vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.01 08:51:18
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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 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
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 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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
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 = 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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.461 0.775 0.539- 2 1.00 3 1.00 4 1.01
2 0.451 0.712 0.520- 1 1.00
3 0.434 0.792 0.592- 1 1.00
4 0.449 0.814 0.487- 1 1.01
5 0.431 0.533 0.733- 26 1.11
6 0.421 0.626 0.660- 26 1.10
7 0.353 0.590 0.729- 26 1.10
8 0.559 0.483 0.474- 27 1.10
9 0.524 0.592 0.481- 27 1.10
10 0.532 0.523 0.578- 27 1.11
11 0.171 0.529 0.649- 28 1.10
12 0.177 0.414 0.621- 28 1.10
13 0.251 0.475 0.648- 28 1.10
14 0.124 0.265 0.406- 29 1.10
15 0.103 0.358 0.474- 29 1.10
16 0.122 0.374 0.359- 29 1.10
17 0.367 0.695 0.502- 30 1.10
18 0.348 0.655 0.399- 30 1.10
19 0.291 0.646 0.486- 30 1.11
20 0.200 0.563 0.348- 31 1.09
21 0.283 0.533 0.319- 31 1.09
22 0.215 0.465 0.286- 31 1.09
23 0.355 0.387 0.413- 25 1.10
24 0.334 0.364 0.523- 25 1.11
25 0.331 0.416 0.471- 23 1.10 24 1.11 32 1.85 33 1.88
26 0.395 0.568 0.688- 7 1.10 6 1.10 5 1.11 34 1.42
27 0.520 0.523 0.506- 9 1.10 8 1.10 10 1.11 35 1.42
28 0.202 0.479 0.615- 11 1.10 12 1.10 13 1.10 36 1.43
29 0.135 0.335 0.419- 14 1.10 15 1.10 16 1.10 37 1.42
30 0.344 0.636 0.470- 17 1.10 18 1.10 19 1.11 33 2.00
31 0.234 0.507 0.340- 20 1.09 22 1.09 21 1.09 32 1.87
32 0.242 0.441 0.445- 37 1.66 36 1.67 25 1.85 31 1.87
33 0.378 0.517 0.511- 35 1.66 34 1.66 25 1.88 30 2.00
34 0.371 0.510 0.621- 26 1.42 33 1.66
35 0.456 0.488 0.486- 27 1.42 33 1.66
36 0.208 0.505 0.524- 28 1.43 32 1.67
37 0.204 0.344 0.440- 29 1.42 32 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.460993550 0.774606300 0.538660720
0.450850840 0.711851550 0.519991150
0.433547510 0.791785680 0.592070850
0.449215340 0.814382290 0.486874450
0.430854090 0.533389070 0.732734040
0.420933890 0.626211610 0.660000690
0.352884470 0.590499750 0.728801260
0.559264620 0.483347520 0.473597550
0.524033990 0.591804990 0.481076250
0.532336270 0.522658170 0.578368360
0.170769570 0.529300320 0.649287440
0.176670570 0.413777830 0.621230770
0.250644720 0.475418070 0.648452980
0.124080730 0.264615410 0.405644090
0.102794970 0.358099040 0.474433260
0.121506010 0.374341820 0.358851440
0.366820110 0.694769910 0.502049910
0.348122050 0.654505960 0.398508260
0.290940460 0.646474980 0.485627730
0.200350760 0.563238540 0.348180170
0.282599650 0.532588600 0.318650750
0.215176160 0.464530190 0.285875700
0.355029600 0.386630180 0.412530180
0.333560540 0.363973330 0.522993410
0.330658670 0.416488190 0.471380000
0.395246430 0.567680670 0.688020810
0.520186670 0.523425190 0.506488690
0.201575280 0.479093690 0.615020480
0.134618460 0.335367340 0.418814530
0.344391860 0.636174670 0.469584710
0.234022820 0.506505320 0.339890230
0.242302260 0.441303960 0.445377220
0.378284120 0.517483330 0.510546670
0.371044850 0.509786420 0.620784030
0.456304790 0.487970470 0.485892310
0.208142780 0.505246580 0.523917330
0.203588340 0.343702200 0.440253440
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
35 35
36 36
37 37
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 63
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 23 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 88.0000 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. = 121.62 820.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.441061 0.833484 2.646801 0.194534
Thomas-Fermi vector in A = 1.416130
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 19
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.46099355 0.77460630 0.53866072
0.45085084 0.71185155 0.51999115
0.43354751 0.79178568 0.59207085
0.44921534 0.81438229 0.48687445
0.43085409 0.53338907 0.73273404
0.42093389 0.62621161 0.66000069
0.35288447 0.59049975 0.72880126
0.55926462 0.48334752 0.47359755
0.52403399 0.59180499 0.48107625
0.53233627 0.52265817 0.57836836
0.17076957 0.52930032 0.64928744
0.17667057 0.41377783 0.62123077
0.25064472 0.47541807 0.64845298
0.12408073 0.26461541 0.40564409
0.10279497 0.35809904 0.47443326
0.12150601 0.37434182 0.35885144
0.36682011 0.69476991 0.50204991
0.34812205 0.65450596 0.39850826
0.29094046 0.64647498 0.48562773
0.20035076 0.56323854 0.34818017
0.28259965 0.53258860 0.31865075
0.21517616 0.46453019 0.28587570
0.35502960 0.38663018 0.41253018
0.33356054 0.36397333 0.52299341
0.33065867 0.41648819 0.47138000
0.39524643 0.56768067 0.68802081
0.52018667 0.52342519 0.50648869
0.20157528 0.47909369 0.61502048
0.13461846 0.33536734 0.41881453
0.34439186 0.63617467 0.46958471
0.23402282 0.50650532 0.33989023
0.24230226 0.44130396 0.44537722
0.37828412 0.51748333 0.51054667
0.37104485 0.50978642 0.62078403
0.45630479 0.48797047 0.48589231
0.20814278 0.50524658 0.52391733
0.20358834 0.34370220 0.44025344
position of ions in cartesian coordinates (Angst):
9.21987100 11.61909450 8.07991080
9.01701680 10.67777325 7.79986725
8.67095020 11.87678520 8.88106275
8.98430680 12.21573435 7.30311675
8.61708180 8.00083605 10.99101060
8.41867780 9.39317415 9.90001035
7.05768940 8.85749625 10.93201890
11.18529240 7.25021280 7.10396325
10.48067980 8.87707485 7.21614375
10.64672540 7.83987255 8.67552540
3.41539140 7.93950480 9.73931160
3.53341140 6.20666745 9.31846155
5.01289440 7.13127105 9.72679470
2.48161460 3.96923115 6.08466135
2.05589940 5.37148560 7.11649890
2.43012020 5.61512730 5.38277160
7.33640220 10.42154865 7.53074865
6.96244100 9.81758940 5.97762390
5.81880920 9.69712470 7.28441595
4.00701520 8.44857810 5.22270255
5.65199300 7.98882900 4.77976125
4.30352320 6.96795285 4.28813550
7.10059200 5.79945270 6.18795270
6.67121080 5.45959995 7.84490115
6.61317340 6.24732285 7.07070000
7.90492860 8.51521005 10.32031215
10.40373340 7.85137785 7.59733035
4.03150560 7.18640535 9.22530720
2.69236920 5.03051010 6.28221795
6.88783720 9.54262005 7.04377065
4.68045640 7.59757980 5.09835345
4.84604520 6.61955940 6.68065830
7.56568240 7.76224995 7.65820005
7.42089700 7.64679630 9.31176045
9.12609580 7.31955705 7.28838465
4.16285560 7.57869870 7.85875995
4.07176680 5.15553300 6.60380160
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 283372. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4170. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 88.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2538
Maximum index for augmentation-charges 1508 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6652394E+03 (-0.2136761E+04)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -8893.60181064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.83961750
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = -0.01175853
eigenvalues EBANDS = -580.42004046
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 665.23935813 eV
energy without entropy = 665.25111666 energy(sigma->0) = 665.24327764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5864620E+03 (-0.5480752E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -8893.60181064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.83961750
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.02309858
eigenvalues EBANDS = -1166.91687733
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 78.77737838 eV
energy without entropy = 78.75427979 energy(sigma->0) = 78.76967885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2697714E+03 (-0.2679359E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -8893.60181064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.83961750
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1436.67675780
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.99400487 eV
energy without entropy = -191.00560068 energy(sigma->0) = -190.99787014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2944302E+02 (-0.2933479E+02)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -8893.60181064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.83961750
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.02373372
eigenvalues EBANDS = -1466.13191122
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.43702037 eV
energy without entropy = -220.46075409 energy(sigma->0) = -220.44493161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6858615E+00 (-0.6851126E+00)
number of electron 87.9999994 magnetization
augmentation part 4.3810919 magnetization
Broyden mixing:
rms(total) = 0.27155E+01 rms(broyden)= 0.27126E+01
rms(prec ) = 0.29556E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -8893.60181064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.83961750
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.02957902
eigenvalues EBANDS = -1466.82361803
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.12288188 eV
energy without entropy = -221.15246090 energy(sigma->0) = -221.13274155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2017493E+02 (-0.5147208E+01)
number of electron 87.9999994 magnetization
augmentation part 3.7344079 magnetization
Broyden mixing:
rms(total) = 0.13267E+01 rms(broyden)= 0.13263E+01
rms(prec ) = 0.14020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9086.18361172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.86972463
PAW double counting = 4254.74435560 -4234.33020470
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -1262.88229275
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.94795002 eV
energy without entropy = -200.95954588 energy(sigma->0) = -200.95181530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2530708E+01 (-0.7358521E+00)
number of electron 87.9999993 magnetization
augmentation part 3.6069194 magnetization
Broyden mixing:
rms(total) = 0.65497E+00 rms(broyden)= 0.65482E+00
rms(prec ) = 0.69198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
1.3371 1.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9177.02263558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.11724580
PAW double counting = 6096.53789465 -6076.52686963
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -1174.35695631
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.41724216 eV
energy without entropy = -198.42883800 energy(sigma->0) = -198.42110744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7563711E+00 (-0.1012669E+00)
number of electron 87.9999993 magnetization
augmentation part 3.6522985 magnetization
Broyden mixing:
rms(total) = 0.17586E+00 rms(broyden)= 0.17582E+00
rms(prec ) = 0.20677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
2.3077 1.1406 1.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9221.47685384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.63397956
PAW double counting = 7143.83002998 -7123.80572341
entropy T*S EENTRO = 0.01165583
eigenvalues EBANDS = -1131.67644222
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.66087103 eV
energy without entropy = -197.67252686 energy(sigma->0) = -197.66475630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1742379E+00 (-0.2075191E-01)
number of electron 87.9999993 magnetization
augmentation part 3.6229464 magnetization
Broyden mixing:
rms(total) = 0.58813E-01 rms(broyden)= 0.58766E-01
rms(prec ) = 0.88341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
2.2517 1.0652 1.0652 1.6000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9253.50460418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.15297210
PAW double counting = 7530.07814055 -7510.14586550
entropy T*S EENTRO = 0.01223095
eigenvalues EBANDS = -1100.90199016
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.48663317 eV
energy without entropy = -197.49886412 energy(sigma->0) = -197.49071016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3258614E-01 (-0.3895437E-02)
number of electron 87.9999993 magnetization
augmentation part 3.6186015 magnetization
Broyden mixing:
rms(total) = 0.36113E-01 rms(broyden)= 0.36099E-01
rms(prec ) = 0.61461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.0782 2.0782 1.1351 1.2014 1.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9265.28454691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.37303970
PAW double counting = 7521.99185746 -7502.01625262
entropy T*S EENTRO = 0.01367604
eigenvalues EBANDS = -1089.35430378
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.45404704 eV
energy without entropy = -197.46772307 energy(sigma->0) = -197.45860571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1901589E-01 (-0.1508415E-02)
number of electron 87.9999993 magnetization
augmentation part 3.6240877 magnetization
Broyden mixing:
rms(total) = 0.22456E-01 rms(broyden)= 0.22421E-01
rms(prec ) = 0.42489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
2.5009 2.5009 1.1123 1.1123 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9277.88227717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.54653218
PAW double counting = 7490.31569898 -7470.31023377
entropy T*S EENTRO = 0.01847256
eigenvalues EBANDS = -1076.94570698
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.43503114 eV
energy without entropy = -197.45350370 energy(sigma->0) = -197.44118866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1576460E-01 (-0.1540564E-02)
number of electron 87.9999993 magnetization
augmentation part 3.6251172 magnetization
Broyden mixing:
rms(total) = 0.41565E-01 rms(broyden)= 0.41391E-01
rms(prec ) = 0.56639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
2.5755 2.5755 1.1510 1.1510 1.0759 1.0759 0.4631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9288.86907619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.73253404
PAW double counting = 7482.60763326 -7462.60150147
entropy T*S EENTRO = 0.03542611
eigenvalues EBANDS = -1066.14676537
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.41926655 eV
energy without entropy = -197.45469265 energy(sigma->0) = -197.43107525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2432576E-02 (-0.1065803E-02)
number of electron 87.9999993 magnetization
augmentation part 3.6215250 magnetization
Broyden mixing:
rms(total) = 0.27133E-01 rms(broyden)= 0.27091E-01
rms(prec ) = 0.39947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
2.8921 2.5028 1.2526 1.2526 0.9305 1.0715 1.0715 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9288.52261216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.73857256
PAW double counting = 7480.97653864 -7460.96676987
entropy T*S EENTRO = 0.02302966
eigenvalues EBANDS = -1066.49294102
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.42169912 eV
energy without entropy = -197.44472879 energy(sigma->0) = -197.42937568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5015073E-02 (-0.1587690E-02)
number of electron 87.9999993 magnetization
augmentation part 3.6204338 magnetization
Broyden mixing:
rms(total) = 0.24703E-01 rms(broyden)= 0.24599E-01
rms(prec ) = 0.32446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
3.0887 1.1913 2.4922 1.4676 1.4676 1.1105 1.1105 0.9471 0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9292.82907051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79269485
PAW double counting = 7484.53757769 -7464.51832558
entropy T*S EENTRO = 0.01257056
eigenvalues EBANDS = -1062.24464427
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.42671420 eV
energy without entropy = -197.43928476 energy(sigma->0) = -197.43090438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1088882E-01 (-0.9149724E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6203075 magnetization
Broyden mixing:
rms(total) = 0.38249E-01 rms(broyden)= 0.38245E-01
rms(prec ) = 0.45488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
3.1299 2.4842 1.0921 1.4598 1.4598 1.1126 1.1126 0.9526 0.7125 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9295.18592833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.81222619
PAW double counting = 7486.51650165 -7466.49351972
entropy T*S EENTRO = 0.01162560
eigenvalues EBANDS = -1059.92099147
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.43760302 eV
energy without entropy = -197.44922862 energy(sigma->0) = -197.44147822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3522750E-03 (-0.1264711E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6205952 magnetization
Broyden mixing:
rms(total) = 0.39308E-01 rms(broyden)= 0.39308E-01
rms(prec ) = 0.46510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
3.1349 2.4846 1.0924 1.4551 1.4551 1.1135 1.1135 0.9545 0.7204 0.2923
0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9295.17970505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.81203674
PAW double counting = 7486.53323544 -7466.51022230
entropy T*S EENTRO = 0.01162471
eigenvalues EBANDS = -1059.92740791
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.43795529 eV
energy without entropy = -197.44958000 energy(sigma->0) = -197.44183020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2648218E-03 (-0.4893989E-05)
number of electron 87.9999993 magnetization
augmentation part 3.6208050 magnetization
Broyden mixing:
rms(total) = 0.40187E-01 rms(broyden)= 0.40187E-01
rms(prec ) = 0.47334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
3.1489 2.4756 1.0740 1.4557 1.4557 1.1137 1.1137 0.9525 0.7013 0.3849
0.2047 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9295.29722384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.81209234
PAW double counting = 7486.12608170 -7466.10206393
entropy T*S EENTRO = 0.01162331
eigenvalues EBANDS = -1059.81121277
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.43822011 eV
energy without entropy = -197.44984342 energy(sigma->0) = -197.44209455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9419540E-03 (-0.6586224E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6205682 magnetization
Broyden mixing:
rms(total) = 0.44311E-01 rms(broyden)= 0.44311E-01
rms(prec ) = 0.50734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
3.2719 2.5477 1.3493 1.3493 1.4663 1.4663 1.0883 1.0883 0.9384 0.9384
0.7842 0.7842 0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9296.03390976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.82047715
PAW double counting = 7488.94318929 -7468.91452020
entropy T*S EENTRO = 0.01164311
eigenvalues EBANDS = -1059.08852474
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.43916207 eV
energy without entropy = -197.45080518 energy(sigma->0) = -197.44304311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9845456E-02 (-0.2034029E-02)
number of electron 87.9999993 magnetization
augmentation part 3.6231638 magnetization
Broyden mixing:
rms(total) = 0.99403E-01 rms(broyden)= 0.99399E-01
rms(prec ) = 0.10381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
4.4333 2.6807 0.7810 0.7810 1.6541 1.6541 2.0043 1.3673 1.0890 1.0890
1.0704 0.8759 0.8759 0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9301.00341433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83575299
PAW double counting = 7495.25685344 -7475.19104689
entropy T*S EENTRO = 0.01354015
eigenvalues EBANDS = -1054.18317595
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.44900752 eV
energy without entropy = -197.46254767 energy(sigma->0) = -197.45352091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1062761E-01 (-0.1343950E-02)
number of electron 87.9999993 magnetization
augmentation part 3.6266074 magnetization
Broyden mixing:
rms(total) = 0.14643E+00 rms(broyden)= 0.14641E+00
rms(prec ) = 0.15290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
4.4880 2.6368 1.7742 1.7742 2.1018 0.7803 0.7803 1.3523 1.0911 1.0911
1.0513 0.8400 0.8400 0.3698 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.84636021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.84998700
PAW double counting = 7499.73055646 -7479.64022614
entropy T*S EENTRO = 0.02316234
eigenvalues EBANDS = -1050.39923764
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.45963513 eV
energy without entropy = -197.48279747 energy(sigma->0) = -197.46735591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3979776E-03 (-0.1384207E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6283388 magnetization
Broyden mixing:
rms(total) = 0.15124E+00 rms(broyden)= 0.15124E+00
rms(prec ) = 0.15849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
4.4859 2.6219 2.0576 1.7496 1.7496 0.7782 0.7782 1.3471 1.0856 1.0856
1.0698 0.8367 0.8367 0.5408 0.3514 0.4127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.11133257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.84901952
PAW double counting = 7501.81992149 -7481.72633566
entropy T*S EENTRO = 0.02656523
eigenvalues EBANDS = -1050.14035419
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46003311 eV
energy without entropy = -197.48659834 energy(sigma->0) = -197.46888819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6931426E-04 (-0.6056371E-05)
number of electron 87.9999993 magnetization
augmentation part 3.6284636 magnetization
Broyden mixing:
rms(total) = 0.15236E+00 rms(broyden)= 0.15236E+00
rms(prec ) = 0.15971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
4.5450 2.6302 1.7865 1.7865 2.0668 0.7803 0.7803 1.3733 1.0900 1.0900
1.0502 0.8271 0.8271 0.5753 0.3524 0.3844 0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.14783337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.84925404
PAW double counting = 7502.33441715 -7482.24031480
entropy T*S EENTRO = 0.02696097
eigenvalues EBANDS = -1050.10506948
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46010242 eV
energy without entropy = -197.48706340 energy(sigma->0) = -197.46908942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6320308E-03 (-0.2882402E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6297556 magnetization
Broyden mixing:
rms(total) = 0.16178E+00 rms(broyden)= 0.16178E+00
rms(prec ) = 0.16998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
4.6410 2.5647 1.5916 2.1148 1.6244 1.6244 0.7673 0.7673 1.4337 1.1002
1.1002 1.0229 0.8933 0.8933 0.5763 0.5763 0.5383 0.3542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.34310215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.84886762
PAW double counting = 7504.45034680 -7484.35240388
entropy T*S EENTRO = 0.03012677
eigenvalues EBANDS = -1049.91705268
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46073446 eV
energy without entropy = -197.49086123 energy(sigma->0) = -197.47077671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.3500276E-02 (-0.3758700E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6257153 magnetization
Broyden mixing:
rms(total) = 0.12915E+00 rms(broyden)= 0.12914E+00
rms(prec ) = 0.13494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
5.1380 2.8294 1.7281 2.3174 1.5344 1.5344 0.7677 0.7677 1.3778 1.2188
1.2188 0.9018 0.9018 1.0098 1.0098 0.8880 0.6098 0.6098 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.99043984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.85051401
PAW double counting = 7500.71837431 -7480.63327972
entropy T*S EENTRO = 0.02199084
eigenvalues EBANDS = -1050.24687684
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.45723418 eV
energy without entropy = -197.47922502 energy(sigma->0) = -197.46456446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2617365E-02 (-0.4013162E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6237863 magnetization
Broyden mixing:
rms(total) = 0.10792E+00 rms(broyden)= 0.10791E+00
rms(prec ) = 0.11233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
5.7210 2.9312 1.7801 2.3846 1.7507 1.7507 0.7678 0.7678 1.4275 1.4275
1.2512 1.0089 1.0089 0.9018 0.9018 0.6996 0.6996 0.6730 0.6730 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.29422488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.84726451
PAW double counting = 7509.60652697 -7489.52576578
entropy T*S EENTRO = 0.01750684
eigenvalues EBANDS = -1049.93364227
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.45985154 eV
energy without entropy = -197.47735838 energy(sigma->0) = -197.46568716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2173052E-02 (-0.1592950E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6224141 magnetization
Broyden mixing:
rms(total) = 0.93025E-01 rms(broyden)= 0.93023E-01
rms(prec ) = 0.96869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
6.3931 3.0120 1.8295 2.3483 1.7214 1.7214 0.7680 0.7680 1.4368 1.4368
1.1940 1.0305 1.0305 0.9782 0.9782 0.7982 0.7982 0.7919 0.6138 0.6138
0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.52632904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.84554842
PAW double counting = 7512.46943479 -7492.39620323
entropy T*S EENTRO = 0.01575357
eigenvalues EBANDS = -1049.69271217
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46202460 eV
energy without entropy = -197.47777816 energy(sigma->0) = -197.46727578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2941424E-03 (-0.9902915E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6219199 magnetization
Broyden mixing:
rms(total) = 0.79329E-01 rms(broyden)= 0.79329E-01
rms(prec ) = 0.82818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
6.5511 2.9930 1.8739 2.3458 1.7021 1.7021 0.7680 0.7680 0.9829 0.9829
1.3726 1.1912 1.1912 1.2005 1.0878 0.8624 0.8624 0.8508 0.6471 0.6471
0.5920 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.62054191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.84223899
PAW double counting = 7506.54606535 -7486.48065460
entropy T*S EENTRO = 0.01555183
eigenvalues EBANDS = -1049.58746146
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46231874 eV
energy without entropy = -197.47787057 energy(sigma->0) = -197.46750268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4464337E-03 (-0.1633952E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6216190 magnetization
Broyden mixing:
rms(total) = 0.72667E-01 rms(broyden)= 0.72667E-01
rms(prec ) = 0.75961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
6.5036 3.0128 1.9244 2.3288 1.7583 1.7583 0.7681 0.7681 1.2287 1.2287
1.3213 1.3213 1.1571 1.1571 1.0157 0.7085 0.7085 0.8342 0.8342 0.7643
0.6149 0.6149 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.51400593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.84111654
PAW double counting = 7500.56754455 -7480.50692454
entropy T*S EENTRO = 0.01469370
eigenvalues EBANDS = -1049.68767256
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46276517 eV
energy without entropy = -197.47745887 energy(sigma->0) = -197.46766307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7353808E-03 (-0.5076613E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6208318 magnetization
Broyden mixing:
rms(total) = 0.60702E-01 rms(broyden)= 0.60701E-01
rms(prec ) = 0.63762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
6.4988 1.9595 2.9983 1.8350 1.8350 2.2789 0.7681 0.7681 1.2022 1.2022
1.3868 1.2682 1.2682 1.2080 0.8159 0.8159 0.9241 0.9241 0.9720 0.9111
0.6588 0.6588 0.6614 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.17676788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83770732
PAW double counting = 7492.85349155 -7472.80048554
entropy T*S EENTRO = 0.01316509
eigenvalues EBANDS = -1050.01309415
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46350055 eV
energy without entropy = -197.47666564 energy(sigma->0) = -197.46788891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8607029E-03 (-0.5350243E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6203322 magnetization
Broyden mixing:
rms(total) = 0.51397E-01 rms(broyden)= 0.51397E-01
rms(prec ) = 0.54452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
6.4615 1.9820 3.0038 1.8796 1.8796 2.2684 0.7681 0.7681 1.4380 1.4380
1.4371 1.2910 1.2035 1.2035 1.0741 1.0741 0.9786 0.7890 0.7890 0.8036
0.8036 0.6821 0.6450 0.6450 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.89670048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83445851
PAW double counting = 7489.43686502 -7469.38906719
entropy T*S EENTRO = 0.01242528
eigenvalues EBANDS = -1050.28482547
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46436126 eV
energy without entropy = -197.47678653 energy(sigma->0) = -197.46850302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7519414E-03 (-0.6469384E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6196869 magnetization
Broyden mixing:
rms(total) = 0.42402E-01 rms(broyden)= 0.42402E-01
rms(prec ) = 0.45627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
6.4561 3.0165 2.0153 2.4601 2.4601 2.2557 1.5113 1.5113 0.7681 0.7681
1.3172 1.3172 1.3260 1.3260 1.1815 1.1815 0.7654 0.7654 0.9981 0.8770
0.8770 0.8309 0.6516 0.6516 0.6663 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.70082089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83360392
PAW double counting = 7488.18605596 -7468.14329469
entropy T*S EENTRO = 0.01204561
eigenvalues EBANDS = -1050.47518619
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46511320 eV
energy without entropy = -197.47715881 energy(sigma->0) = -197.46912840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2596239E-02 (-0.2762712E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6184017 magnetization
Broyden mixing:
rms(total) = 0.26786E-01 rms(broyden)= 0.26784E-01
rms(prec ) = 0.31617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
6.4440 2.6006 2.6006 2.9981 2.0209 2.2585 1.5465 1.5465 0.7681 0.7681
1.2750 1.2750 1.3135 1.3135 1.2117 1.2117 0.9952 0.7614 0.7614 0.8690
0.8690 0.8079 0.6538 0.6538 0.6659 0.3545 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.13709665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83151638
PAW double counting = 7481.51275978 -7461.48465827
entropy T*S EENTRO = 0.01166528
eigenvalues EBANDS = -1051.02437902
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46770944 eV
energy without entropy = -197.47937471 energy(sigma->0) = -197.47159786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2818478E-03 (-0.5672091E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6183484 magnetization
Broyden mixing:
rms(total) = 0.27162E-01 rms(broyden)= 0.27162E-01
rms(prec ) = 0.32144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
6.5058 3.0080 2.0107 2.4678 2.4678 2.2343 1.5718 1.5718 0.7681 0.7681
1.4249 1.4249 1.2771 1.2771 1.1611 1.1611 0.7729 0.7729 0.9750 0.8622
0.8622 0.8141 0.6489 0.6489 0.6258 0.3545 0.5105 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.10054666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83155054
PAW double counting = 7481.46831471 -7461.44101644
entropy T*S EENTRO = 0.01165610
eigenvalues EBANDS = -1051.06043260
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46799128 eV
energy without entropy = -197.47964738 energy(sigma->0) = -197.47187665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5242224E-03 (-0.7614433E-05)
number of electron 87.9999993 magnetization
augmentation part 3.6184139 magnetization
Broyden mixing:
rms(total) = 0.27855E-01 rms(broyden)= 0.27855E-01
rms(prec ) = 0.32432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
6.5584 3.0265 2.1628 2.1628 2.2498 2.2498 2.2086 1.5801 1.5801 0.7681
0.7681 1.6063 1.6063 1.3122 1.3122 1.1311 1.1311 0.7769 0.7769 1.0045
0.8621 0.8621 0.8352 0.6555 0.6555 0.6620 0.3545 0.3960 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.27011124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83229904
PAW double counting = 7484.95205320 -7464.92203267
entropy T*S EENTRO = 0.01169650
eigenvalues EBANDS = -1050.89385495
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46746706 eV
energy without entropy = -197.47916356 energy(sigma->0) = -197.47136589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1876313E-02 (-0.1118354E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6187688 magnetization
Broyden mixing:
rms(total) = 0.34196E-01 rms(broyden)= 0.34196E-01
rms(prec ) = 0.37396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
6.5273 3.5873 2.0804 2.9660 2.0984 2.0984 2.2174 1.9804 1.9804 1.5865
1.5865 0.7681 0.7681 1.2110 1.2110 1.1686 1.1686 1.0151 0.7809 0.7809
0.8405 0.8405 0.8227 0.6774 0.6774 0.6351 0.6351 0.6147 0.3545 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.78924852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83402423
PAW double counting = 7491.37681977 -7471.33866933
entropy T*S EENTRO = 0.01215962
eigenvalues EBANDS = -1050.38315959
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46559075 eV
energy without entropy = -197.47775037 energy(sigma->0) = -197.46964396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1531879E-02 (-0.1671384E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6194497 magnetization
Broyden mixing:
rms(total) = 0.43011E-01 rms(broyden)= 0.43010E-01
rms(prec ) = 0.45740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
6.6141 4.2924 2.0702 2.8631 2.6115 2.6115 2.2073 1.8616 1.8616 1.5626
1.5626 0.7681 0.7681 1.2648 1.2648 0.9357 0.9357 1.1063 1.1063 0.7873
0.7873 0.9034 0.9034 0.9888 0.8577 0.6506 0.6506 0.6717 0.3545 0.4976
0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.29140435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83485796
PAW double counting = 7495.03903025 -7474.99502893
entropy T*S EENTRO = 0.01420384
eigenvalues EBANDS = -1049.88820070
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46405887 eV
energy without entropy = -197.47826271 energy(sigma->0) = -197.46879348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4687749E-03 (-0.6681173E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6199242 magnetization
Broyden mixing:
rms(total) = 0.43864E-01 rms(broyden)= 0.43862E-01
rms(prec ) = 0.46775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
6.7603 5.0358 3.1525 3.1525 2.0663 2.8022 2.1858 1.7401 1.7401 1.6017
1.6017 0.7681 0.7681 1.2854 1.2854 1.0545 1.0545 1.0874 1.0874 0.7876
0.7876 0.9723 0.8827 0.8827 0.8106 0.6535 0.6535 0.3545 0.6303 0.5757
0.5757 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.50823117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83567089
PAW double counting = 7494.32466712 -7474.28099465
entropy T*S EENTRO = 0.01603981
eigenvalues EBANDS = -1049.67322516
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46359010 eV
energy without entropy = -197.47962990 energy(sigma->0) = -197.46893670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1151301E-02 (-0.2935839E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6210845 magnetization
Broyden mixing:
rms(total) = 0.51735E-01 rms(broyden)= 0.51724E-01
rms(prec ) = 0.55850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
7.0130 5.5137 2.0647 3.0456 3.0456 2.8617 2.2129 1.7395 1.7395 1.6941
1.6941 0.7681 0.7681 1.1476 1.1476 1.2854 1.2854 1.1031 1.1031 0.9798
0.9260 0.9260 0.7854 0.7854 0.8334 0.6736 0.6481 0.6481 0.6114 0.6114
0.3545 0.4841 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.84797419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83770798
PAW double counting = 7494.84788199 -7474.80329223
entropy T*S EENTRO = 0.02041770
eigenvalues EBANDS = -1049.33966312
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46243879 eV
energy without entropy = -197.48285649 energy(sigma->0) = -197.46924469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1597163E-02 (-0.5322151E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6222668 magnetization
Broyden mixing:
rms(total) = 0.57617E-01 rms(broyden)= 0.57604E-01
rms(prec ) = 0.63225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
7.0020 5.0663 3.0977 3.0977 2.0668 2.8943 2.2773 1.7872 1.7872 1.6471
1.6471 0.7681 0.7681 0.6976 1.3071 1.3071 1.1091 1.1091 1.0849 1.0849
0.7885 0.7885 0.9727 0.9078 0.9078 0.8519 0.6792 0.6792 0.6722 0.6471
0.6471 0.3545 0.5046 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9306.05626176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83899247
PAW double counting = 7493.21721086 -7473.17328921
entropy T*S EENTRO = 0.02461168
eigenvalues EBANDS = -1049.13458874
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46084163 eV
energy without entropy = -197.48545331 energy(sigma->0) = -197.46904552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1040040E-02 (-0.5605461E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6204821 magnetization
Broyden mixing:
rms(total) = 0.44958E-01 rms(broyden)= 0.44948E-01
rms(prec ) = 0.48780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
6.9691 4.5973 3.3627 3.3627 2.0733 2.8045 2.2552 1.8455 1.8455 1.4076
1.5965 1.5965 0.7681 0.7681 1.1833 1.1833 1.3118 1.3118 1.1091 1.1091
0.7889 0.7889 0.9706 0.9136 0.9136 0.8500 0.7079 0.7079 0.6729 0.6484
0.6484 0.3545 0.4918 0.2333 0.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.81391142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83859097
PAW double counting = 7492.74359208 -7472.70268111
entropy T*S EENTRO = 0.01978249
eigenvalues EBANDS = -1049.36973774
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46188167 eV
energy without entropy = -197.48166416 energy(sigma->0) = -197.46847583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1444176E-02 (-0.4033353E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6193815 magnetization
Broyden mixing:
rms(total) = 0.36203E-01 rms(broyden)= 0.36192E-01
rms(prec ) = 0.39205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
7.1555 3.1063 3.1063 3.2142 3.2142 2.0473 3.1242 1.9241 1.9241 0.7681
0.7681 1.5486 1.5486 1.7362 1.7362 1.7191 1.2813 1.2813 1.1342 1.1342
0.7972 0.7972 0.9301 0.9301 0.8815 0.8815 0.7897 0.7897 0.6885 0.6514
0.6514 0.6322 0.6322 0.3545 0.5162 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.59045280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83737159
PAW double counting = 7492.04421714 -7472.00684950
entropy T*S EENTRO = 0.01665330
eigenvalues EBANDS = -1049.58674864
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46332585 eV
energy without entropy = -197.47997915 energy(sigma->0) = -197.46887695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1501040E-02 (-0.5266415E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6185501 magnetization
Broyden mixing:
rms(total) = 0.28459E-01 rms(broyden)= 0.28450E-01
rms(prec ) = 0.31136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
7.2893 3.2273 3.2273 3.6322 3.6322 3.3323 2.0555 1.8864 1.8864 2.1404
2.1404 0.7681 0.7681 1.5359 1.5359 1.4692 1.1576 1.1576 1.1227 1.1227
0.9308 0.9308 0.7929 0.7929 0.9146 0.9146 0.9119 0.9119 0.7470 0.7470
0.6481 0.6481 0.6906 0.3545 0.5311 0.5311 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.26988955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83428689
PAW double counting = 7491.68732623 -7471.65329326
entropy T*S EENTRO = 0.01395215
eigenvalues EBANDS = -1049.89969241
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46482689 eV
energy without entropy = -197.47877904 energy(sigma->0) = -197.46947760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2165643E-02 (-0.1122865E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6179715 magnetization
Broyden mixing:
rms(total) = 0.24283E-01 rms(broyden)= 0.24280E-01
rms(prec ) = 0.27707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
7.3347 3.2841 3.2841 3.4983 3.4983 3.5235 2.0563 1.8766 1.8766 2.2312
2.2312 1.5354 1.5354 0.7681 0.7681 1.3551 1.1882 1.1882 0.9409 0.9409
1.1041 1.1041 0.7902 0.7902 1.0199 0.8804 0.8804 0.8810 0.7254 0.7254
0.7060 0.6498 0.6498 0.3545 0.2334 0.5108 0.4676 0.4676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.75641340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83179034
PAW double counting = 7488.62426350 -7468.59482368
entropy T*S EENTRO = 0.01209053
eigenvalues EBANDS = -1050.40638289
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46699253 eV
energy without entropy = -197.47908306 energy(sigma->0) = -197.47102271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3091283E-03 (-0.3811057E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6180695 magnetization
Broyden mixing:
rms(total) = 0.25543E-01 rms(broyden)= 0.25543E-01
rms(prec ) = 0.29090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
7.3349 3.2879 3.2879 3.5006 3.5006 3.5192 2.0564 1.8706 1.8706 2.2288
2.2288 1.5323 1.5323 0.7681 0.7681 1.3387 1.2003 1.2003 0.9501 0.9501
1.0926 1.0926 0.7899 0.7899 1.0318 0.8880 0.8880 0.8787 0.7250 0.7250
0.7079 0.6499 0.6499 0.0212 0.3545 0.2334 0.5101 0.4821 0.4821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.72186951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83153225
PAW double counting = 7488.55650037 -7468.52708034
entropy T*S EENTRO = 0.01203549
eigenvalues EBANDS = -1050.44090298
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46730166 eV
energy without entropy = -197.47933715 energy(sigma->0) = -197.47131349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1344406E-03 (-0.8347733E-06)
number of electron 87.9999993 magnetization
augmentation part 3.6180885 magnetization
Broyden mixing:
rms(total) = 0.25687E-01 rms(broyden)= 0.25687E-01
rms(prec ) = 0.29161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
7.3320 3.2840 3.2840 3.5248 3.5248 3.5119 2.0564 1.8707 1.8707 2.2292
2.2292 1.5322 1.5322 0.7681 0.7681 1.3281 1.1949 1.1949 0.9513 0.9513
1.0937 1.0937 0.7899 0.7899 1.0370 0.8888 0.8888 0.8777 0.0707 0.7255
0.7255 0.7087 0.6500 0.6500 0.0734 0.2334 0.3545 0.5100 0.4864 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.75764422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83165795
PAW double counting = 7488.99406563 -7468.96438881
entropy T*S EENTRO = 0.01209259
eigenvalues EBANDS = -1050.40543343
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46716722 eV
energy without entropy = -197.47925981 energy(sigma->0) = -197.47119808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1328146E-03 (-0.8467153E-06)
number of electron 87.9999993 magnetization
augmentation part 3.6180597 magnetization
Broyden mixing:
rms(total) = 0.25249E-01 rms(broyden)= 0.25249E-01
rms(prec ) = 0.28674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
7.3326 3.2453 3.2453 3.6073 3.6073 3.5142 2.0561 1.8723 1.8723 2.2677
2.2073 1.5265 1.5265 0.7681 0.7681 0.5074 1.3249 1.1731 1.1731 0.9767
0.9767 1.0874 1.0874 1.0275 0.7888 0.7888 0.9010 0.9010 0.8897 0.7202
0.7202 0.7075 0.6499 0.6499 0.5139 0.3545 0.2809 0.2809 0.2334 0.4814
0.4814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.78272111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83184219
PAW double counting = 7489.06844890 -7469.03896662
entropy T*S EENTRO = 0.01214395
eigenvalues EBANDS = -1050.38026479
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46703440 eV
energy without entropy = -197.47917836 energy(sigma->0) = -197.47108239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.2098014E-03 (-0.1314334E-05)
number of electron 87.9999993 magnetization
augmentation part 3.6180692 magnetization
Broyden mixing:
rms(total) = 0.24824E-01 rms(broyden)= 0.24824E-01
rms(prec ) = 0.28163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
7.1801 3.5393 4.4062 4.4062 3.4366 2.0656 2.1300 2.1300 2.3871 1.8863
1.8863 0.7681 0.7681 1.5162 1.5162 1.8031 1.5193 1.1053 1.1053 1.0463
1.0463 1.0944 1.0944 0.9945 0.9267 0.9267 0.7813 0.7813 0.7286 0.7286
0.8466 0.7412 0.7412 0.7107 0.6498 0.6498 0.3545 0.5874 0.5184 0.2334
0.2184 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.82299791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83202380
PAW double counting = 7488.89702129 -7468.86766981
entropy T*S EENTRO = 0.01224338
eigenvalues EBANDS = -1050.33992843
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46682460 eV
energy without entropy = -197.47906799 energy(sigma->0) = -197.47090573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2913577E-02 (-0.1757207E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6189390 magnetization
Broyden mixing:
rms(total) = 0.29297E-01 rms(broyden)= 0.29288E-01
rms(prec ) = 0.32737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
7.1551 4.8446 4.8758 4.8758 3.1970 2.0610 2.0295 2.0295 2.4356 1.8906
1.8906 1.7741 1.5153 1.5153 0.7681 0.7681 1.1610 1.1610 1.2947 1.0023
1.0023 1.1157 1.1157 1.1351 0.7926 0.7926 0.7916 0.7916 0.8896 0.8823
0.8823 0.7217 0.7217 0.6998 0.6494 0.6494 0.5446 0.5446 0.3545 0.2334
0.2216 0.4356 0.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.49401110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83531903
PAW double counting = 7491.64816806 -7471.61730137
entropy T*S EENTRO = 0.01675581
eigenvalues EBANDS = -1049.67532451
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46391103 eV
energy without entropy = -197.48066683 energy(sigma->0) = -197.46949629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2028165E-02 (-0.1692872E-03)
number of electron 87.9999993 magnetization
augmentation part 3.6202949 magnetization
Broyden mixing:
rms(total) = 0.37430E-01 rms(broyden)= 0.37403E-01
rms(prec ) = 0.42709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
7.1476 5.2141 5.1056 5.1056 3.1062 2.0605 2.0222 2.0222 2.4235 1.8927
1.8927 1.5161 1.5161 0.7681 0.7681 1.7446 1.3441 1.1784 1.1784 1.1133
1.1133 0.9883 0.9883 1.0769 0.8066 0.8066 0.7919 0.7919 0.8982 0.8783
0.8783 0.7242 0.7242 0.6974 0.6488 0.6488 0.5336 0.5336 0.3545 0.1321
0.4047 0.4047 0.2334 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.81568820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83736961
PAW double counting = 7493.15765151 -7473.12648083
entropy T*S EENTRO = 0.02248743
eigenvalues EBANDS = -1049.35970544
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46188286 eV
energy without entropy = -197.48437029 energy(sigma->0) = -197.46937867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6330360E-03 (-0.2347093E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6204663 magnetization
Broyden mixing:
rms(total) = 0.38409E-01 rms(broyden)= 0.38405E-01
rms(prec ) = 0.44050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6671
11.0518 7.1165 4.8145 4.8145 3.3118 2.6204 2.6204 2.1260 1.8518 1.8518
1.9054 1.6141 1.6141 1.4433 1.4433 1.3539 1.1396 1.1396 0.4836 0.4836
0.8181 0.8181 0.0561 1.0489 1.0489 0.8966 0.8966 0.7900 0.7900 0.6155
0.6155 0.1393 0.1393 0.2390 0.2970 0.2970 0.4839 0.6439 0.6439 0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.85184097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83769356
PAW double counting = 7493.37377682 -7473.34248559
entropy T*S EENTRO = 0.02326658
eigenvalues EBANDS = -1049.32414328
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46124982 eV
energy without entropy = -197.48451640 energy(sigma->0) = -197.46900535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4071372E-03 (-0.4543297E-05)
number of electron 87.9999993 magnetization
augmentation part 3.6198968 magnetization
Broyden mixing:
rms(total) = 0.34542E-01 rms(broyden)= 0.34540E-01
rms(prec ) = 0.39352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6425
11.4134 7.0494 4.9443 4.9443 3.2559 2.1361 2.6052 2.6052 1.8440 1.8440
1.6601 1.6601 1.9069 1.5102 1.2810 1.2810 1.1937 1.1937 0.4648 0.4648
0.1333 0.8481 0.8481 1.0463 1.0463 0.8899 0.8899 0.7944 0.7944 0.6153
0.6153 0.0656 0.1508 0.1508 0.2418 0.2900 0.2900 0.4838 0.6399 0.6258
0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.76336824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83715212
PAW double counting = 7493.03600177 -7473.00456549
entropy T*S EENTRO = 0.02134851
eigenvalues EBANDS = -1049.41070870
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46165696 eV
energy without entropy = -197.48300547 energy(sigma->0) = -197.46877313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1519821E-03 (-0.1160257E-05)
number of electron 87.9999993 magnetization
augmentation part 3.6199679 magnetization
Broyden mixing:
rms(total) = 0.34895E-01 rms(broyden)= 0.34895E-01
rms(prec ) = 0.39785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6490
11.4402 6.7180 6.7180 4.0763 2.5861 2.5861 2.1189 2.9759 1.8906 1.8906
1.6418 1.6418 1.7053 1.1946 1.1946 1.2989 1.2989 1.3597 1.0163 1.0163
0.6666 0.6666 0.1597 1.1290 1.1290 0.8872 0.8872 0.7792 0.7792 0.5720
0.5720 0.1247 0.1619 0.2274 0.2802 0.2802 0.5938 0.5938 0.4885 0.6671
0.6229 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.76790948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83698924
PAW double counting = 7492.91711268 -7472.88569498
entropy T*S EENTRO = 0.02146784
eigenvalues EBANDS = -1049.40625731
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46180894 eV
energy without entropy = -197.48327678 energy(sigma->0) = -197.46896489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6297083E-03 (-0.5012574E-05)
number of electron 87.9999993 magnetization
augmentation part 3.6193467 magnetization
Broyden mixing:
rms(total) = 0.30092E-01 rms(broyden)= 0.30088E-01
rms(prec ) = 0.34295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
10.7107 7.1220 7.1220 3.9473 2.1850 2.5615 2.5615 2.8906 2.0371 2.0371
1.6818 1.6818 1.2699 1.2699 1.6504 1.3758 1.3758 0.2358 1.3251 1.3251
0.5096 0.5096 1.1200 0.9551 0.9551 0.7875 0.7875 0.9636 0.9636 0.6412
0.6412 0.1241 0.1624 0.2164 0.2931 0.2931 0.7648 0.7648 0.4551 0.4955
0.6373 0.6373 0.6608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.66803105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83669197
PAW double counting = 7490.64099725 -7470.61069549
entropy T*S EENTRO = 0.01954792
eigenvalues EBANDS = -1049.50343231
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46243865 eV
energy without entropy = -197.48198657 energy(sigma->0) = -197.46895462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1432450E-02 (-0.3544824E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6182503 magnetization
Broyden mixing:
rms(total) = 0.21317E-01 rms(broyden)= 0.21298E-01
rms(prec ) = 0.24526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
10.9617 7.8533 6.2230 3.7826 2.2036 2.7870 2.7870 2.8046 2.0213 2.0213
1.7226 1.7226 1.3313 1.3313 1.4710 1.4710 1.5793 1.5793 0.5889 0.5889
0.1677 1.1674 1.1674 0.9467 0.9467 0.8469 0.8469 0.9518 0.9518 0.6231
0.6231 0.1242 0.1654 0.2725 0.2725 0.2375 0.7284 0.7284 0.6454 0.6454
0.6554 0.6554 0.5114 0.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.38470149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83524192
PAW double counting = 7485.35165747 -7465.32437211
entropy T*S EENTRO = 0.01578805
eigenvalues EBANDS = -1049.77996801
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46387110 eV
energy without entropy = -197.47965915 energy(sigma->0) = -197.46913378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1523147E-02 (-0.5616513E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6176961 magnetization
Broyden mixing:
rms(total) = 0.18095E-01 rms(broyden)= 0.18085E-01
rms(prec ) = 0.21222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
16.0318 6.9428 4.1384 4.1384 3.6310 3.1351 2.2044 2.2044 1.1563 1.1563
1.6525 1.6525 1.5071 1.5071 1.4408 0.2624 0.2624 1.0140 1.0140 0.7531
0.7531 0.9670 0.9670 1.0322 0.8162 0.8162 0.1500 0.1500 0.2098 0.2098
0.5882 0.5882 0.5165 0.5165 0.7718 0.7718 0.7802 0.4600 0.6617 0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.07916905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83369813
PAW double counting = 7482.76249897 -7462.73721925
entropy T*S EENTRO = 0.01336451
eigenvalues EBANDS = -1050.08105063
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46539425 eV
energy without entropy = -197.47875876 energy(sigma->0) = -197.46984909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5280217E-03 (-0.2343647E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6176433 magnetization
Broyden mixing:
rms(total) = 0.18875E-01 rms(broyden)= 0.18873E-01
rms(prec ) = 0.22114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7461
18.1981 6.9348 4.4346 4.4346 3.9598 2.8939 2.1336 2.1336 1.7135 1.7135
0.6912 0.6912 1.4846 1.4846 1.0674 1.0674 1.3783 0.9730 0.9730 0.7430
0.7430 0.9786 0.9786 0.8709 0.8709 0.9773 0.0437 0.5923 0.5923 0.1174
0.1570 0.2281 0.2281 0.4323 0.5134 0.5134 0.7382 0.7382 0.7475 0.7475
0.6764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9305.00221030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83315381
PAW double counting = 7483.06206287 -7463.03674081
entropy T*S EENTRO = 0.01297055
eigenvalues EBANDS = -1050.15764146
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46592227 eV
energy without entropy = -197.47889283 energy(sigma->0) = -197.47024579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2927935E-03 (-0.1407878E-05)
number of electron 87.9999993 magnetization
augmentation part 3.6175913 magnetization
Broyden mixing:
rms(total) = 0.18691E-01 rms(broyden)= 0.18691E-01
rms(prec ) = 0.22009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
17.3071 6.9290 4.6856 4.6856 3.9309 2.8200 2.0429 2.0429 0.7613 0.7613
1.3709 1.3709 1.7186 1.7186 1.4333 1.4333 1.4150 0.7819 0.7819 0.9890
0.9890 0.9853 0.9853 0.6002 0.6002 0.7558 0.7558 0.1155 0.1155 0.1520
0.2717 0.2717 0.2250 0.9691 0.5122 0.5122 0.7820 0.7820 0.4689 0.7519
0.7519 0.6777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.93752578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83279144
PAW double counting = 7482.74420752 -7462.71927346
entropy T*S EENTRO = 0.01273774
eigenvalues EBANDS = -1050.22163557
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46621506 eV
energy without entropy = -197.47895280 energy(sigma->0) = -197.47046098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5584372E-03 (-0.7144814E-05)
number of electron 87.9999993 magnetization
augmentation part 3.6175780 magnetization
Broyden mixing:
rms(total) = 0.19037E-01 rms(broyden)= 0.19037E-01
rms(prec ) = 0.22560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
7.7196 7.7196 6.8819 4.0521 3.9868 2.6914 1.1225 1.8344 1.8344 2.0072
2.0072 1.7771 0.4791 1.3514 1.3514 1.4572 1.4572 0.7173 0.7173 0.9817
0.9817 1.1682 0.5273 0.5273 1.0260 1.0260 0.1408 0.1408 0.7985 0.7985
0.1509 0.2009 0.3778 0.3778 0.5548 0.5548 0.8084 0.8084 0.5190 0.5190
0.7837 0.7837 0.6930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.80464003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83204901
PAW double counting = 7482.19800337 -7462.17332257
entropy T*S EENTRO = 0.01234445
eigenvalues EBANDS = -1050.35369080
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46677350 eV
energy without entropy = -197.47911795 energy(sigma->0) = -197.47088832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7231035E-03 (-0.1381871E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6175527 magnetization
Broyden mixing:
rms(total) = 0.20019E-01 rms(broyden)= 0.20019E-01
rms(prec ) = 0.23885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
9.0861 6.6306 6.6306 6.8400 4.1260 1.9969 1.9969 2.1926 2.1926 2.0941
2.0941 0.7183 0.7183 1.3542 1.3542 1.4719 1.4719 0.9925 0.9925 0.7092
0.7092 0.5865 0.5865 1.1291 1.0151 1.0151 0.0991 0.0991 0.8374 0.8374
0.1920 0.1920 0.1985 0.6871 0.6871 0.5837 0.5837 0.4488 0.4488 0.5141
0.5141 0.7689 0.7689 0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.64080914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83121045
PAW double counting = 7481.50710530 -7461.48275433
entropy T*S EENTRO = 0.01202462
eigenvalues EBANDS = -1050.51675656
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46749660 eV
energy without entropy = -197.47952122 energy(sigma->0) = -197.47150481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4812433E-03 (-0.8463699E-05)
number of electron 87.9999993 magnetization
augmentation part 3.6175638 magnetization
Broyden mixing:
rms(total) = 0.20939E-01 rms(broyden)= 0.20939E-01
rms(prec ) = 0.25058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
8.0490 8.0490 2.7983 2.1290 2.1290 2.4685 2.4685 1.7044 1.7044 0.7112
1.7523 1.7523 0.9279 0.9279 1.2846 1.2846 1.3501 1.3501 0.7196 0.7196
0.9053 0.9053 0.9428 0.9428 0.0187 0.1318 0.1318 0.1911 0.2758 0.2758
0.6096 0.6096 0.8056 0.8056 0.3648 0.5403 0.5403 0.7876 0.7069 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.53546204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83061745
PAW double counting = 7480.84659368 -7460.82257072
entropy T*S EENTRO = 0.01189402
eigenvalues EBANDS = -1050.62153330
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46797785 eV
energy without entropy = -197.47987186 energy(sigma->0) = -197.47194252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9263956E-03 (-0.1051689E-04)
number of electron 87.9999993 magnetization
augmentation part 3.6174927 magnetization
Broyden mixing:
rms(total) = 0.21999E-01 rms(broyden)= 0.21999E-01
rms(prec ) = 0.26551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
8.5757 8.5757 2.8046 2.1051 2.1051 2.4833 2.4833 1.7262 1.7262 1.8332
1.8332 0.9479 0.9479 1.2269 1.2269 1.3329 1.3329 0.3564 0.3564 0.6607
0.6607 0.9216 0.9216 0.9085 0.9085 0.0289 0.8498 0.7963 0.7963 0.6083
0.6083 0.1095 0.1095 0.1919 0.2973 0.2973 0.3661 0.5580 0.5580 0.6427
0.6954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.34089167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.82972107
PAW double counting = 7479.21198765 -7459.18996573
entropy T*S EENTRO = 0.01174158
eigenvalues EBANDS = -1050.81398021
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46890424 eV
energy without entropy = -197.48064582 energy(sigma->0) = -197.47281810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5377107E-05 (-0.4242696E-05)
number of electron 87.9999993 magnetization
augmentation part 3.6174927 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6335.79499698
-Hartree energ DENC = -9304.34234101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.82973229
PAW double counting = 7479.20604699 -7459.18403504
entropy T*S EENTRO = 0.01174241
eigenvalues EBANDS = -1050.81252757
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.46889887 eV
energy without entropy = -197.48064128 energy(sigma->0) = -197.47281300
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -72.3169 2 -43.1164 3 -43.0482 4 -42.9632 5 -41.6225
6 -41.8103 7 -41.6501 8 -41.5328 9 -41.6099 10 -41.5647
11 -41.4420 12 -41.4403 13 -41.2973 14 -41.5396 15 -41.5218
16 -41.5811 17 -41.5347 18 -41.4867 19 -41.3528 20 -41.4603
21 -41.5301 22 -41.5385 23 -41.5061 24 -41.4542 25 -57.4650
26 -59.4097 27 -59.3078 28 -59.0943 29 -59.2529 30 -57.8249
31 -57.6200 32 -93.0734 33 -93.5771 34 -80.0249 35 -80.0076
36 -79.8656 37 -79.9086
E-fermi : -5.3246 XC(G=0): -0.9627 alpha+bet : -0.4895
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9679 2.00000
2 -24.8634 2.00000
3 -24.4898 2.00000
4 -24.3797 2.00000
5 -20.8719 2.00000
6 -17.4320 2.00000
7 -16.9313 2.00000
8 -16.5570 2.00000
9 -16.4046 2.00000
10 -16.3830 2.00000
11 -16.1579 2.00000
12 -15.9899 2.00000
13 -12.7145 2.00000
14 -12.2970 2.00000
15 -11.5714 2.00000
16 -11.3887 2.00000
17 -11.2769 2.00000
18 -11.0857 2.00000
19 -10.8002 2.00000
20 -10.6637 2.00000
21 -10.6136 2.00000
22 -10.5335 2.00000
23 -10.3897 2.00000
24 -10.2448 2.00000
25 -10.1831 2.00000
26 -10.0535 2.00000
27 -9.8556 2.00000
28 -9.3232 2.00000
29 -9.2246 2.00000
30 -8.9996 2.00000
31 -8.9495 2.00000
32 -8.8076 2.00000
33 -8.5399 2.00000
34 -7.7318 2.00000
35 -7.3964 2.00000
36 -7.2646 2.00000
37 -7.0945 2.00000
38 -6.7078 2.00000
39 -6.4301 2.00000
40 -6.2728 2.00000
41 -6.1321 2.00000
42 -6.0336 2.00001
43 -5.9050 2.00032
44 -5.4928 1.99967
45 -0.6206 -0.00000
46 -0.1802 -0.00000
47 0.0186 0.00000
48 0.1311 0.00000
49 0.1933 0.00000
50 0.3205 0.00000
51 0.3963 0.00000
52 0.5121 0.00000
53 0.6472 0.00000
54 0.6730 0.00000
55 0.7134 0.00000
56 0.7881 0.00000
57 0.8127 0.00000
58 0.8454 0.00000
59 0.9133 0.00000
60 0.9904 0.00000
61 1.0173 0.00000
62 1.0519 0.00000
63 1.1011 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.783 16.548 0.001 0.001 0.005 0.002 0.004 0.019
16.548 19.869 0.001 0.002 0.007 0.003 0.005 0.024
0.001 0.001 -7.143 0.000 0.008 -9.863 0.000 0.013
0.001 0.002 0.000 -7.142 0.017 0.000 -9.862 0.026
0.005 0.007 0.008 0.017 -7.070 0.013 0.026 -9.749
0.002 0.003 -9.863 0.000 0.013 -12.962 0.000 0.019
0.004 0.005 0.000 -9.862 0.026 0.000 -12.961 0.040
0.019 0.024 0.013 0.026 -9.749 0.019 0.040 -12.786
total augmentation occupancy for first ion, spin component: 1
8.319 -3.976 -0.105 -0.251 -1.031 0.031 0.072 0.285
-3.976 1.990 0.087 0.215 0.892 -0.020 -0.045 -0.177
-0.105 0.087 2.490 0.010 -0.021 -0.501 -0.001 0.025
-0.251 0.215 0.010 2.492 -0.063 -0.001 -0.501 0.056
-1.031 0.892 -0.021 -0.063 2.188 0.025 0.056 -0.251
0.031 -0.020 -0.501 -0.001 0.025 0.102 0.001 -0.006
0.072 -0.045 -0.001 -0.501 0.056 0.001 0.102 -0.015
0.285 -0.177 0.025 0.056 -0.251 -0.006 -0.015 0.035
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.46909 6.46909 6.46909
Ewald 1971.91100 2239.97232 2123.90884 1267.67699 534.46752 464.12288
Hartree 2872.61167 3348.19988 3087.00490 1094.02615 416.98772 429.59460
E(xc) -344.91104 -345.33662 -344.93788 0.36745 0.29789 0.04542
Local -5748.78432 -6496.39253 -6094.06076 -2351.33840 -937.23373 -898.76503
n-local -135.94937 -139.30793 -135.78937 2.18060 0.82243 2.12728
augment 17.54609 18.86960 17.33724 -0.83798 -0.66362 -0.50229
Kinetic 1358.42236 1361.03050 1336.49241 -8.45327 -12.71289 2.88692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6845288 -6.4957009 -3.5755364 3.6215375 1.9653100 -0.4902317
in kB -0.9557980 -2.3127255 -1.2730319 1.2894101 0.6997278 -0.1745418
external PRESSURE = -1.5138518 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.135E+03 -.155E+03 -.205E+02 0.161E+03 0.157E+03 0.264E+02 -.251E+02 -.224E+01 -.597E+01 0.403E+00 0.104E+00 0.713E-01
-.155E+02 0.262E+02 0.197E+02 0.141E+02 -.341E+02 -.219E+02 0.129E+01 0.714E+01 0.214E+01 0.502E-01 0.178E+00 0.450E-01
0.233E+02 -.481E+02 -.654E+02 -.277E+02 0.502E+02 0.721E+02 0.388E+01 -.200E+01 -.609E+01 0.111E+00 -.310E-01 -.134E+00
-.325E+00 -.679E+02 0.580E+02 -.143E+01 0.730E+02 -.643E+02 0.152E+01 -.445E+01 0.575E+01 0.569E-01 -.924E-01 0.133E+00
-.530E+02 0.217E+02 -.729E+02 0.564E+02 -.243E+02 0.761E+02 -.357E+01 0.254E+01 -.340E+01 0.266E-01 0.168E-01 0.192E-01
-.409E+02 -.630E+02 -.217E+02 0.435E+02 0.675E+02 0.198E+02 -.263E+01 -.447E+01 0.204E+01 0.336E-01 0.702E-01 -.213E-01
0.386E+02 -.336E+02 -.721E+02 -.430E+02 0.354E+02 0.753E+02 0.434E+01 -.173E+01 -.314E+01 0.746E-02 0.353E-01 0.185E-01
-.801E+02 0.349E+02 0.304E+02 0.840E+02 -.380E+02 -.330E+02 -.401E+01 0.303E+01 0.248E+01 0.215E-01 0.115E-01 -.422E-02
-.508E+02 -.581E+02 0.286E+02 0.514E+02 0.636E+02 -.306E+02 -.445E+00 -.528E+01 0.200E+01 0.330E-02 0.637E-01 0.576E-02
-.602E+02 0.320E+01 -.615E+02 0.613E+02 -.327E+01 0.669E+02 -.132E+01 0.681E-01 -.536E+01 0.193E-01 0.304E-01 0.812E-02
0.607E+02 -.448E+02 -.588E+02 -.638E+02 0.486E+02 0.614E+02 0.314E+01 -.384E+01 -.264E+01 -.194E-01 0.191E-01 0.269E-01
0.526E+02 0.592E+02 -.453E+02 -.551E+02 -.641E+02 0.458E+02 0.250E+01 0.493E+01 -.516E+00 -.176E-01 -.211E-01 0.232E-01
-.185E+02 0.110E+02 -.693E+02 0.236E+02 -.113E+02 0.718E+02 -.502E+01 0.268E+00 -.257E+01 0.197E-02 -.220E-02 0.306E-01
0.414E+02 0.768E+02 0.199E+02 -.425E+02 -.822E+02 -.209E+02 0.108E+01 0.545E+01 0.101E+01 -.116E-01 -.177E-01 -.658E-02
0.772E+02 0.151E+01 -.382E+02 -.804E+02 0.195E+00 0.424E+02 0.323E+01 -.171E+01 -.419E+01 -.237E-01 -.994E-02 -.632E-03
0.544E+02 -.135E+02 0.648E+02 -.558E+02 0.164E+02 -.693E+02 0.136E+01 -.289E+01 0.451E+01 -.152E-01 -.295E-02 -.167E-01
-.658E+01 -.688E+02 -.989E+01 0.874E+01 0.728E+02 0.124E+02 -.203E+01 -.442E+01 -.230E+01 0.643E-01 0.584E-01 0.670E-02
-.474E+01 -.418E+02 0.739E+02 0.521E+01 0.427E+02 -.791E+02 -.296E+00 -.146E+01 0.510E+01 0.261E-01 0.342E-01 0.162E-01
0.580E+02 -.496E+02 -.225E+01 -.632E+02 0.498E+02 0.348E+01 0.514E+01 -.857E+00 -.115E+01 0.357E-01 0.430E-01 -.726E-02
0.538E+02 -.615E+02 0.282E+02 -.574E+02 0.659E+02 -.276E+02 0.339E+01 -.431E+01 -.638E+00 -.453E-03 0.191E-01 -.187E-01
-.387E+02 -.289E+02 0.590E+02 0.437E+02 0.309E+02 -.606E+02 -.481E+01 -.198E+01 0.163E+01 0.121E-01 0.160E-01 -.157E-01
0.284E+02 0.227E+02 0.782E+02 -.303E+02 -.260E+02 -.824E+02 0.187E+01 0.312E+01 0.408E+01 0.523E-03 0.435E-02 -.203E-01
-.394E+02 0.530E+02 0.639E+02 0.418E+02 -.550E+02 -.681E+02 -.238E+01 0.223E+01 0.417E+01 0.135E-01 -.953E-02 -.177E-01
-.164E+02 0.792E+02 -.383E+02 0.167E+02 -.827E+02 0.420E+02 -.293E+00 0.382E+01 -.364E+01 0.130E-01 -.244E-01 -.293E-03
-.591E+02 0.131E+03 0.538E+02 0.579E+02 -.129E+03 -.534E+02 0.126E+01 -.233E+01 -.387E+00 0.758E-01 -.336E-01 -.523E-01
-.758E+02 -.927E+02 -.230E+03 0.776E+02 0.962E+02 0.235E+03 -.198E+01 -.356E+01 -.485E+01 0.124E+00 0.196E+00 0.704E-01
-.258E+03 -.189E+02 -.850E+00 0.264E+03 0.213E+02 0.210E+01 -.595E+01 -.233E+01 -.136E+01 0.111E+00 0.158E+00 0.337E-02
0.130E+03 0.188E+02 -.225E+03 -.130E+03 -.203E+02 0.231E+03 0.214E+00 0.153E+01 -.632E+01 -.630E-01 -.284E-02 0.149E+00
0.230E+03 0.103E+03 0.651E+02 -.236E+03 -.104E+03 -.664E+02 0.609E+01 0.933E+00 0.129E+01 -.868E-01 -.562E-01 -.470E-01
0.104E+02 -.127E+03 0.712E+02 -.948E+01 0.124E+03 -.702E+02 -.973E+00 0.270E+01 -.746E+00 0.142E+00 0.221E+00 0.128E-02
0.544E+02 -.560E+02 0.174E+03 -.543E+02 0.547E+02 -.171E+03 -.135E+00 0.122E+01 -.262E+01 0.201E-01 0.559E-01 -.101E+00
0.648E+01 0.216E+02 0.945E+02 -.442E+01 -.212E+02 -.956E+02 -.215E+01 -.300E+00 0.127E+01 0.459E-01 -.154E-01 -.102E+00
-.129E+02 -.311E+02 0.739E+02 0.121E+02 0.281E+02 -.729E+02 0.539E+00 0.287E+01 -.842E+00 0.436E-01 0.147E+00 -.939E-01
0.108E+01 0.112E+03 -.191E+03 -.173E+02 -.141E+03 0.194E+03 0.160E+02 0.285E+02 -.311E+01 0.108E+00 0.109E+00 0.348E-01
-.174E+03 0.145E+03 0.139E+03 0.168E+03 -.172E+03 -.154E+03 0.641E+01 0.266E+02 0.154E+02 0.110E+00 0.115E+00 -.294E-01
0.218E+03 -.175E+03 -.842E+01 -.228E+03 0.204E+03 -.629E+01 0.969E+01 -.292E+02 0.147E+02 -.143E-01 0.113E+00 0.489E-02
0.134E+02 0.269E+03 0.372E+02 0.100E+02 -.294E+03 -.298E+02 -.234E+02 0.252E+02 -.733E+01 -.209E-01 -.137E+00 -.706E-01
-----------------------------------------------------------------------------------------------
0.122E+02 -.441E+02 0.173E+01 0.995E-13 0.568E-13 -.426E-13 -.136E+02 0.428E+02 -.160E+01 0.141E+01 0.136E+01 -.924E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.21987 11.61909 8.07991 1.218635 0.350246 0.044618
9.01702 10.67777 7.79987 -0.088467 -0.625102 -0.019581
8.67095 11.87679 8.88106 -0.480089 0.129858 0.533464
8.98431 12.21573 7.30312 -0.179118 0.501240 -0.426884
8.61708 8.00084 10.99101 -0.059252 -0.114744 -0.165691
8.41868 9.39317 9.90001 0.021973 0.128927 0.044256
7.05769 8.85750 10.93202 -0.030687 0.118139 0.070873
11.18529 7.25021 7.10396 -0.181698 -0.062540 -0.110958
10.48068 8.87707 7.21614 0.209808 0.228142 0.061532
10.64673 7.83987 8.67553 -0.284649 0.034624 0.021165
3.41539 7.93950 9.73931 -0.003707 -0.000944 -0.029006
3.53341 6.20667 9.31846 -0.017461 -0.019319 -0.004413
5.01289 7.13127 9.72679 -0.004365 0.008968 -0.059516
2.48161 3.96923 6.08466 -0.024322 0.009646 0.000552
2.05590 5.37149 7.11650 -0.028485 -0.008334 -0.008301
2.43012 5.61513 5.38277 -0.043197 -0.015945 -0.019270
7.33640 10.42155 7.53075 0.194717 -0.328399 0.244799
6.96244 9.81759 5.97762 0.207708 -0.562296 -0.098942
5.81881 9.69712 7.28442 0.029999 -0.626939 0.073528
4.00702 8.44858 5.22270 -0.172957 0.152434 -0.007793
5.65199 7.98883 4.77976 0.136718 0.042034 -0.030145
4.30352 6.96795 4.28814 -0.107951 -0.113479 -0.194327
7.10059 5.79945 6.18795 0.009305 0.196186 -0.054783
6.67121 5.45960 7.84490 0.060779 0.267640 0.095176
6.61317 6.24732 7.07070 0.052563 0.068882 -0.055300
7.90493 8.51521 10.32031 -0.016119 0.140761 0.031966
10.40373 7.85138 7.59733 0.086847 0.151733 -0.107745
4.03151 7.18641 9.22531 -0.021955 -0.022219 0.071321
2.69237 5.03051 6.28222 -0.049826 -0.025158 -0.020888
6.88784 9.54262 7.04377 0.063504 -0.353563 0.212126
4.68046 7.59758 5.09835 -0.040639 -0.043973 0.076576
4.84605 6.61956 6.68066 -0.052641 0.107727 0.038543
7.56568 7.76225 7.65820 -0.122860 0.096616 0.026540
7.42090 7.64680 9.31176 -0.148257 0.095144 0.036654
9.12610 7.31956 7.28838 -0.036019 0.208036 -0.272044
4.16286 7.57870 7.85876 -0.092314 -0.003867 0.000333
4.07177 5.15553 6.60380 -0.005522 -0.110160 0.001564
-----------------------------------------------------------------------------------
total drift: -0.033713 -0.002318 0.029481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -197.4688988666 eV
energy without entropy= -197.4806412798 energy(sigma->0) = -197.47281300
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.974 2.230 0.021 3.226
2 0.168 0.004 0.000 0.173
3 0.167 0.004 0.000 0.171
4 0.167 0.004 0.000 0.171
5 0.166 0.002 0.000 0.168
6 0.168 0.002 0.000 0.170
7 0.168 0.002 0.000 0.170
8 0.167 0.002 0.000 0.169
9 0.168 0.002 0.000 0.170
10 0.166 0.002 0.000 0.168
11 0.167 0.002 0.000 0.169
12 0.167 0.002 0.000 0.169
13 0.165 0.002 0.000 0.168
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.167 0.002 0.000 0.169
17 0.162 0.002 0.000 0.164
18 0.161 0.002 0.000 0.163
19 0.159 0.002 0.000 0.162
20 0.163 0.002 0.000 0.165
21 0.163 0.002 0.000 0.165
22 0.163 0.002 0.000 0.165
23 0.159 0.002 0.000 0.161
24 0.158 0.002 0.000 0.160
25 0.670 1.496 0.013 2.180
26 0.666 1.453 0.042 2.160
27 0.665 1.452 0.041 2.159
28 0.666 1.451 0.040 2.158
29 0.667 1.451 0.041 2.159
30 0.668 1.470 0.017 2.155
31 0.672 1.517 0.017 2.207
32 0.678 0.976 0.331 1.984
33 0.665 0.913 0.304 1.881
34 1.239 2.943 0.012 4.193
35 1.237 2.939 0.012 4.188
36 1.241 2.932 0.012 4.186
37 1.242 2.933 0.013 4.187
--------------------------------------------------
tot 15.74 26.21 0.92 42.87
total amount of memory used by VASP MPI-rank0 283372. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4170. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 260.523
User time (sec): 231.177
System time (sec): 29.347
Elapsed time (sec): 264.109
Maximum memory used (kb): 914896.
Average memory used (kb): N/A
Minor page faults: 415950
Major page faults: 0
Voluntary context switches: 10908