0.9287 0.9287
0.8462 0.7396 0.7004 0.6256 0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6888.61973706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.25730789
PAW double counting = 7229.81521290 -7228.17832006
entropy T*S EENTRO = 0.03368412
eigenvalues EBANDS = -1026.12013703
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.02269568 eV
energy without entropy = -184.05637979 energy(sigma->0) = -184.03392372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) : 0.1418580E-02 (-0.2311105E-02)
number of electron 85.9999966 magnetization -2.0641938
augmentation part 4.1459532 magnetization -0.4654172
Broyden mixing:
rms(total) = 0.68407E-01 rms(broyden)= 0.68036E-01
rms(prec ) = 0.82385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7309
9.6832 2.7289 2.7289 2.0922 2.0922 1.0354 1.0354 0.8831 0.8831 0.7616
0.6600 0.6295 0.6741 0.6741 0.5663 0.5663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6889.06264401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.25673450
PAW double counting = 7229.12598412 -7227.49141069
entropy T*S EENTRO = 0.02343681
eigenvalues EBANDS = -1025.66267139
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.02127710 eV
energy without entropy = -184.04471391 energy(sigma->0) = -184.02908937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1197313E-01 (-0.8566470E-03)
number of electron 85.9999966 magnetization -2.0600547
augmentation part 4.1470243 magnetization -0.4634498
Broyden mixing:
rms(total) = 0.59948E-01 rms(broyden)= 0.59869E-01
rms(prec ) = 0.73931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7484
9.2371 2.6186 2.6186 2.5519 2.5519 0.9256 0.9256 1.2602 0.8427 0.8427
0.9860 0.8692 0.8692 0.6929 0.6929 0.6193 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6888.89530443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.21553069
PAW double counting = 7228.28988991 -7226.65506333
entropy T*S EENTRO = 0.02062431
eigenvalues EBANDS = -1025.79822093
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.03325022 eV
energy without entropy = -184.05387453 energy(sigma->0) = -184.04012499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) : 0.1012301E-01 (-0.3589213E-02)
number of electron 85.9999965 magnetization -2.0571730
augmentation part 4.1454465 magnetization -0.4300362
Broyden mixing:
rms(total) = 0.60780E-01 rms(broyden)= 0.59854E-01
rms(prec ) = 0.72986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
9.3940 2.7901 2.7901 2.5288 2.5288 1.2453 0.8379 0.8379 0.9371 0.9371
0.9517 0.8500 0.8500 0.7148 0.7148 0.6349 0.6086 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6891.59131614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.28223525
PAW double counting = 7226.66400496 -7225.02474899
entropy T*S EENTRO = 0.03280610
eigenvalues EBANDS = -1023.17540196
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.02312721 eV
energy without entropy = -184.05593331 energy(sigma->0) = -184.03406258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.1224935E-01 (-0.1184002E-02)
number of electron 85.9999965 magnetization -2.0556441
augmentation part 4.1448413 magnetization -0.4315314
Broyden mixing:
rms(total) = 0.48454E-01 rms(broyden)= 0.48270E-01
rms(prec ) = 0.60280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6494
9.5428 2.9653 2.9653 2.4377 2.4377 1.1784 0.9887 0.9887 0.9796 0.6941
0.6941 0.8399 0.8399 0.7329 0.7329 0.6217 0.6217 0.5388 0.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6892.43964194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.28660708
PAW double counting = 7225.07063578 -7223.43034115
entropy T*S EENTRO = 0.03338105
eigenvalues EBANDS = -1022.34531094
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.03537656 eV
energy without entropy = -184.06875760 energy(sigma->0) = -184.04650357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.2351501E-02 (-0.3102555E-03)
number of electron 85.9999965 magnetization -2.0531055
augmentation part 4.1445367 magnetization -0.4271718
Broyden mixing:
rms(total) = 0.46309E-01 rms(broyden)= 0.46207E-01
rms(prec ) = 0.58568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6412
9.8226 3.0656 3.0656 2.4383 2.4383 0.9696 0.9696 0.7137 0.7137 1.1841
0.9600 0.8739 0.8739 0.7836 0.7836 0.7315 0.7315 0.6234 0.6234 0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6892.73853009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.28557599
PAW double counting = 7224.67513222 -7223.03420683
entropy T*S EENTRO = 0.03636428
eigenvalues EBANDS = -1022.05135719
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.03772806 eV
energy without entropy = -184.07409233 energy(sigma->0) = -184.04984948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) : 0.1578305E-01 (-0.5171498E-02)
number of electron 85.9999966 magnetization -2.0501942
augmentation part 4.1440470 magnetization -0.4258703
Broyden mixing:
rms(total) = 0.58145E-01 rms(broyden)= 0.57356E-01
rms(prec ) = 0.70943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
9.5631 2.8911 2.8911 2.4351 2.4351 0.7190 0.9999 0.9999 0.7798 0.7798
1.0843 1.0843 0.8976 0.8976 0.7399 0.7399 0.7187 0.7187 0.6185 0.6185
0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6893.55768255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.31498573
PAW double counting = 7224.71546979 -7223.07327488
entropy T*S EENTRO = 0.03911705
eigenvalues EBANDS = -1021.24985373
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.02194501 eV
energy without entropy = -184.06106207 energy(sigma->0) = -184.03498403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.4153011E-02 (-0.1744381E-02)
number of electron 85.9999966 magnetization -2.0536603
augmentation part 4.1443050 magnetization -0.4295906
Broyden mixing:
rms(total) = 0.59885E-01 rms(broyden)= 0.59531E-01
rms(prec ) = 0.73226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5552
9.4540 2.8851 2.8851 2.4254 2.4254 1.2984 0.8659 0.8659 0.9854 0.9854
1.1000 1.1000 0.9043 0.9043 0.7747 0.7747 0.7183 0.7183 0.6225 0.6225
0.4497 0.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6894.03256736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.31294603
PAW double counting = 7224.39111458 -7222.74857247
entropy T*S EENTRO = 0.04063578
eigenvalues EBANDS = -1020.77894814
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.02609802 eV
energy without entropy = -184.06673380 energy(sigma->0) = -184.03964328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5658109E-02 (-0.3548936E-03)
number of electron 85.9999967 magnetization -2.0562688
augmentation part 4.1444954 magnetization -0.4343839
Broyden mixing:
rms(total) = 0.53583E-01 rms(broyden)= 0.53490E-01
rms(prec ) = 0.64786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
9.7193 2.9595 2.9595 2.4264 2.4264 0.9917 0.9917 1.0377 1.0377 0.8274
0.8274 1.0945 1.0945 0.9137 0.9137 0.7773 0.7773 0.7110 0.7110 0.6228
0.6228 0.4988 0.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6894.61388715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.31564422
PAW double counting = 7223.99006812 -7222.34720726
entropy T*S EENTRO = 0.03815292
eigenvalues EBANDS = -1020.20382055
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.03175613 eV
energy without entropy = -184.06990905 energy(sigma->0) = -184.04447377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.7848661E-02 (-0.5783406E-02)
number of electron 85.9999968 magnetization -2.0583405
augmentation part 4.1448931 magnetization -0.4552715
Broyden mixing:
rms(total) = 0.52679E-01 rms(broyden)= 0.51491E-01
rms(prec ) = 0.55872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
10.6203 2.6652 2.6652 2.5435 2.5435 1.7115 1.7115 1.4811 1.4811 0.8460
0.8460 1.1483 1.0487 0.9635 0.9635 0.8402 0.8402 0.6795 0.6795 0.6132
0.6153 0.6153 0.5562 0.5562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6896.61167724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.32680955
PAW double counting = 7222.37007065 -7220.73069446
entropy T*S EENTRO = 0.02863935
eigenvalues EBANDS = -1018.19634889
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.02390747 eV
energy without entropy = -184.05254682 energy(sigma->0) = -184.03345392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2223
total energy-change (2. order) : 0.2782845E-01 (-0.9747882E-02)
number of electron 85.9999968 magnetization -2.0611495
augmentation part 4.1433776 magnetization -0.4335655
Broyden mixing:
rms(total) = 0.89717E-01 rms(broyden)= 0.88608E-01
rms(prec ) = 0.99965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5729
10.6494 2.6539 2.6539 2.5469 2.5469 1.7254 1.7254 1.4923 1.4923 0.8468
0.8468 1.1516 1.0473 0.9622 0.9622 0.8390 0.8390 0.6805 0.6805 0.6132
0.6147 0.6147 0.5562 0.5562 0.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6898.01935292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.38674574
PAW double counting = 7223.23232417 -7221.59480219
entropy T*S EENTRO = 0.03783516
eigenvalues EBANDS = -1016.82812254
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99607902 eV
energy without entropy = -184.03391418 energy(sigma->0) = -184.00869074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2610
total energy-change (2. order) : 0.1853459E-01 (-0.3912110E-02)
number of electron 85.9999969 magnetization -2.0589248
augmentation part 4.1439584 magnetization -0.4440910
Broyden mixing:
rms(total) = 0.12749E+00 rms(broyden)= 0.12710E+00
rms(prec ) = 0.13556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
10.6715 2.6236 2.6236 2.5473 2.5473 1.7459 1.7459 1.4961 1.4961 0.8462
0.8462 1.1557 1.0440 0.9604 0.9604 0.8405 0.8405 0.6797 0.6797 0.6134
0.6153 0.6153 0.5536 0.5536 0.1273 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6898.36185671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.41989298
PAW double counting = 7223.14603015 -7221.51013676
entropy T*S EENTRO = 0.02370839
eigenvalues EBANDS = -1016.48447605
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.97754442 eV
energy without entropy = -184.00125281 energy(sigma->0) = -183.98544722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.4035378E-01 (-0.2175476E-02)
number of electron 85.9999968 magnetization -2.0594165
augmentation part 4.1434238 magnetization -0.4291099
Broyden mixing:
rms(total) = 0.88560E-01 rms(broyden)= 0.88454E-01
rms(prec ) = 0.10238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
10.7722 2.5187 2.5187 2.5727 2.5727 1.8826 1.8826 1.5405 1.5405 0.8658
0.8658 1.1672 0.9893 0.9893 1.0298 0.8206 0.8206 0.6810 0.6810 0.6229
0.6229 0.6136 0.5416 0.5416 0.2940 0.4690 0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6898.48496054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.37146632
PAW double counting = 7222.29662913 -7220.65835414
entropy T*S EENTRO = 0.04315157
eigenvalues EBANDS = -1016.37512410
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.01789820 eV
energy without entropy = -184.06104976 energy(sigma->0) = -184.03228205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.8183285E-02 (-0.2034472E-03)
number of electron 85.9999968 magnetization -2.0607218
augmentation part 4.1433480 magnetization -0.4322910
Broyden mixing:
rms(total) = 0.80835E-01 rms(broyden)= 0.80828E-01
rms(prec ) = 0.93197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
11.0631 2.9148 2.9148 2.5816 2.5816 2.2554 2.2554 1.2159 1.2159 0.9987
0.9987 1.1888 0.9896 0.9896 1.0182 0.7196 0.7196 0.8317 0.8317 0.6711
0.6711 0.6130 0.6111 0.6111 0.5583 0.5583 0.3661 0.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6898.72513032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.36216706
PAW double counting = 7221.29968909 -7219.66159760
entropy T*S EENTRO = 0.04257140
eigenvalues EBANDS = -1016.13307469
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.02608148 eV
energy without entropy = -184.06865289 energy(sigma->0) = -184.04027195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) : 0.9647597E-02 (-0.2873321E-02)
number of electron 85.9999969 magnetization -2.0628884
augmentation part 4.1439034 magnetization -0.4443038
Broyden mixing:
rms(total) = 0.85753E-01 rms(broyden)= 0.85385E-01
rms(prec ) = 0.93368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
11.8186 4.4090 4.4090 2.4079 2.4079 2.5866 2.5866 1.1931 1.1931 1.2226
1.2226 0.3829 0.8146 0.8146 1.1184 1.1184 0.9038 0.9038 0.8926 0.8926
0.6960 0.6960 0.5969 0.5969 0.6258 0.6258 0.6117 0.5130 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6899.28594260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.37262977
PAW double counting = 7220.08776765 -7218.44796282
entropy T*S EENTRO = 0.03766052
eigenvalues EBANDS = -1015.56987998
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.01643389 eV
energy without entropy = -184.05409441 energy(sigma->0) = -184.02898740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) : 0.4949134E-01 (-0.1135834E-01)
number of electron 85.9999970 magnetization -2.0631507
augmentation part 4.1432588 magnetization -0.4353971
Broyden mixing:
rms(total) = 0.13921E+00 rms(broyden)= 0.13853E+00
rms(prec ) = 0.14969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6248
11.8014 4.3874 4.3874 2.3993 2.3993 2.5853 2.5853 1.1931 1.1931 1.2226
1.2226 0.3823 0.8140 0.8140 1.1177 1.1177 0.9050 0.9050 0.8921 0.8921
0.6962 0.6962 0.5981 0.5981 0.6257 0.6257 0.6118 0.5133 0.5133 0.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6900.24228314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.44678291
PAW double counting = 7219.73101213 -7218.09215973
entropy T*S EENTRO = 0.04565877
eigenvalues EBANDS = -1014.64524706
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.96694255 eV
energy without entropy = -184.01260133 energy(sigma->0) = -183.98216214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) : 0.3377212E-04 (-0.6621209E-03)
number of electron 85.9999970 magnetization -2.0636618
augmentation part 4.1428118 magnetization -0.4384613
Broyden mixing:
rms(total) = 0.14601E+00 rms(broyden)= 0.14594E+00
rms(prec ) = 0.15641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
11.9735 4.7683 4.7683 2.6604 2.6604 2.2977 2.2977 1.1880 1.1880 1.2679
1.2679 1.1405 1.1405 0.3864 0.8056 0.8056 0.9187 0.9187 0.8681 0.8681
0.6059 0.6059 0.6919 0.6919 0.6068 0.6068 0.6245 0.6245 0.6062 0.5137
0.5137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6900.37080095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.45238723
PAW double counting = 7219.59128746 -7217.95236075
entropy T*S EENTRO = 0.04444289
eigenvalues EBANDS = -1014.52115823
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.96690878 eV
energy without entropy = -184.01135167 energy(sigma->0) = -183.98172308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2277
total energy-change (2. order) :-0.1825903E-01 (-0.4047426E-03)
number of electron 85.9999970 magnetization -2.0636259
augmentation part 4.1438166 magnetization -0.4668454
Broyden mixing:
rms(total) = 0.13648E+00 rms(broyden)= 0.13637E+00
rms(prec ) = 0.14351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6164
12.1247 5.0587 5.0587 2.7930 2.7930 1.9329 1.9329 1.5205 1.5205 1.1873
1.1873 1.1058 1.1058 0.3867 0.8045 0.8045 0.8908 0.8908 0.8617 0.8617
0.6133 0.6133 0.6959 0.6959 0.6082 0.6082 0.6150 0.6150 0.6013 0.5085
0.5085 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6900.46665887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.42883162
PAW double counting = 7218.87445143 -7217.23342400
entropy T*S EENTRO = 0.03104668
eigenvalues EBANDS = -1014.40870823
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.98516781 eV
energy without entropy = -184.01621449 energy(sigma->0) = -183.99551671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.1174314E-01 (-0.2541229E-03)
number of electron 85.9999970 magnetization -2.0574631
augmentation part 4.1437826 magnetization -0.4615498
Broyden mixing:
rms(total) = 0.14103E+00 rms(broyden)= 0.14102E+00
rms(prec ) = 0.14824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5823
12.1244 4.4308 4.4308 2.7485 2.7485 2.4686 2.4686 1.2280 1.2280 0.9049
0.9049 1.2346 1.2346 0.3873 1.1052 1.1052 0.8171 0.8171 0.8629 0.8629
0.8743 0.8743 0.7029 0.7029 0.6074 0.6074 0.6236 0.6236 0.6056 0.5167
0.5167 0.4235 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6900.55850413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.44009291
PAW double counting = 7218.11970732 -7216.47826690
entropy T*S EENTRO = 0.03028122
eigenvalues EBANDS = -1014.31602865
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.97342467 eV
energy without entropy = -184.00370589 energy(sigma->0) = -183.98351841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) :-0.1114199E-01 (-0.5977946E-03)
number of electron 85.9999970 magnetization -2.0490922
augmentation part 4.1431812 magnetization -0.4516120
Broyden mixing:
rms(total) = 0.12581E+00 rms(broyden)= 0.12576E+00
rms(prec ) = 0.13233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
12.0594 4.5519 4.5519 3.2103 3.2103 2.1792 2.1792 1.2432 1.2432 1.2640
1.2640 1.2377 1.2377 0.3874 1.1032 1.1032 0.8341 0.8341 0.8938 0.8938
0.7965 0.7965 0.4988 0.4988 0.6948 0.6948 0.6001 0.6001 0.6195 0.6195
0.6018 0.5199 0.5199 0.4920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6900.61648432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.42601696
PAW double counting = 7217.40236111 -7215.76018072
entropy T*S EENTRO = 0.03295421
eigenvalues EBANDS = -1014.25852745
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.98456666 eV
energy without entropy = -184.01752086 energy(sigma->0) = -183.99555139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) :-0.2835687E-01 (-0.2730595E-02)
number of electron 85.9999970 magnetization -2.0353252
augmentation part 4.1437081 magnetization -0.4833353
Broyden mixing:
rms(total) = 0.11704E+00 rms(broyden)= 0.11679E+00
rms(prec ) = 0.12870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5945
12.1638 4.3612 4.3612 3.8988 3.8988 1.3805 1.3805 2.0950 2.0950 1.2669
1.2669 1.2494 1.2494 0.3875 0.8372 0.8372 1.1383 1.1383 0.8263 0.8263
0.8657 0.8657 0.5876 0.5876 0.6544 0.6544 0.6236 0.6236 0.6046 0.5443
0.5443 0.4992 0.4992 0.4981 0.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6900.57209039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.38947910
PAW double counting = 7216.45414628 -7214.80896912
entropy T*S EENTRO = 0.01753824
eigenvalues EBANDS = -1014.28232119
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.01292352 eV
energy without entropy = -184.03046176 energy(sigma->0) = -184.01876960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) :-0.8743488E-02 (-0.8788134E-03)
number of electron 85.9999970 magnetization -2.0333725
augmentation part 4.1441687 magnetization -0.5191351
Broyden mixing:
rms(total) = 0.12780E+00 rms(broyden)= 0.12767E+00
rms(prec ) = 0.14782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
12.1321 4.4060 4.4060 3.8330 3.8330 2.1041 2.1041 1.4016 1.4016 1.2668
1.2668 1.2410 1.2410 1.1393 1.1393 0.8372 0.8372 0.3875 0.8257 0.8257
0.8699 0.8699 0.5823 0.5823 0.6589 0.6589 0.6238 0.6238 0.6036 0.5551
0.5551 0.5080 0.5080 0.1571 0.4151 0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6900.59313211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.37495706
PAW double counting = 7215.94602818 -7214.29782796
entropy T*S EENTRO = 0.01067032
eigenvalues EBANDS = -1014.25165608
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.02166701 eV
energy without entropy = -184.03233734 energy(sigma->0) = -184.02522379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2538
total energy-change (2. order) : 0.2627422E-02 (-0.1138627E-03)
number of electron 85.9999970 magnetization -2.0335620
augmentation part 4.1442957 magnetization -0.5255586
Broyden mixing:
rms(total) = 0.12824E+00 rms(broyden)= 0.12822E+00
rms(prec ) = 0.14982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
12.1405 4.2678 4.2678 4.0210 4.0210 2.1057 2.1057 1.4226 1.4226 1.2678
1.2678 1.2252 1.2252 1.1432 1.1432 0.8378 0.8378 0.3875 0.8353 0.8353
0.8720 0.8720 0.2418 0.6120 0.6120 0.6586 0.6586 0.6232 0.6232 0.6031
0.5664 0.5664 0.5132 0.5132 0.4468 0.4005 0.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3722.03378768
-Hartree energ DENC = -6900.55273569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.37355358
PAW double counting = 7216.02339902 -7214.37488501
entropy T*S EENTRO = 0.00978904
eigenvalues EBANDS = -1014.28745409
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.01903959 eV
energy without entropy = -184.02882863 energy(sigma->0) = -184.02230260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------