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 2026.01.04 17:58:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NUPDOWN = 2
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0 0.005 0.008 0.006 1.297 22*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.381 0.477 0.506- 6 1.49 4 1.63 3 1.65 2 1.65
2 0.389 0.545 0.387- 22 1.43 1 1.65
3 0.392 0.558 0.616- 24 1.43 1 1.65
4 0.470 0.391 0.518- 26 1.43 1 1.63
5 0.734 0.665 0.418-
6 0.285 0.420 0.509- 1 1.49
7 0.310 0.491 0.251- 22 1.11
8 0.244 0.570 0.350- 22 1.11
9 0.279 0.683 0.180- 23 1.10
10 0.404 0.663 0.199- 23 1.10
11 0.337 0.742 0.298- 23 1.10
12 0.330 0.711 0.580- 24 1.11
13 0.252 0.611 0.643- 24 1.11
14 0.301 0.759 0.779- 25 1.10
15 0.424 0.724 0.758- 25 1.10
16 0.345 0.626 0.821- 25 1.10
17 0.474 0.243 0.428- 26 1.11
18 0.494 0.365 0.348- 26 1.10
19 0.650 0.265 0.378- 27 1.14
20 0.637 0.288 0.528- 27 1.15
21 0.653 0.414 0.437- 27 1.17
22 0.314 0.564 0.308- 7 1.11 8 1.11 2 1.43 23 1.52
23 0.335 0.669 0.243- 10 1.10 11 1.10 9 1.10 22 1.52
24 0.326 0.645 0.643- 12 1.11 13 1.11 3 1.43 25 1.52
25 0.350 0.691 0.757- 15 1.10 16 1.10 14 1.10 24 1.52
26 0.509 0.325 0.429- 18 1.10 17 1.11 4 1.43 27 1.56
27 0.620 0.325 0.443- 19 1.14 20 1.15 21 1.17 26 1.56
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.1666666667
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 14.0000000000, 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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2016.0000
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.380503890 0.476727880 0.506107130
0.388781240 0.545225050 0.387272750
0.392432540 0.557980710 0.615797790
0.470238910 0.390533500 0.517748170
0.734377110 0.664896620 0.417654610
0.285337110 0.420408780 0.509030660
0.310321500 0.491454090 0.250722680
0.244177790 0.569666220 0.350246840
0.278536940 0.683236440 0.179719680
0.403679010 0.662873610 0.199484830
0.337034630 0.742066180 0.298103870
0.330110930 0.711033360 0.579742870
0.252297200 0.611409570 0.642854100
0.300866680 0.758722400 0.779330020
0.423598870 0.724392000 0.758176260
0.345335220 0.625775340 0.821466010
0.473705720 0.242724510 0.428419710
0.494205630 0.364841330 0.347590900
0.650258950 0.265207580 0.377890870
0.637425780 0.287699490 0.528026210
0.652752220 0.414355720 0.436847440
0.314023510 0.563648350 0.307722500
0.334570250 0.669268650 0.242527780
0.326129290 0.644544220 0.643430380
0.350474920 0.691052230 0.757460530
0.509065310 0.325490290 0.428680660
0.619775190 0.325309890 0.442626120
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.071428571 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.071428571 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 51
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 252000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 70 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 140 NGYF= 120 NGZF= 120
support grid NGXF= 140 NGYF= 120 NGZF= 120
ions per type = 1 4 16 6
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 22.83 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.448E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 total number of electrons
NUPDOWN= 2.0000 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 = 0.49E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.67 503.88
Fermi-wavevector in a.u.,A,eV,Ry = 0.528950 0.999570 3.806742 0.279788
Thomas-Fermi vector in A = 1.550819
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 17
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 : 2016.00
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.38050389 0.47672788 0.50610713
0.38878124 0.54522505 0.38727275
0.39243254 0.55798071 0.61579779
0.47023891 0.39053350 0.51774817
0.73437711 0.66489662 0.41765461
0.28533711 0.42040878 0.50903066
0.31032150 0.49145409 0.25072268
0.24417779 0.56966622 0.35024684
0.27853694 0.68323644 0.17971968
0.40367901 0.66287361 0.19948483
0.33703463 0.74206618 0.29810387
0.33011093 0.71103336 0.57974287
0.25229720 0.61140957 0.64285410
0.30086668 0.75872240 0.77933002
0.42359887 0.72439200 0.75817626
0.34533522 0.62577534 0.82146601
0.47370572 0.24272451 0.42841971
0.49420563 0.36484133 0.34759090
0.65025895 0.26520758 0.37789087
0.63742578 0.28769949 0.52802621
0.65275222 0.41435572 0.43684744
0.31402351 0.56364835 0.30772250
0.33457025 0.66926865 0.24252778
0.32612929 0.64454422 0.64343038
0.35047492 0.69105223 0.75746053
0.50906531 0.32549029 0.42868066
0.61977519 0.32530989 0.44262612
position of ions in cartesian coordinates (Angst):
5.32705446 5.72073456 6.07328556
5.44293736 6.54270060 4.64727300
5.49405556 6.69576852 7.38957348
6.58334474 4.68640200 6.21297804
10.28127954 7.97875944 5.01185532
3.99471954 5.04490536 6.10836792
4.34450100 5.89744908 3.00867216
3.41848906 6.83599464 4.20296208
3.89951716 8.19883728 2.15663616
5.65150614 7.95448332 2.39381796
4.71848482 8.90479416 3.57724644
4.62155302 8.53240032 6.95691444
3.53216080 7.33691484 7.71424920
4.21213352 9.10466880 9.35196024
5.93038418 8.69270400 9.09811512
4.83469308 7.50930408 9.85759212
6.63188008 2.91269412 5.14103652
6.91887882 4.37809596 4.17109080
9.10362530 3.18249096 4.53469044
8.92396092 3.45239388 6.33631452
9.13853108 4.97226864 5.24216928
4.39632914 6.76378020 3.69267000
4.68398350 8.03122380 2.91033336
4.56581006 7.73453064 7.72116456
4.90664888 8.29262676 9.08952636
7.12691434 3.90588348 5.14416792
8.67685266 3.90371868 5.31151344
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 36605
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 36632
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 36632
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 36600
maximum and minimum number of plane-waves per node : 36632 36600
maximum number of plane-waves: 36632
maximum index in each direction:
IXMAX= 22 IYMAX= 19 IZMAX= 19
IXMIN= -22 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 222758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2268. kBytes
fftplans : 24078. kBytes
grid : 86169. kBytes
one-center: 165. kBytes
wavefun : 80078. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 39 NGZ = 39
(NGX =140 NGY =120 NGZ =120)
gives a total of 68445 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization 1.3160000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 1348 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.140
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1014
total energy-change (2. order) : 0.4702913E+03 (-0.1855206E+04)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -4931.38049006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.13603625
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.00828411
eigenvalues EBANDS = -466.64989383
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 470.29130614 eV
energy without entropy = 470.29959025 energy(sigma->0) = 470.29406751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1329
total energy-change (2. order) :-0.4697508E+03 (-0.4465854E+03)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -4931.38049006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.13603625
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = 0.00034571
eigenvalues EBANDS = -936.40931050
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.54051929 eV
energy without entropy = 0.54017358 energy(sigma->0) = 0.54040406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) :-0.1485154E+03 (-0.1476675E+03)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -4931.38049006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.13603625
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.02614056
eigenvalues EBANDS = -1084.89818928
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.97484577 eV
energy without entropy = -147.94870520 energy(sigma->0) = -147.96613225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.9141425E+01 (-0.9083951E+01)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -4931.38049006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.13603625
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05708715
eigenvalues EBANDS = -1094.00866739
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.11627046 eV
energy without entropy = -157.05918331 energy(sigma->0) = -157.09724141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.2306237E+00 (-0.2303630E+00)
number of electron 68.0000141 magnetization 1.4994790
augmentation part 3.6386450 magnetization -0.0737785
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22199E+01
rms(prec ) = 0.25800E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -4931.38049006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.13603625
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05706354
eigenvalues EBANDS = -1094.23931470
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.34689416 eV
energy without entropy = -157.28983062 energy(sigma->0) = -157.32787298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1287676E+02 (-0.2803757E+01)
number of electron 68.0000124 magnetization 1.6746654
augmentation part 3.2719093 magnetization 0.1301354
Broyden mixing:
rms(total) = 0.11385E+01 rms(broyden)= 0.11373E+01
rms(prec ) = 0.12656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5062.92345818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.58199653
PAW double counting = 3314.04429191 -3308.55030020
entropy T*S EENTRO = -0.05352029
eigenvalues EBANDS = -956.91475141
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.47013667 eV
energy without entropy = -144.41661638 energy(sigma->0) = -144.45229657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1101
total energy-change (2. order) : 0.1174458E+01 (-0.5038518E+00)
number of electron 68.0000114 magnetization 1.8097169
augmentation part 3.1838209 magnetization 0.2429155
Broyden mixing:
rms(total) = 0.65462E+00 rms(broyden)= 0.64962E+00
rms(prec ) = 0.71373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
1.1196 1.5890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5128.58201160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.10756460
PAW double counting = 4598.60616686 -4593.48990610
entropy T*S EENTRO = 0.01413176
eigenvalues EBANDS = -893.29722871
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.29567823 eV
energy without entropy = -143.30980999 energy(sigma->0) = -143.30038881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) : 0.2342587E+00 (-0.1124735E+00)
number of electron 68.0000116 magnetization 1.8809261
augmentation part 3.2096325 magnetization 0.3127885
Broyden mixing:
rms(total) = 0.27809E+00 rms(broyden)= 0.27735E+00
rms(prec ) = 0.31367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
1.8071 0.9864 0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5157.44510853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.71692125
PAW double counting = 5300.32410080 -5295.05077608
entropy T*S EENTRO = 0.01705639
eigenvalues EBANDS = -865.96921834
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.06141954 eV
energy without entropy = -143.07847593 energy(sigma->0) = -143.06710500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.6259291E-01 (-0.2185294E-01)
number of electron 68.0000115 magnetization 1.9288544
augmentation part 3.1886322 magnetization 0.3621336
Broyden mixing:
rms(total) = 0.12478E+00 rms(broyden)= 0.12474E+00
rms(prec ) = 0.15650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
2.2174 1.2732 1.1499 0.6699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5175.08387636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.40325958
PAW double counting = 5532.19683758 -5527.09546927
entropy T*S EENTRO = 0.02363622
eigenvalues EBANDS = -848.91400517
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.12401245 eV
energy without entropy = -143.14764867 energy(sigma->0) = -143.13189119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) :-0.1676589E-01 (-0.6920211E-02)
number of electron 68.0000115 magnetization 1.9493081
augmentation part 3.1797968 magnetization 0.3839564
Broyden mixing:
rms(total) = 0.58073E-01 rms(broyden)= 0.57964E-01
rms(prec ) = 0.94965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.2196 1.4323 1.1114 0.6484 0.6484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5185.37542659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82931349
PAW double counting = 5615.90011752 -5610.73441162
entropy T*S EENTRO = 0.03928775
eigenvalues EBANDS = -839.14526385
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.14077834 eV
energy without entropy = -143.18006609 energy(sigma->0) = -143.15387425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) : 0.8518227E-02 (-0.1269042E-02)
number of electron 68.0000115 magnetization 1.9613591
augmentation part 3.1842795 magnetization 0.3949920
Broyden mixing:
rms(total) = 0.79905E-01 rms(broyden)= 0.79760E-01
rms(prec ) = 0.98657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
2.1081 1.7561 0.8922 0.8922 0.6591 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5189.43082883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.90472490
PAW double counting = 5602.53189584 -5597.36169590
entropy T*S EENTRO = 0.01635010
eigenvalues EBANDS = -835.13831120
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.13226011 eV
energy without entropy = -143.14861021 energy(sigma->0) = -143.13771014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) :-0.1494559E-02 (-0.1377562E-02)
number of electron 68.0000115 magnetization 1.9909511
augmentation part 3.1865028 magnetization 0.4248180
Broyden mixing:
rms(total) = 0.25069E-01 rms(broyden)= 0.24968E-01
rms(prec ) = 0.52452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.0801 2.0801 1.0597 1.0597 0.7611 0.6294 0.4659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5191.43078584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.90636675
PAW double counting = 5589.02904739 -5583.83969296
entropy T*S EENTRO = 0.02669300
eigenvalues EBANDS = -833.17098799
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.13375467 eV
energy without entropy = -143.16044767 energy(sigma->0) = -143.14265234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.5857513E-03 (-0.1643243E-02)
number of electron 68.0000117 magnetization 1.9908451
augmentation part 3.1884984 magnetization 0.4217750
Broyden mixing:
rms(total) = 0.89715E-01 rms(broyden)= 0.89204E-01
rms(prec ) = 0.10360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0290
2.0879 2.0879 1.0628 1.0628 0.7740 0.6352 0.4482 0.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5199.18092285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.06132670
PAW double counting = 5579.42871586 -5574.22898147
entropy T*S EENTRO = 0.00980369
eigenvalues EBANDS = -825.56988732
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.13434042 eV
energy without entropy = -143.14414411 energy(sigma->0) = -143.13760832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) : 0.3634085E-02 (-0.1071344E-03)
number of electron 68.0000117 magnetization 1.9925924
augmentation part 3.1880025 magnetization 0.4235824
Broyden mixing:
rms(total) = 0.89897E-01 rms(broyden)= 0.89836E-01
rms(prec ) = 0.10329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
2.1305 2.1305 1.1300 1.1300 0.7652 0.7652 0.6577 0.4395 0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5199.21936391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.06251848
PAW double counting = 5578.77504832 -5573.57675606
entropy T*S EENTRO = 0.01144974
eigenvalues EBANDS = -825.52920787
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.13070633 eV
energy without entropy = -143.14215608 energy(sigma->0) = -143.13452292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.7071617E-02 (-0.7345196E-03)
number of electron 68.0000116 magnetization 1.9970093
augmentation part 3.1858507 magnetization 0.4286830
Broyden mixing:
rms(total) = 0.32474E-01 rms(broyden)= 0.31551E-01
rms(prec ) = 0.42113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9958
2.1580 2.1580 1.1116 1.1116 0.4488 0.7292 0.7292 0.6615 0.4728 0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5199.96071867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.07058585
PAW double counting = 5571.83061535 -5566.64393696
entropy T*S EENTRO = 0.02011240
eigenvalues EBANDS = -824.78589766
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.12363472 eV
energy without entropy = -143.14374712 energy(sigma->0) = -143.13033885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) :-0.1205869E-01 (-0.5856489E-03)
number of electron 68.0000117 magnetization 1.9983439
augmentation part 3.1860021 magnetization 0.4292153
Broyden mixing:
rms(total) = 0.68415E-01 rms(broyden)= 0.67777E-01
rms(prec ) = 0.79082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
2.2475 2.2475 1.1355 1.1355 0.8606 0.8606 0.6222 0.6222 0.3458 0.4915
0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5201.54045008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.08681773
PAW double counting = 5569.25596528 -5564.06149656
entropy T*S EENTRO = 0.01266376
eigenvalues EBANDS = -823.23479851
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.13569340 eV
energy without entropy = -143.14835717 energy(sigma->0) = -143.13991466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) : 0.7075142E-02 (-0.2213115E-03)
number of electron 68.0000116 magnetization 1.9976207
augmentation part 3.1857437 magnetization 0.4283293
Broyden mixing:
rms(total) = 0.66189E-01 rms(broyden)= 0.65927E-01
rms(prec ) = 0.79912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
2.2441 2.2441 1.1395 1.1395 0.8598 0.8598 0.6188 0.6188 0.3470 0.4858
0.3491 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5201.88322802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.09702732
PAW double counting = 5567.16420016 -5561.96962904
entropy T*S EENTRO = 0.00923594
eigenvalues EBANDS = -822.89182959
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.12861826 eV
energy without entropy = -143.13785420 energy(sigma->0) = -143.13169691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5723956E-02 (-0.3393684E-03)
number of electron 68.0000116 magnetization 2.0008411
augmentation part 3.1835364 magnetization 0.4327383
Broyden mixing:
rms(total) = 0.30495E-01 rms(broyden)= 0.29551E-01
rms(prec ) = 0.38086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
2.2416 2.2416 1.1383 1.1383 0.8539 0.8539 0.6176 0.6176 0.3444 0.4754
0.3563 0.2199 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5202.08556742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.08777230
PAW double counting = 5569.84991954 -5564.65419960
entropy T*S EENTRO = 0.02638981
eigenvalues EBANDS = -822.70426182
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.13434222 eV
energy without entropy = -143.16073203 energy(sigma->0) = -143.14313882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.8535371E-02 (-0.6352420E-03)
number of electron 68.0000116 magnetization 2.0008115
augmentation part 3.1831068 magnetization 0.4327154
Broyden mixing:
rms(total) = 0.33776E-01 rms(broyden)= 0.33467E-01
rms(prec ) = 0.40109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.1789 2.2746 2.2746 1.1624 1.1624 0.9948 0.9948 0.7268 0.7268 0.5750
0.5750 0.3328 0.4357 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5204.07578662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.11328319
PAW double counting = 5571.74046073 -5566.53911422
entropy T*S EENTRO = 0.02732714
eigenvalues EBANDS = -820.75465277
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.14287759 eV
energy without entropy = -143.17020473 energy(sigma->0) = -143.15198664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) : 0.4266460E-05 (-0.3442432E-04)
number of electron 68.0000116 magnetization 2.0040509
augmentation part 3.1827953 magnetization 0.4358948
Broyden mixing:
rms(total) = 0.32490E-01 rms(broyden)= 0.32461E-01
rms(prec ) = 0.38746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
3.0474 2.3271 2.3271 1.3180 1.3180 1.1038 1.1038 0.4374 0.3774 0.7186
0.7186 0.7013 0.6284 0.4986 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5204.17762471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.11427408
PAW double counting = 5571.49033946 -5566.28929375
entropy T*S EENTRO = 0.02692026
eigenvalues EBANDS = -820.65309364
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.14287332 eV
energy without entropy = -143.16979359 energy(sigma->0) = -143.15184674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.7244152E-02 (-0.8902337E-03)
number of electron 68.0000115 magnetization 2.0081879
augmentation part 3.1809439 magnetization 0.4400466
Broyden mixing:
rms(total) = 0.29946E-01 rms(broyden)= 0.29615E-01
rms(prec ) = 0.36323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
3.8861 2.6231 2.6231 1.5505 1.5505 1.0721 1.0721 0.4376 0.3772 0.7250
0.7250 0.6932 0.6932 0.6291 0.5054 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5204.80377782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14676526
PAW double counting = 5573.96886694 -5568.76767789
entropy T*S EENTRO = 0.02735143
eigenvalues EBANDS = -820.05276206
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.13562917 eV
energy without entropy = -143.16298060 energy(sigma->0) = -143.14474632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.3832968E-03 (-0.9921366E-03)
number of electron 68.0000115 magnetization 2.0082297
augmentation part 3.1795107 magnetization 0.4399377
Broyden mixing:
rms(total) = 0.33637E-01 rms(broyden)= 0.33117E-01
rms(prec ) = 0.39762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
3.9554 3.4031 2.7300 1.7670 1.1824 1.1824 1.2060 0.4375 0.3772 0.9098
0.9098 0.6897 0.6897 0.6329 0.5735 0.5735 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5206.61892186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.17755039
PAW double counting = 5570.66972846 -5565.46857207
entropy T*S EENTRO = 0.02919575
eigenvalues EBANDS = -818.26983151
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.13524587 eV
energy without entropy = -143.16444162 energy(sigma->0) = -143.14497779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.5444794E-02 (-0.2966293E-03)
number of electron 68.0000115 magnetization 2.0065886
augmentation part 3.1811288 magnetization 0.4380990
Broyden mixing:
rms(total) = 0.14910E-01 rms(broyden)= 0.14442E-01
rms(prec ) = 0.17509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
4.0294 4.1695 2.5004 1.9393 1.2407 1.2407 1.2456 0.4375 0.3772 1.0556
0.8701 0.8701 0.6710 0.6710 0.6655 0.6144 0.5295 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5208.11561482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.18084529
PAW double counting = 5566.06462099 -5560.86363450
entropy T*S EENTRO = 0.02456479
eigenvalues EBANDS = -816.77707739
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.14069067 eV
energy without entropy = -143.16525546 energy(sigma->0) = -143.14887893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) :-0.4588783E-02 (-0.2564614E-03)
number of electron 68.0000115 magnetization 2.0030996
augmentation part 3.1819455 magnetization 0.4345304
Broyden mixing:
rms(total) = 0.90122E-02 rms(broyden)= 0.84138E-02
rms(prec ) = 0.10692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
4.2528 4.4516 2.3016 2.3016 1.5465 1.3314 1.3314 0.4375 0.3772 0.9656
0.9656 0.9717 0.8809 0.6279 0.6279 0.6383 0.5584 0.5584 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5208.68537169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.18006126
PAW double counting = 5566.93244672 -5561.73225911
entropy T*S EENTRO = 0.02304101
eigenvalues EBANDS = -816.20880262
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.14527945 eV
energy without entropy = -143.16832046 energy(sigma->0) = -143.15295979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4359552E-02 (-0.3867227E-03)
number of electron 68.0000115 magnetization 2.0014584
augmentation part 3.1826179 magnetization 0.4329580
Broyden mixing:
rms(total) = 0.85128E-02 rms(broyden)= 0.76800E-02
rms(prec ) = 0.91003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
4.4011 4.6305 2.3392 2.3392 1.3461 1.3461 1.4337 1.4337 0.4375 0.3772
0.9549 0.8577 0.8577 0.3324 0.6425 0.6425 0.5321 0.6527 0.6123 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5208.98431448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.16875656
PAW double counting = 5567.44313289 -5562.24285041
entropy T*S EENTRO = 0.02224936
eigenvalues EBANDS = -815.90221791
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.14963900 eV
energy without entropy = -143.17188836 energy(sigma->0) = -143.15705546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.2210212E-02 (-0.2868906E-03)
number of electron 68.0000115 magnetization 1.9999695
augmentation part 3.1821021 magnetization 0.4315288
Broyden mixing:
rms(total) = 0.79537E-02 rms(broyden)= 0.71613E-02
rms(prec ) = 0.80894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
4.6412 4.8120 2.6912 2.0369 1.6442 1.5573 1.5573 0.4375 0.3772 1.1890
1.1890 0.9923 0.9923 0.7973 0.7973 0.6548 0.6548 0.6226 0.5740 0.5458
0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.15029848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.16541094
PAW double counting = 5567.35873044 -5562.15822463
entropy T*S EENTRO = 0.02273070
eigenvalues EBANDS = -815.73580316
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15184922 eV
energy without entropy = -143.17457991 energy(sigma->0) = -143.15942611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.6122401E-03 (-0.9817598E-03)
number of electron 68.0000115 magnetization 1.9998709
augmentation part 3.1818617 magnetization 0.4315154
Broyden mixing:
rms(total) = 0.11136E-01 rms(broyden)= 0.93974E-02
rms(prec ) = 0.10447E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
4.6978 4.6902 2.7629 2.0791 1.7180 1.7180 0.4375 0.3772 1.4538 1.0499
1.0499 1.1626 1.1626 0.8144 0.8144 0.6417 0.6417 0.6234 0.5563 0.5563
0.3324 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.25556706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.16395716
PAW double counting = 5568.12745384 -5562.92573581
entropy T*S EENTRO = 0.02427002
eigenvalues EBANDS = -815.63122009
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15123698 eV
energy without entropy = -143.17550699 energy(sigma->0) = -143.15932698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) :-0.3096414E-02 (-0.1178271E-03)
number of electron 68.0000115 magnetization 1.9998697
augmentation part 3.1818873 magnetization 0.4315213
Broyden mixing:
rms(total) = 0.98524E-02 rms(broyden)= 0.94097E-02
rms(prec ) = 0.10292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
4.6988 4.6906 2.7636 2.0796 1.7182 1.7182 1.4486 1.1633 1.1633 1.0490
1.0490 0.4375 0.3772 0.8142 0.8142 0.6418 0.6418 0.6233 0.5563 0.5563
0.3324 0.2905 0.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.26590452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.16158414
PAW double counting = 5568.33274109 -5563.13082111
entropy T*S EENTRO = 0.02403675
eigenvalues EBANDS = -815.62157471
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15433339 eV
energy without entropy = -143.17837014 energy(sigma->0) = -143.16234564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1222487E-02 (-0.8639913E-05)
number of electron 68.0000115 magnetization 1.9998393
augmentation part 3.1819205 magnetization 0.4314703
Broyden mixing:
rms(total) = 0.90226E-02 rms(broyden)= 0.89652E-02
rms(prec ) = 0.96897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
4.7292 4.7885 2.7948 2.0585 1.3591 1.3591 1.6351 1.5177 1.5177 0.4375
0.3772 1.1765 1.1765 0.9743 0.9743 0.7893 0.7893 0.3324 0.6483 0.6483
0.6272 0.5684 0.5684 0.5259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.26117301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.16035762
PAW double counting = 5568.23202925 -5563.03013512
entropy T*S EENTRO = 0.02373159
eigenvalues EBANDS = -815.62597118
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15555588 eV
energy without entropy = -143.17928747 energy(sigma->0) = -143.16346641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3328395E-03 (-0.2178714E-05)
number of electron 68.0000115 magnetization 1.9998988
augmentation part 3.1820281 magnetization 0.4315318
Broyden mixing:
rms(total) = 0.75661E-02 rms(broyden)= 0.75571E-02
rms(prec ) = 0.81642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
4.9186 4.2895 2.8352 2.8352 2.6044 2.1160 1.5430 1.5430 0.4375 0.3772
1.3512 1.2179 1.2179 0.9728 0.9728 0.8967 0.3324 0.6273 0.6273 0.6609
0.6609 0.5383 0.6533 0.6533 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.21974764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.15774801
PAW double counting = 5568.13932195 -5562.93726768
entropy T*S EENTRO = 0.02343594
eigenvalues EBANDS = -815.66498426
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15588872 eV
energy without entropy = -143.17932466 energy(sigma->0) = -143.16370070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) : 0.1219878E-02 (-0.4863410E-03)
number of electron 68.0000115 magnetization 2.0000404
augmentation part 3.1819625 magnetization 0.4317200
Broyden mixing:
rms(total) = 0.98797E-02 rms(broyden)= 0.91781E-02
rms(prec ) = 0.10472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
4.8130 4.6453 2.7972 1.9593 1.9593 2.1716 1.6420 1.6420 0.7098 0.4375
0.3772 1.4189 1.2296 1.2296 0.9878 0.9878 0.8921 0.3324 0.6419 0.6419
0.6734 0.6734 0.5375 0.6379 0.6379 0.5994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.18017855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.15494985
PAW double counting = 5568.94131325 -5563.73835760
entropy T*S EENTRO = 0.02456475
eigenvalues EBANDS = -815.70256552
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15466884 eV
energy without entropy = -143.17923359 energy(sigma->0) = -143.16285709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.1449199E-02 (-0.7783832E-04)
number of electron 68.0000115 magnetization 2.0000257
augmentation part 3.1820145 magnetization 0.4317248
Broyden mixing:
rms(total) = 0.89237E-02 rms(broyden)= 0.86630E-02
rms(prec ) = 0.98658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
4.6805 4.7275 2.1884 2.8605 2.2344 1.6726 1.6726 1.8308 1.8308 0.4375
0.3772 1.2463 1.2463 1.2647 0.9809 0.9809 0.8989 0.6400 0.6400 0.6786
0.6786 0.6445 0.6445 0.5976 0.5380 0.3324 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.18760627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.15421188
PAW double counting = 5568.93435151 -5563.73138331
entropy T*S EENTRO = 0.02441198
eigenvalues EBANDS = -815.69570880
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15611804 eV
energy without entropy = -143.18053002 energy(sigma->0) = -143.16425536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1027243E-02 (-0.3597964E-05)
number of electron 68.0000115 magnetization 1.9996519
augmentation part 3.1820268 magnetization 0.4313333
Broyden mixing:
rms(total) = 0.80857E-02 rms(broyden)= 0.80748E-02
rms(prec ) = 0.91548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
4.1796 4.1796 4.8565 3.2036 2.3043 1.9608 1.9608 1.6700 1.6700 0.4375
0.3772 1.2028 1.2028 1.2406 0.9708 0.9708 0.3324 0.6507 0.6507 0.8043
0.7327 0.7058 0.7058 0.6463 0.5898 0.5394 0.4562 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.18666233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.15366520
PAW double counting = 5568.96386665 -5563.76088679
entropy T*S EENTRO = 0.02423096
eigenvalues EBANDS = -815.69696394
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15714528 eV
energy without entropy = -143.18137624 energy(sigma->0) = -143.16522227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.1370572E-03 (-0.3488339E-03)
number of electron 68.0000115 magnetization 1.9992611
augmentation part 3.1820717 magnetization 0.4309653
Broyden mixing:
rms(total) = 0.11087E-01 rms(broyden)= 0.10607E-01
rms(prec ) = 0.12055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
5.8115 4.8812 4.8812 3.8638 2.2870 2.1314 2.1314 1.4501 1.4501 0.4375
0.3772 1.2835 1.2835 1.0583 1.0583 0.9718 0.9718 0.8309 0.8309 0.6573
0.6573 0.3324 0.6616 0.6616 0.6000 0.6000 0.5474 0.5351 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.08779062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14827039
PAW double counting = 5569.60959466 -5564.40608290
entropy T*S EENTRO = 0.02465390
eigenvalues EBANDS = -815.79153275
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15728234 eV
energy without entropy = -143.18193624 energy(sigma->0) = -143.16550030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.7545886E-03 (-0.4227971E-04)
number of electron 68.0000115 magnetization 1.9992599
augmentation part 3.1821234 magnetization 0.4310305
Broyden mixing:
rms(total) = 0.13690E-01 rms(broyden)= 0.13599E-01
rms(prec ) = 0.15885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
6.2732 5.3754 4.6269 4.6269 2.4391 2.4391 1.7280 1.7280 1.2765 1.2765
1.4593 0.4375 0.3772 1.1021 1.1021 1.0034 1.0034 0.8732 0.8732 0.3324
0.6518 0.6518 0.6434 0.6434 0.6886 0.6315 0.5787 0.5414 0.4413 0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.14706788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14712267
PAW double counting = 5569.65246027 -5564.44856573
entropy T*S EENTRO = 0.02569819
eigenvalues EBANDS = -815.73328943
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15803693 eV
energy without entropy = -143.18373512 energy(sigma->0) = -143.16660299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.1376235E-03 (-0.6382616E-05)
number of electron 68.0000115 magnetization 1.9992936
augmentation part 3.1823261 magnetization 0.4310681
Broyden mixing:
rms(total) = 0.12905E-01 rms(broyden)= 0.12892E-01
rms(prec ) = 0.14699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
6.1985 5.7689 4.6452 4.6452 2.4773 2.4773 1.7115 1.7115 1.2243 1.2243
1.4762 0.4375 0.3772 1.1284 1.1284 0.9762 0.9762 0.8847 0.8847 0.6442
0.6442 0.3324 0.6077 0.6077 0.6457 0.6457 0.5907 0.5387 0.4904 0.4904
0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.11269759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14351859
PAW double counting = 5569.47502009 -5564.27058405
entropy T*S EENTRO = 0.02520030
eigenvalues EBANDS = -815.76423687
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15817455 eV
energy without entropy = -143.18337485 energy(sigma->0) = -143.16657465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.3271568E-03 (-0.1482048E-04)
number of electron 68.0000115 magnetization 1.9992938
augmentation part 3.1823519 magnetization 0.4310508
Broyden mixing:
rms(total) = 0.12467E-01 rms(broyden)= 0.12449E-01
rms(prec ) = 0.14178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
6.5010 5.1519 4.1685 4.1685 2.4615 2.4615 1.7585 1.8218 1.8218 1.3512
1.3512 0.4375 0.3772 1.2684 1.1368 1.1368 1.0001 1.0001 0.8948 0.8948
0.3324 0.7815 0.6592 0.6592 0.6740 0.6740 0.6282 0.6282 0.5803 0.5429
0.4792 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.12509752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14397275
PAW double counting = 5569.39815535 -5564.19375127
entropy T*S EENTRO = 0.02509964
eigenvalues EBANDS = -815.75183133
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15784739 eV
energy without entropy = -143.18294703 energy(sigma->0) = -143.16621394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2592389E-03 (-0.8598358E-05)
number of electron 68.0000115 magnetization 1.9993153
augmentation part 3.1823642 magnetization 0.4310840
Broyden mixing:
rms(total) = 0.12932E-01 rms(broyden)= 0.12926E-01
rms(prec ) = 0.14721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
6.4709 4.4585 5.1006 2.9463 2.9463 2.4728 2.4728 1.8232 1.8232 1.3634
1.3634 0.4375 0.3772 1.2649 1.1414 1.1414 0.9940 0.9940 0.8900 0.8900
0.8026 0.6602 0.6602 0.6726 0.6726 0.3324 0.6266 0.6266 0.5843 0.5424
0.4844 0.3986 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.11075119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14332370
PAW double counting = 5569.45492772 -5564.25037926
entropy T*S EENTRO = 0.02518576
eigenvalues EBANDS = -815.76601833
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15810663 eV
energy without entropy = -143.18329239 energy(sigma->0) = -143.16650188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) : 0.6022507E-04 (-0.8206545E-06)
number of electron 68.0000115 magnetization 1.9993224
augmentation part 3.1823813 magnetization 0.4310950
Broyden mixing:
rms(total) = 0.13049E-01 rms(broyden)= 0.13047E-01
rms(prec ) = 0.14859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
6.4719 4.5987 5.0834 3.1065 3.1065 2.4765 2.4765 1.8207 1.8207 1.3658
1.3658 0.4375 0.3772 1.2657 1.1437 1.1437 0.9922 0.9922 0.8899 0.8899
0.7975 0.6603 0.6603 0.6694 0.6694 0.6276 0.6276 0.5828 0.5427 0.4835
0.3324 0.3138 0.3138 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.11084141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14337378
PAW double counting = 5569.45076825 -5564.24620383
entropy T*S EENTRO = 0.02521221
eigenvalues EBANDS = -815.76596039
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15804641 eV
energy without entropy = -143.18325862 energy(sigma->0) = -143.16645048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) : 0.1639538E-04 (-0.1210736E-05)
number of electron 68.0000115 magnetization 1.9993750
augmentation part 3.1823910 magnetization 0.4311454
Broyden mixing:
rms(total) = 0.13066E-01 rms(broyden)= 0.13064E-01
rms(prec ) = 0.14845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
6.6779 5.1158 4.8948 4.6295 4.6295 2.5143 2.5143 1.4826 1.4826 1.7597
1.7597 0.4375 0.3772 1.0853 1.0853 1.1616 1.1616 1.1885 0.9824 0.9824
0.9003 0.9003 0.3324 0.7815 0.6563 0.6563 0.6721 0.6721 0.6667 0.6254
0.5793 0.5451 0.5451 0.4664 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.10715589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14320964
PAW double counting = 5569.45135409 -5564.24675583
entropy T*S EENTRO = 0.02518091
eigenvalues EBANDS = -815.76946790
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15803001 eV
energy without entropy = -143.18321092 energy(sigma->0) = -143.16642365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.4323871E-03 (-0.5559713E-04)
number of electron 68.0000115 magnetization 1.9994861
augmentation part 3.1823559 magnetization 0.4312351
Broyden mixing:
rms(total) = 0.12553E-01 rms(broyden)= 0.12512E-01
rms(prec ) = 0.14206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
6.6777 5.0594 4.8922 4.3459 4.3459 2.5081 2.5081 1.7508 1.7508 1.4563
1.4563 0.4375 0.3772 1.1677 1.1677 1.0220 1.0220 1.2002 0.2868 0.9776
0.9776 0.9008 0.9008 0.3324 0.7836 0.6565 0.6565 0.6734 0.6734 0.6655
0.6249 0.5821 0.5475 0.5475 0.4687 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.11645993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14387957
PAW double counting = 5569.36210854 -5564.15756062
entropy T*S EENTRO = 0.02505888
eigenvalues EBANDS = -815.76022903
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15759762 eV
energy without entropy = -143.18265650 energy(sigma->0) = -143.16595058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.5510630E-03 (-0.1523950E-03)
number of electron 68.0000115 magnetization 1.9997033
augmentation part 3.1822750 magnetization 0.4314329
Broyden mixing:
rms(total) = 0.12152E-01 rms(broyden)= 0.12010E-01
rms(prec ) = 0.13666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
6.6533 5.1888 5.1063 5.1063 4.9258 2.5168 2.5168 1.4773 1.4773 1.7856
1.7856 0.4375 0.3772 1.1816 1.1816 1.1612 1.1612 1.1989 0.9812 0.9812
0.6930 0.6930 0.9014 0.9014 0.3324 0.6561 0.6561 0.7618 0.6742 0.6742
0.6698 0.6245 0.5449 0.5854 0.5653 0.4713 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.13459919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14502316
PAW double counting = 5569.21743165 -5564.01298926
entropy T*S EENTRO = 0.02499239
eigenvalues EBANDS = -815.74251028
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15704656 eV
energy without entropy = -143.18203895 energy(sigma->0) = -143.16537736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) : 0.2554535E-02 (-0.9304126E-03)
number of electron 68.0000115 magnetization 1.9997108
augmentation part 3.1821775 magnetization 0.4314700
Broyden mixing:
rms(total) = 0.14734E-01 rms(broyden)= 0.14030E-01
rms(prec ) = 0.16328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6648
7.4519 6.8308 5.6285 4.9647 3.5279 3.5279 2.5415 2.5415 1.6269 1.6269
1.7156 1.7156 0.4375 0.3772 1.2562 1.2562 1.1366 1.1366 1.2261 0.9967
0.9967 0.9173 0.9173 0.3324 0.6624 0.6624 0.6897 0.6897 0.6958 0.6958
0.6292 0.6292 0.6222 0.5837 0.5837 0.5441 0.4738 0.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.16860076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14824662
PAW double counting = 5568.87701090 -5563.67288298
entropy T*S EENTRO = 0.02578016
eigenvalues EBANDS = -815.70965094
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15449203 eV
energy without entropy = -143.18027219 energy(sigma->0) = -143.16308541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2785339E-02 (-0.3283152E-04)
number of electron 68.0000115 magnetization 1.9997197
augmentation part 3.1822024 magnetization 0.4314949
Broyden mixing:
rms(total) = 0.12911E-01 rms(broyden)= 0.12840E-01
rms(prec ) = 0.14990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
6.8477 5.7054 5.7054 4.8584 3.4713 3.4713 2.5442 2.5442 1.6307 1.6307
1.7163 1.7163 1.2649 1.2649 0.4375 0.3772 1.1318 1.1318 1.2264 0.9950
0.9950 0.1195 0.9265 0.9265 0.3324 0.6563 0.6563 0.7007 0.7007 0.6877
0.6877 0.5775 0.5775 0.6424 0.5982 0.5788 0.5447 0.4743 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.16827985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14641200
PAW double counting = 5568.87096793 -5563.66683600
entropy T*S EENTRO = 0.02553304
eigenvalues EBANDS = -815.71067944
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15727736 eV
energy without entropy = -143.18281040 energy(sigma->0) = -143.16578838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.5850476E-03 (-0.3447904E-05)
number of electron 68.0000115 magnetization 1.9997686
augmentation part 3.1822134 magnetization 0.4315371
Broyden mixing:
rms(total) = 0.12397E-01 rms(broyden)= 0.12389E-01
rms(prec ) = 0.14462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6171
6.7957 6.7957 6.9091 5.3064 4.8043 2.5365 2.5365 1.7918 1.7918 1.7519
1.7519 0.4375 0.3772 1.1192 1.1192 1.1776 1.1776 1.2998 1.1499 1.1499
0.9866 0.9866 0.8568 0.8568 0.8139 0.8139 0.3324 0.6516 0.6516 0.6264
0.6264 0.6543 0.6543 0.6146 0.5438 0.5775 0.5775 0.4732 0.4131 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.16620445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14596769
PAW double counting = 5568.90023241 -5563.69608494
entropy T*S EENTRO = 0.02541906
eigenvalues EBANDS = -815.71279716
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15786241 eV
energy without entropy = -143.18328147 energy(sigma->0) = -143.16633543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.1702583E-03 (-0.1012431E-03)
number of electron 68.0000115 magnetization 1.9998149
augmentation part 3.1822455 magnetization 0.4316051
Broyden mixing:
rms(total) = 0.13276E-01 rms(broyden)= 0.13191E-01
rms(prec ) = 0.15258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
7.8680 7.8680 6.8785 5.3336 4.6350 2.5190 2.5190 2.0555 2.0555 1.7683
1.3243 1.3243 1.5327 1.5327 0.4375 0.3772 1.1881 1.1881 1.1031 1.1031
0.9819 0.9819 0.8672 0.8672 0.7847 0.7847 0.6432 0.6432 0.6508 0.6508
0.6641 0.6641 0.6221 0.5774 0.5774 0.5450 0.3324 0.4747 0.4129 0.2657
0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.14746498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14525394
PAW double counting = 5569.02577379 -5563.82153363
entropy T*S EENTRO = 0.02548390
eigenvalues EBANDS = -815.73081015
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15769215 eV
energy without entropy = -143.18317606 energy(sigma->0) = -143.16618679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) : 0.2969823E-03 (-0.1989418E-03)
number of electron 68.0000115 magnetization 1.9998149
augmentation part 3.1822751 magnetization 0.4316211
Broyden mixing:
rms(total) = 0.14402E-01 rms(broyden)= 0.14186E-01
rms(prec ) = 0.16332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
7.7901 7.7901 6.8766 5.3322 4.6515 2.5200 2.5200 2.0442 2.0442 1.7678
1.3253 1.3253 1.5303 1.5303 0.4375 0.3772 1.1844 1.1844 1.0989 1.0989
0.9833 0.9833 0.0960 0.8692 0.8692 0.7840 0.7840 0.6439 0.6439 0.6505
0.6505 0.6631 0.6631 0.3324 0.6223 0.5779 0.5779 0.5450 0.4749 0.4128
0.2749 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.13514214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14525364
PAW double counting = 5569.14455503 -5563.94020783
entropy T*S EENTRO = 0.02564587
eigenvalues EBANDS = -815.74310471
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15739517 eV
energy without entropy = -143.18304104 energy(sigma->0) = -143.16594379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5832193E-03 (-0.5151022E-05)
number of electron 68.0000115 magnetization 1.9998396
augmentation part 3.1822913 magnetization 0.4316271
Broyden mixing:
rms(total) = 0.13952E-01 rms(broyden)= 0.13945E-01
rms(prec ) = 0.16040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
7.7916 7.7916 6.8742 5.3323 4.6492 2.5226 2.5226 2.0416 2.0416 1.7662
1.3222 1.3222 1.5321 1.5321 0.4375 0.3772 1.1892 1.1892 1.0979 1.0979
0.9842 0.9842 0.0945 0.0945 0.8692 0.8692 0.7833 0.7833 0.6445 0.6445
0.6504 0.6504 0.3324 0.6634 0.6634 0.6221 0.5778 0.5778 0.5451 0.4749
0.4128 0.2730 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.13533978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14488858
PAW double counting = 5569.14405970 -5563.93971620
entropy T*S EENTRO = 0.02557052
eigenvalues EBANDS = -815.74304617
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15797839 eV
energy without entropy = -143.18354891 energy(sigma->0) = -143.16650190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) : 0.1729369E-03 (-0.7482530E-05)
number of electron 68.0000115 magnetization 1.9998657
augmentation part 3.1822982 magnetization 0.4316477
Broyden mixing:
rms(total) = 0.13663E-01 rms(broyden)= 0.13656E-01
rms(prec ) = 0.15708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
7.9290 7.9290 6.8564 5.3357 4.6073 2.5282 2.5282 2.0348 2.0348 1.6692
1.6692 1.5132 1.2852 1.2852 0.4375 0.3772 1.1305 1.1305 1.1207 1.1207
0.6713 0.6713 0.9856 0.9856 0.8622 0.8622 0.7894 0.7894 0.6426 0.6426
0.6526 0.6526 0.6685 0.6685 0.6238 0.5809 0.5809 0.5444 0.3324 0.4747
0.4127 0.2085 0.3001 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.14158392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14520089
PAW double counting = 5569.07981164 -5563.87550350
entropy T*S EENTRO = 0.02551041
eigenvalues EBANDS = -815.73684595
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15780545 eV
energy without entropy = -143.18331586 energy(sigma->0) = -143.16630892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) :-0.9143996E-06 (-0.1113367E-04)
number of electron 68.0000114 magnetization 1.9999527
augmentation part 3.1823193 magnetization 0.4317301
Broyden mixing:
rms(total) = 0.13507E-01 rms(broyden)= 0.13497E-01
rms(prec ) = 0.15430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7488
9.5337 9.5337 7.0389 5.4766 4.2288 2.3717 2.3717 2.6933 1.5149 1.5149
1.7871 1.7871 1.5560 1.5560 0.4509 0.3767 1.1856 1.1856 1.1371 0.8942
0.8942 0.9664 0.1805 0.1805 0.8071 0.8071 0.4740 0.4740 0.3517 0.6416
0.6416 0.3946 0.7257 0.6266 0.6266 0.6379 0.6163 0.6163 0.5898 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.13935931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14487794
PAW double counting = 5569.08166346 -5563.87737456
entropy T*S EENTRO = 0.02538146
eigenvalues EBANDS = -815.73860034
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15780637 eV
energy without entropy = -143.18318783 energy(sigma->0) = -143.16626686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.1484796E-02 (-0.2200152E-03)
number of electron 68.0000114 magnetization 1.9999983
augmentation part 3.1823776 magnetization 0.4317198
Broyden mixing:
rms(total) = 0.11156E-01 rms(broyden)= 0.10869E-01
rms(prec ) = 0.12303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7790
10.2878 10.2878 7.0004 5.0536 3.7633 2.7968 2.7968 2.4357 2.2019 2.2019
1.5291 1.5291 0.4444 0.3765 1.3733 1.3733 1.2344 1.2344 1.2357 1.1603
1.1603 0.2139 0.2139 0.5803 0.5803 0.2249 0.8628 0.8628 0.4014 0.4418
0.6355 0.6355 0.6958 0.6958 0.6902 0.6902 0.5757 0.5757 0.6453 0.6203
0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.19667815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14715456
PAW double counting = 5569.05905261 -5563.85515820
entropy T*S EENTRO = 0.02471406
eigenvalues EBANDS = -815.68101142
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15632157 eV
energy without entropy = -143.18103564 energy(sigma->0) = -143.16455959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.9897661E-03 (-0.8014163E-03)
number of electron 68.0000114 magnetization 1.9999956
augmentation part 3.1823830 magnetization 0.4317203
Broyden mixing:
rms(total) = 0.11562E-01 rms(broyden)= 0.10832E-01
rms(prec ) = 0.11973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
10.1216 10.1216 7.0089 4.9958 3.8066 2.5317 2.5317 2.5182 2.2983 2.2983
1.5211 1.5211 1.4088 1.4088 0.4064 0.4064 0.3697 1.1861 1.1861 1.2092
1.1099 1.1099 0.2001 0.2001 0.5603 0.5603 0.2529 0.8731 0.8731 0.6422
0.6422 0.6887 0.6887 0.4067 0.6845 0.6845 0.4481 0.5745 0.5745 0.6478
0.6180 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.21668327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14886462
PAW double counting = 5569.19136860 -5563.98770737
entropy T*S EENTRO = 0.02444435
eigenvalues EBANDS = -815.66122371
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15533181 eV
energy without entropy = -143.17977616 energy(sigma->0) = -143.16347992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2132851E-02 (-0.1690550E-04)
number of electron 68.0000114 magnetization 1.9999897
augmentation part 3.1823998 magnetization 0.4316932
Broyden mixing:
rms(total) = 0.10057E-01 rms(broyden)= 0.10004E-01
rms(prec ) = 0.11021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
10.3720 10.3720 7.0365 5.3467 3.8675 2.6867 2.6867 2.5699 2.1476 2.1476
1.5796 1.5796 1.2892 1.2892 0.4056 0.3802 1.2323 1.2323 0.3080 0.3080
1.2483 1.1314 1.1314 0.2107 0.2107 0.5216 0.5216 0.2657 0.8421 0.8421
0.6411 0.6411 0.6999 0.6999 0.6973 0.6973 0.6468 0.6189 0.6189 0.5724
0.5724 0.4138 0.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.21754288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14745624
PAW double counting = 5569.19824527 -5563.99458384
entropy T*S EENTRO = 0.02424297
eigenvalues EBANDS = -815.66088738
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15746466 eV
energy without entropy = -143.18170763 energy(sigma->0) = -143.16554565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.2426313E-03 (-0.1104658E-04)
number of electron 68.0000114 magnetization 1.9999743
augmentation part 3.1824180 magnetization 0.4316773
Broyden mixing:
rms(total) = 0.10233E-01 rms(broyden)= 0.10209E-01
rms(prec ) = 0.11204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7533
10.6680 10.6680 7.1484 5.6092 3.9234 3.4282 3.4282 2.6019 1.9865 1.9865
1.5671 1.5671 1.4539 1.4539 0.8043 0.8043 0.4421 0.3762 1.0703 1.0703
1.2009 1.1310 1.1310 0.1965 0.1965 0.5650 0.5650 0.2574 0.2574 0.8008
0.8008 0.6450 0.6450 0.7265 0.7265 0.6719 0.6719 0.4108 0.6527 0.6183
0.6183 0.5741 0.5741 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.20817212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14690867
PAW double counting = 5569.27740759 -5564.07365658
entropy T*S EENTRO = 0.02422192
eigenvalues EBANDS = -815.67002173
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15770729 eV
energy without entropy = -143.18192921 energy(sigma->0) = -143.16578126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.1328807E-03 (-0.1087716E-04)
number of electron 68.0000114 magnetization 1.9999309
augmentation part 3.1824453 magnetization 0.4316209
Broyden mixing:
rms(total) = 0.98278E-02 rms(broyden)= 0.98083E-02
rms(prec ) = 0.10728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
11.7389 9.9646 9.9646 5.5719 4.6331 4.6331 2.9127 2.9127 1.9873 1.9873
0.7603 0.3297 0.7660 0.7660 1.3023 1.0774 1.0774 1.1142 1.1142 0.1210
0.1210 0.5026 0.5026 0.8019 0.8019 0.8280 0.3356 0.3356 0.6638 0.6638
0.4413 0.4413 0.4892 0.4892 0.7478 0.6775 0.6775 0.5685 0.6070 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.20852992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14683200
PAW double counting = 5569.29716160 -5564.09340547
entropy T*S EENTRO = 0.02411370
eigenvalues EBANDS = -815.66935128
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15757441 eV
energy without entropy = -143.18168810 energy(sigma->0) = -143.16561231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.9416140E-04 (-0.2704728E-04)
number of electron 68.0000114 magnetization 1.9999286
augmentation part 3.1824417 magnetization 0.4316110
Broyden mixing:
rms(total) = 0.92211E-02 rms(broyden)= 0.91813E-02
rms(prec ) = 0.10032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8523
14.5296 7.3630 7.3630 5.5282 4.8139 4.8139 2.9075 2.9075 2.1188 2.1188
1.0798 1.0798 0.3215 1.3121 0.8375 0.8375 1.1544 1.1544 1.0687 1.0687
0.0174 0.2463 0.2463 0.7862 0.7862 0.3252 0.3252 0.6153 0.6153 0.3929
0.8324 0.6917 0.6917 0.7331 0.6974 0.6974 0.5349 0.5349 0.5766 0.6088
0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.21181627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14713636
PAW double counting = 5569.21822216 -5564.01454601
entropy T*S EENTRO = 0.02403454
eigenvalues EBANDS = -815.66611599
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15748025 eV
energy without entropy = -143.18151479 energy(sigma->0) = -143.16549176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.2283567E-03 (-0.5384692E-05)
number of electron 68.0000114 magnetization 1.9999268
augmentation part 3.1824372 magnetization 0.4316114
Broyden mixing:
rms(total) = 0.90482E-02 rms(broyden)= 0.90348E-02
rms(prec ) = 0.98627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
19.2015 7.5528 7.5528 5.2887 4.0960 4.0960 2.9659 2.9659 1.4598 1.4598
1.8390 1.8390 0.3108 1.3307 1.3307 0.9450 0.9450 1.3527 0.0262 1.0377
1.0377 0.2424 0.2424 0.2955 0.2955 0.6579 0.6579 0.4148 0.4148 0.8101
0.8101 0.8262 0.6787 0.6787 0.7662 0.6826 0.6826 0.5351 0.6024 0.6024
0.5678 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.21039691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14701565
PAW double counting = 5569.22074985 -5564.01706703
entropy T*S EENTRO = 0.02399868
eigenvalues EBANDS = -815.66761382
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15770860 eV
energy without entropy = -143.18170728 energy(sigma->0) = -143.16570816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.7165218E-04 (-0.8013620E-06)
number of electron 68.0000114 magnetization 1.9999276
augmentation part 3.1824430 magnetization 0.4316096
Broyden mixing:
rms(total) = 0.89273E-02 rms(broyden)= 0.89241E-02
rms(prec ) = 0.97163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9210
20.9114 7.7067 7.7067 5.1496 3.6231 3.6231 2.9947 2.9947 1.8595 1.8595
1.8829 1.8829 1.2951 1.2951 0.3111 1.4223 0.8984 0.8984 0.0667 0.0667
0.9595 0.9595 0.2609 0.2609 0.8558 0.8558 0.6655 0.6655 0.3428 0.3428
0.3613 0.3613 0.8253 0.7097 0.7097 0.7697 0.6815 0.6815 0.5444 0.5444
0.6018 0.6018 0.5922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.20969041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14692807
PAW double counting = 5569.22488319 -5564.02119772
entropy T*S EENTRO = 0.02395002
eigenvalues EBANDS = -815.66825837
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15778026 eV
energy without entropy = -143.18173027 energy(sigma->0) = -143.16576360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 678
total energy-change (2. order) :-0.3770297E-04 (-0.8226996E-07)
number of electron 68.0000114 magnetization 1.9999276
augmentation part 3.1824438 magnetization 0.4316098
Broyden mixing:
rms(total) = 0.89147E-02 rms(broyden)= 0.89144E-02
rms(prec ) = 0.96995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
21.9950 7.9076 7.9076 5.1330 3.8089 3.8089 2.9966 2.9966 1.7643 1.7643
1.8889 1.8889 0.3745 0.3745 1.2793 1.2793 1.4233 0.8871 0.8871 0.0515
1.0089 1.0089 0.2357 0.2357 0.2556 0.2825 0.2825 0.8012 0.8012 0.4069
0.4069 0.6450 0.6450 0.8022 0.8022 0.7430 0.7430 0.6794 0.6794 0.5368
0.6009 0.6009 0.5732 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.20952752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14690743
PAW double counting = 5569.22879933 -5564.02511526
entropy T*S EENTRO = 0.02393990
eigenvalues EBANDS = -815.66842681
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15781796 eV
energy without entropy = -143.18175785 energy(sigma->0) = -143.16579792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) : 0.5742661E-05 (-0.1832006E-06)
number of electron 68.0000114 magnetization 1.9999276
augmentation part 3.1824438 magnetization 0.4316098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2721.92611609
-Hartree energ DENC = -5209.20976821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.14697596
PAW double counting = 5569.22494616 -5564.02127074
entropy T*S EENTRO = 0.02397666
eigenvalues EBANDS = -815.66827702
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15781222 eV
energy without entropy = -143.18178888 energy(sigma->0) = -143.16580444
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -93.4413 2 -79.9828 3 -79.9058 4 -79.8425 5 -81.9899
6 -40.0151 7 -41.4374 8 -41.5163 9 -41.4017 10 -41.2263
11 -41.2574 12 -41.3712 13 -41.4122 14 -41.3292 15 -41.1408
16 -41.1567 17 -41.3001 18 -41.2598 19 -40.8501 20 -40.6123
21 -40.6300 22 -59.4126 23 -57.9522 24 -59.3269 25 -57.8652
26 -59.2166 27 -57.9213
E-fermi : -5.7902 XC(G=0): -1.6360 alpha+bet : -0.7850
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0958 1.00000
2 -24.4922 1.00000
3 -24.4142 1.00000
4 -24.3200 1.00000
5 -18.2199 1.00000
6 -18.0229 1.00000
7 -17.5523 1.00000
8 -14.9336 1.00000
9 -14.6401 1.00000
10 -14.2888 1.00000
11 -12.9010 1.00000
12 -11.7370 1.00000
13 -11.4843 1.00000
14 -11.0234 1.00000
15 -11.0135 1.00000
16 -10.6619 1.00000
17 -9.9991 1.00000
18 -9.9897 1.00000
19 -9.9791 1.00000
20 -9.6306 1.00000
21 -9.2133 1.00000
22 -9.1407 1.00000
23 -8.7973 1.00000
24 -8.6257 1.00000
25 -8.5253 1.00000
26 -8.4147 1.00000
27 -8.2163 1.00000
28 -8.1071 1.00000
29 -7.9139 1.00000
30 -7.0266 1.00000
31 -6.8705 1.00000
32 -6.6368 1.00000
33 -6.2908 1.00122
34 -6.1696 1.01147
35 -5.9513 0.98772
36 -0.3506 0.00000
37 0.1531 0.00000
38 0.2953 0.00000
39 0.3676 0.00000
40 0.5161 0.00000
41 0.5347 0.00000
42 0.8099 0.00000
43 0.9867 0.00000
44 1.1143 0.00000
45 1.2066 0.00000
46 1.2225 0.00000
47 1.3442 0.00000
48 1.4191 0.00000
49 1.4701 0.00000
50 1.5379 0.00000
51 1.5862 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0959 1.00000
2 -24.4923 1.00000
3 -24.4142 1.00000
4 -24.3200 1.00000
5 -18.2199 1.00000
6 -18.0229 1.00000
7 -17.5523 1.00000
8 -14.9336 1.00000
9 -14.6401 1.00000
10 -14.2888 1.00000
11 -12.9011 1.00000
12 -11.7370 1.00000
13 -11.4843 1.00000
14 -11.0234 1.00000
15 -11.0135 1.00000
16 -10.6619 1.00000
17 -9.9993 1.00000
18 -9.9898 1.00000
19 -9.9793 1.00000
20 -9.6308 1.00000
21 -9.2133 1.00000
22 -9.1408 1.00000
23 -8.7974 1.00000
24 -8.6256 1.00000
25 -8.5254 1.00000
26 -8.4147 1.00000
27 -8.2164 1.00000
28 -8.1071 1.00000
29 -7.9140 1.00000
30 -7.0266 1.00000
31 -6.8704 1.00000
32 -6.6368 1.00000
33 -6.2908 1.00122
34 -6.1697 1.01146
35 -5.9514 0.98774
36 -0.2493 0.00000
37 -0.0130 0.00000
38 0.2933 0.00000
39 0.3896 0.00000
40 0.5176 0.00000
41 0.6362 0.00000
42 0.7817 0.00000
43 0.8234 0.00000
44 0.9482 0.00000
45 1.0526 0.00000
46 1.2633 0.00000
47 1.3809 0.00000
48 1.4092 0.00000
49 1.5077 0.00000
50 1.6960 0.00000
51 1.7345 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0959 1.00000
2 -24.4922 1.00000
3 -24.4142 1.00000
4 -24.3200 1.00000
5 -18.2195 1.00000
6 -18.0234 1.00000
7 -17.5523 1.00000
8 -14.9324 1.00000
9 -14.6414 1.00000
10 -14.2887 1.00000
11 -12.9010 1.00000
12 -11.7371 1.00000
13 -11.4845 1.00000
14 -11.0241 1.00000
15 -11.0123 1.00000
16 -10.6623 1.00000
17 -9.9991 1.00000
18 -9.9896 1.00000
19 -9.9786 1.00000
20 -9.6348 1.00000
21 -9.2101 1.00000
22 -9.1378 1.00000
23 -8.8007 1.00000
24 -8.6265 1.00000
25 -8.5230 1.00000
26 -8.4141 1.00000
27 -8.2165 1.00000
28 -8.1084 1.00000
29 -7.9142 1.00000
30 -7.0268 1.00000
31 -6.8706 1.00000
32 -6.6373 1.00000
33 -6.2911 1.00121
34 -6.1697 1.01146
35 -5.9509 0.98707
36 -0.2375 0.00000
37 -0.0650 0.00000
38 0.2224 0.00000
39 0.4219 0.00000
40 0.5448 0.00000
41 0.6942 0.00000
42 0.7499 0.00000
43 0.9286 0.00000
44 1.0335 0.00000
45 1.1215 0.00000
46 1.1568 0.00000
47 1.3890 0.00000
48 1.4011 0.00000
49 1.5347 0.00000
50 1.6010 0.00000
51 1.7183 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0959 1.00000
2 -24.4922 1.00000
3 -24.4142 1.00000
4 -24.3199 1.00000
5 -18.2195 1.00000
6 -18.0234 1.00000
7 -17.5523 1.00000
8 -14.9323 1.00000
9 -14.6414 1.00000
10 -14.2886 1.00000
11 -12.9010 1.00000
12 -11.7370 1.00000
13 -11.4843 1.00000
14 -11.0241 1.00000
15 -11.0123 1.00000
16 -10.6623 1.00000
17 -9.9990 1.00000
18 -9.9896 1.00000
19 -9.9786 1.00000
20 -9.6348 1.00000
21 -9.2100 1.00000
22 -9.1377 1.00000
23 -8.8006 1.00000
24 -8.6263 1.00000
25 -8.5229 1.00000
26 -8.4141 1.00000
27 -8.2164 1.00000
28 -8.1084 1.00000
29 -7.9139 1.00000
30 -7.0266 1.00000
31 -6.8706 1.00000
32 -6.6372 1.00000
33 -6.2910 1.00121
34 -6.1697 1.01146
35 -5.9506 0.98675
36 -0.1418 0.00000
37 -0.0497 0.00000
38 0.1725 0.00000
39 0.3595 0.00000
40 0.4280 0.00000
41 0.6830 0.00000
42 0.7626 0.00000
43 0.8650 0.00000
44 1.0390 0.00000
45 1.1303 0.00000
46 1.1548 0.00000
47 1.2006 0.00000
48 1.2964 0.00000
49 1.4322 0.00000
50 1.6654 0.00000
51 1.7086 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0880 1.00000
2 -24.4833 1.00000
3 -24.4066 1.00000
4 -20.7277 1.00000
5 -18.2187 1.00000
6 -18.0212 1.00000
7 -17.5513 1.00000
8 -14.9324 1.00000
9 -14.6384 1.00000
10 -14.2873 1.00000
11 -12.8986 1.00000
12 -11.7346 1.00000
13 -11.4811 1.00000
14 -11.0184 1.00000
15 -11.0099 1.00000
16 -10.6584 1.00000
17 -9.9802 1.00000
18 -9.6284 1.00000
19 -9.2116 1.00000
20 -9.1401 1.00000
21 -8.7961 1.00000
22 -8.6238 1.00000
23 -8.5224 1.00000
24 -8.4100 1.00000
25 -8.2085 1.00000
26 -8.0977 1.00000
27 -7.0195 1.00000
28 -6.8671 1.00000
29 -6.7013 1.00000
30 -6.6304 1.00000
31 -6.2811 1.00141
32 -6.1606 1.01252
33 -5.9334 0.96536
34 -5.6361 0.01786
35 -5.6247 0.00322
36 -0.3293 0.00000
37 0.1709 0.00000
38 0.3458 0.00000
39 0.3853 0.00000
40 0.5389 0.00000
41 0.5550 0.00000
42 0.8145 0.00000
43 1.0627 0.00000
44 1.1292 0.00000
45 1.2122 0.00000
46 1.2750 0.00000
47 1.3541 0.00000
48 1.4512 0.00000
49 1.4855 0.00000
50 1.5583 0.00000
51 1.6174 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0881 1.00000
2 -24.4834 1.00000
3 -24.4066 1.00000
4 -20.7278 1.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.599 27.351 0.005 0.001 0.010 0.009 0.002 0.019
27.351 38.175 0.007 0.002 0.014 0.013 0.003 0.026
0.005 0.007 4.349 -0.000 -0.002 8.112 -0.000 -0.003
0.001 0.002 -0.000 4.350 0.001 -0.000 8.115 0.001
0.010 0.014 -0.002 0.001 4.347 -0.003 0.001 8.110
0.009 0.013 8.112 -0.000 -0.003 15.143 -0.001 -0.006
0.002 0.003 -0.000 8.115 0.001 -0.001 15.148 0.002
0.019 0.026 -0.003 0.001 8.110 -0.006 0.002 15.139
pseudopotential strength for first ion, spin component: 2
19.599 27.351 0.005 0.001 0.010 0.009 0.002 0.019
27.351 38.175 0.007 0.002 0.014 0.013 0.003 0.026
0.005 0.007 4.349 -0.000 -0.002 8.112 -0.000 -0.003
0.001 0.002 -0.000 4.350 0.001 -0.000 8.115 0.001
0.010 0.014 -0.002 0.001 4.347 -0.003 0.001 8.110
0.009 0.013 8.112 -0.000 -0.003 15.144 -0.001 -0.006
0.002 0.003 -0.000 8.115 0.001 -0.001 15.148 0.002
0.019 0.026 -0.003 0.001 8.110 -0.006 0.002 15.139
total augmentation occupancy for first ion, spin component: 1
11.331 -5.788 0.677 0.058 1.680 -0.291 -0.021 -0.714
-5.788 3.135 -0.504 -0.051 -1.231 0.200 0.016 0.485
0.677 -0.504 5.190 0.012 -0.640 -1.629 0.006 0.296
0.058 -0.051 0.012 5.849 0.178 0.006 -1.930 -0.081
1.680 -1.231 -0.640 0.178 4.878 0.295 -0.081 -1.438
-0.291 0.200 -1.629 0.006 0.295 0.536 -0.004 -0.127
-0.021 0.016 0.006 -1.930 -0.081 -0.004 0.661 0.033
-0.714 0.485 0.296 -0.081 -1.438 -0.127 0.033 0.443
total augmentation occupancy for first ion, spin component: 2
-0.001 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000
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-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 8.87949 8.87949 8.87949
Ewald 110.88535 1008.41431 1602.62384 -849.82551 242.48472 -19.15892
Hartree 1022.23891 1854.66613 2332.98484 -638.78958 164.25713 -33.14275
E(xc) -271.91542 -271.76385 -271.65296 -0.38319 0.17130 0.04991
Local -1852.81500 -3594.17245 -4641.73728 1458.57128 -392.46542 55.87276
n-local -127.32973 -132.14319 -126.41963 -5.94630 3.53618 1.11815
augment 20.33199 22.62873 19.33625 2.92828 -1.44292 -0.51369
Kinetic 1083.62570 1096.37034 1070.21311 31.51573 -16.55680 -4.31989
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0987052 -7.1204730 -5.7723383 -1.9292965 -0.0158168 -0.0944325
in kB -4.8468289 -5.6588593 -4.5874551 -1.5332714 -0.0125701 -0.0750484
external PRESSURE = -5.0310478 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2016.00
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.113E+03 0.791E+02 -.290E+02 -.115E+03 -.805E+02 0.284E+02 0.258E+01 0.143E+01 0.650E+00 -.111E-01 -.119E-01 -.746E-02
-.827E+02 -.528E+02 0.824E+02 0.113E+03 0.635E+02 -.857E+02 -.302E+02 -.107E+02 0.332E+01 0.686E-02 0.122E-01 -.277E-01
-.904E+02 0.277E+02 -.157E+03 0.119E+03 -.355E+02 0.176E+03 -.285E+02 0.768E+01 -.183E+02 0.704E-02 0.158E-01 0.163E-01
-.525E+02 0.116E+03 -.179E+03 0.655E+02 -.117E+03 0.211E+03 -.132E+02 0.799E+00 -.317E+02 0.322E-01 -.142E-01 -.107E-01
-.943E+02 -.550E+02 0.130E+02 0.942E+02 0.550E+02 -.130E+02 0.773E-01 0.201E-01 -.441E-01 0.119E-01 -.771E-03 -.512E-02
0.596E+02 0.384E+02 -.758E+01 -.623E+02 -.398E+02 0.768E+01 0.273E+01 0.142E+01 -.980E-01 -.596E-02 -.359E-02 -.804E-03
0.253E+02 0.558E+02 0.600E+02 -.256E+02 -.602E+02 -.634E+02 0.284E+00 0.436E+01 0.345E+01 -.218E-02 -.119E-02 -.470E-02
0.853E+02 -.355E+01 -.946E+01 -.903E+02 0.389E+01 0.120E+02 0.494E+01 -.345E+00 -.251E+01 -.581E-02 0.128E-02 -.189E-02
0.490E+02 -.243E+02 0.534E+02 -.529E+02 0.252E+02 -.571E+02 0.386E+01 -.889E+00 0.376E+01 -.177E-03 0.142E-02 -.780E-03
-.509E+02 -.159E+02 0.493E+02 0.557E+02 0.155E+02 -.518E+02 -.487E+01 0.347E+00 0.258E+01 0.127E-02 0.221E-02 -.158E-02
0.496E+01 -.715E+02 -.145E+02 -.475E+01 0.759E+02 0.178E+02 -.216E+00 -.439E+01 -.331E+01 0.198E-03 0.209E-02 -.278E-02
0.146E+02 -.705E+02 0.323E+02 -.144E+02 0.745E+02 -.362E+02 -.282E+00 -.401E+01 0.382E+01 -.188E-02 0.703E-02 -.771E-03
0.853E+02 0.936E+01 -.112E+02 -.904E+02 -.113E+02 0.112E+02 0.516E+01 0.194E+01 0.127E-01 -.744E-02 0.172E-02 0.180E-02
0.416E+02 -.565E+02 -.305E+02 -.450E+02 0.605E+02 0.319E+02 0.341E+01 -.404E+01 -.136E+01 -.397E-03 0.158E-02 0.202E-02
-.576E+02 -.399E+02 -.236E+02 0.628E+02 0.419E+02 0.237E+02 -.516E+01 -.198E+01 -.736E-01 0.119E-02 0.289E-02 0.280E-02
0.805E+01 0.300E+02 -.629E+02 -.836E+01 -.339E+02 0.667E+02 0.315E+00 0.392E+01 -.386E+01 -.468E-03 0.242E-02 0.352E-02
0.247E+02 0.804E+02 0.116E+02 -.267E+02 -.853E+02 -.115E+02 0.253E+01 0.489E+01 0.504E-01 0.179E-02 -.455E-02 -.231E-02
-.127E+01 0.345E+01 0.769E+02 0.608E-01 -.974E+00 -.820E+02 0.971E+00 -.241E+01 0.500E+01 0.456E-02 -.133E-02 -.447E-02
-.440E+02 0.453E+02 0.418E+02 0.456E+02 -.475E+02 -.444E+02 -.183E+01 0.314E+01 0.328E+01 0.315E-02 0.849E-03 -.328E-03
-.411E+02 0.359E+02 -.525E+02 0.420E+02 -.371E+02 0.558E+02 -.104E+01 0.192E+01 -.436E+01 0.448E-02 0.205E-03 -.112E-02
-.530E+02 -.364E+02 0.659E+01 0.540E+02 0.390E+02 -.683E+01 -.189E+01 -.430E+01 0.210E+00 0.573E-02 0.448E-02 -.124E-02
0.153E+03 0.191E+02 0.120E+03 -.157E+03 -.181E+02 -.124E+03 0.471E+01 -.992E+00 0.458E+01 -.185E-01 0.118E-01 -.249E-01
0.262E+02 -.124E+03 0.118E+03 -.257E+02 0.124E+03 -.118E+03 -.497E+00 -.205E+00 -.147E+00 -.643E-03 0.127E-01 -.129E-01
0.133E+03 -.113E+03 -.374E+02 -.137E+03 0.118E+03 0.390E+02 0.403E+01 -.490E+01 -.166E+01 -.206E-01 0.288E-01 0.181E-01
0.104E+02 -.917E+02 -.140E+03 -.985E+01 0.914E+02 0.140E+03 -.532E+00 0.269E+00 -.234E+00 -.159E-02 0.154E-01 0.179E-01
-.371E+02 0.158E+03 0.106E+03 0.405E+02 -.162E+03 -.111E+03 -.249E+01 0.434E+01 0.478E+01 0.257E-01 -.160E-01 -.200E-01
-.173E+03 0.604E+02 0.154E+02 0.174E+03 -.599E+02 -.149E+02 -.225E+00 -.119E+01 -.139E+00 0.247E-01 0.416E-02 -.588E-02
-----------------------------------------------------------------------------------------------
0.552E+02 0.379E+01 0.324E+02 0.284E-13 -.568E-13 0.107E-12 -.552E+02 -.385E+01 -.323E+02 0.540E-01 0.755E-01 -.752E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.32705 5.72073 6.07329 -0.058414 0.043609 0.066763
5.44294 6.54270 4.64727 -0.001115 0.024233 0.013494
5.49406 6.69577 7.38957 0.006661 -0.042123 -0.070043
6.58334 4.68640 6.21298 -0.189003 0.026355 0.038744
10.28128 7.97876 5.01186 -0.000563 -0.008263 -0.005880
3.99472 5.04491 6.10837 -0.014109 0.020386 -0.003878
4.34450 5.89745 3.00867 0.007247 -0.005065 0.004874
3.41849 6.83599 4.20296 -0.000128 -0.007432 -0.001499
3.89952 8.19884 2.15664 0.001044 0.001322 0.000783
5.65151 7.95448 2.39382 -0.003359 0.002217 -0.000451
4.71848 8.90479 3.57725 -0.005393 0.000349 0.002958
4.62155 8.53240 6.95691 -0.007785 -0.007428 0.013056
3.53216 7.33691 7.71425 0.012313 0.005103 -0.003610
4.21213 9.10467 9.35196 -0.004843 0.006588 0.004844
5.93038 8.69270 9.09812 0.000859 0.000283 0.003629
4.83469 7.50930 9.85759 0.002657 -0.001282 0.000169
6.63188 2.91269 5.14104 0.488136 0.017477 0.119220
6.91888 4.37810 4.17109 -0.231845 0.064915 -0.083119
9.10363 3.18249 4.53469 -0.179700 0.985919 0.691691
8.92396 3.45239 6.33631 -0.148506 0.642100 -1.110821
9.13853 4.97227 5.24217 -0.807823 -1.725711 -0.027313
4.39633 6.76378 3.69267 -0.005438 0.013602 -0.008392
4.68398 8.03122 2.91033 -0.004235 -0.003445 0.002571
4.56581 7.73453 7.72116 -0.022238 0.016476 -0.007430
4.90665 8.29263 9.08953 -0.005107 -0.001557 0.002935
7.12691 3.90588 5.14417 1.003674 0.600563 -0.023401
8.67685 3.90372 5.31151 0.167012 -0.669192 0.380105
-----------------------------------------------------------------------------------
total drift: -0.010468 0.019244 -0.005946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -143.1578122159 eV
energy without entropy= -143.1817888791 energy(sigma->0) = -143.16580444
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.6 %
total charge
# of ion s p d tot
------------------------------------------
1 0.659 0.974 0.397 2.030
2 1.241 2.935 0.012 4.187
3 1.244 2.929 0.012 4.185
4 1.241 2.939 0.012 4.193
5 1.334 2.480 0.000 3.814
6 0.152 0.001 0.000 0.153
7 0.168 0.002 0.000 0.170
8 0.168 0.002 0.000 0.170
9 0.164 0.002 0.000 0.166
10 0.165 0.002 0.000 0.167
11 0.165 0.002 0.000 0.167
12 0.167 0.002 0.000 0.169
13 0.167 0.002 0.000 0.169
14 0.164 0.002 0.000 0.166
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.166 0.002 0.000 0.168
18 0.168 0.002 0.000 0.170
19 0.156 0.002 0.000 0.158
20 0.156 0.002 0.000 0.158
21 0.151 0.002 0.000 0.152
22 0.665 1.430 0.045 2.139
23 0.674 1.508 0.025 2.208
24 0.664 1.431 0.045 2.140
25 0.674 1.509 0.025 2.208
26 0.663 1.416 0.044 2.123
27 0.663 1.430 0.021 2.115
--------------------------------------------------
tot 12.33 21.01 0.64 33.98
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 0.000 0.003 -0.000 0.003
3 0.000 0.006 -0.000 0.006
4 0.000 0.003 -0.000 0.003
5 0.022 1.284 0.000 1.306
6 -0.000 0.000 0.000 -0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 -0.000 -0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 -0.000 0.000
20 0.000 0.000 -0.000 0.000
21 0.000 -0.000 -0.000 0.000
22 -0.000 0.000 0.000 0.000
23 -0.000 0.000 0.000 0.000
24 -0.000 0.000 0.000 0.000
25 0.000 0.000 0.000 0.000
26 -0.000 0.000 0.000 0.000
27 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.02 1.30 0.00 1.32
total amount of memory used by VASP MPI-rank0 222758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2268. kBytes
fftplans : 24078. kBytes
grid : 86169. kBytes
one-center: 165. kBytes
wavefun : 80078. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 404.826
User time (sec): 304.402
System time (sec): 100.424
Elapsed time (sec): 410.173
Maximum memory used (kb): 792128.
Average memory used (kb): N/A
Minor page faults: 387690
Major page faults: 0
Voluntary context switches: 45831